LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (6.42808 3.71126 175.753) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57078 7.42251 9.09068 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.8429166 -9.8429166 338.66533 -26.728977 -26.728977 1069.4539 -9.8429166 0 100 -9.9949729 -9.9949729 -4.1571995 -1.7732422 2.8420534 -13.54041 -9.9949729 0 200 -9.9959271 -9.9959271 -8.1534724 -7.9034084 1.0809019 -17.637911 -9.9959271 0 300 -9.9961122 -9.9961122 1.7649063 2.0316007 1.1958655 2.0672527 -9.9961122 0 400 -9.996124 -9.996124 0.13903023 -0.044247772 -0.015199133 0.4765376 -9.996124 0 500 -9.9961261 -9.9961261 0.24036569 0.15231361 0.058727514 0.51005594 -9.9961261 0 600 -9.9961267 -9.9961267 0.025547535 0.0045512562 -0.023153575 0.095244924 -9.9961267 0 700 -9.9961268 -9.9961268 0.00617254 -0.0049929054 -0.016362229 0.039872755 -9.9961268 0 800 -9.9995861 -9.9995861 45.755173 35.939546 43.301068 58.024905 -9.9995861 0 900 -10.021702 -10.021702 -7.3184673 -13.974725 -14.158325 6.1776476 -10.021702 0 1000 -10.0275 -10.0275 -0.94778042 0.093588259 -0.37852282 -2.5584067 -10.0275 0 1100 -10.029682 -10.029682 0.73601688 1.283979 -3.9431304 4.8672021 -10.029682 0 1200 -10.030926 -10.030926 1.4460116 1.3382398 2.3545626 0.64523234 -10.030926 0 1300 -10.031805 -10.031805 5.9849688 -6.2797464 13.593825 10.640827 -10.031805 0 1400 -10.032468 -10.032468 0.39372084 1.3101814 0.2395332 -0.36855204 -10.032468 0 1500 -10.032477 -10.032477 0.39256195 0.57238148 0.4299988 0.17530559 -10.032477 0 1600 -10.032483 -10.032483 0.38265747 0.59638875 0.40516328 0.14642038 -10.032483 0 1700 -10.032489 -10.032489 0.47545135 0.4048051 0.68437132 0.33717763 -10.032489 0 1800 -10.032502 -10.032502 -0.12297973 -0.089893891 -0.31039356 0.031348252 -10.032502 0 1900 -10.032509 -10.032509 0.0071677415 -0.25160713 0.13182056 0.1412898 -10.032509 0 2000 -10.032509 -10.032509 -0.074755662 -0.040968099 0.03211913 -0.21541802 -10.032509 0 2100 -10.032511 -10.032511 0.086300227 -0.07992772 0.26280247 0.076025934 -10.032511 0 2200 -10.032512 -10.032512 -0.0044885709 -0.015766689 0.034176824 -0.031875847 -10.032512 0 2300 -10.032512 -10.032512 0.034270438 0.016962486 0.029082576 0.056766253 -10.032512 0 2400 -10.032512 -10.032512 -0.0087179365 -0.0097965041 -0.01785972 0.0015024142 -10.032512 0 2500 -10.032512 -10.032512 -0.00019632747 -0.012287831 0.0018562039 0.0098426448 -10.032512 0 2600 -10.032512 -10.032512 -0.003923569 -0.0066397427 -0.0054611354 0.00033017101 -10.032512 0 2700 -10.032512 -10.032512 -0.0017771796 -0.00072400106 -0.0021118092 -0.0024957286 -10.032512 0 2800 -10.032512 -10.032512 -0.00027534286 0.00057124647 0.001090603 -0.0024878781 -10.032512 0 2900 -10.032512 -10.032512 -0.0001740033 0.0007983752 -0.0011251174 -0.00019526769 -10.032512 0 2979 -10.032512 -10.032512 -0.00016495068 0.00044346581 -0.00076461384 -0.000173704 -10.032512 0 Loop time of 24.6628 on 1 procs for 2979 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84291656638 -10.032512455 -10.032512455 Force two-norm initial, final = 2.94859 2.74055e-06 Force max component initial, final = 2.79871 1.99675e-06 Final line search alpha, max atom move = 1 1.99675e-06 Iterations, force evaluations = 2979 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.294 | 23.294 | 23.294 | 0.0 | 94.45 Neigh | 0.59926 | 0.59926 | 0.59926 | 0.0 | 2.43 Comm | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.97 Output | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.529 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 508 Dangerous builds = 297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2979 -9.8418022 -9.8418022 336.97097 70.357991 -120.90271 1061.4576 -9.8418022 0 3000 -9.9849469 -9.9849469 28.246601 16.65472 -19.10673 87.191813 -9.9849469 0 3100 -9.9922008 -9.9922008 -0.68312631 2.4256561 -5.2020495 0.72701448 -9.9922008 0 3200 -9.9931573 -9.9931573 1.0480452 6.6331454 2.8130287 -6.3020385 -9.9931573 0 3300 -9.9987324 -9.9987324 -12.695304 -19.512136 -5.7345686 -12.839208 -9.9987324 0 3400 -10.022855 -10.022855 -17.030545 -56.357691 -16.344547 21.610603 -10.022855 0 3500 -10.029071 -10.029071 -2.1430179 -2.6692179 -2.177182 -1.5826537 -10.029071 0 3600 -10.032184 -10.032184 -0.74782669 -1.2186843 -0.58552794 -0.43926782 -10.032184 0 3700 -10.032922 -10.032922 -0.036769265 -3.7917895 7.2337579 -3.5522762 -10.032922 0 3800 -10.033513 -10.033513 -1.2879895 -1.0564526 0.065203556 -2.8727195 -10.033513 0 3900 -10.033874 -10.033874 1.1808798 0.23040261 -0.18315578 3.4953927 -10.033874 0 4000 -10.03433 -10.03433 0.19068812 -0.15076602 0.58274386 0.14008651 -10.03433 0 4100 -10.034454 -10.034454 2.9305906 0.83114134 3.4604718 4.5001586 -10.034454 0 4200 -10.034747 -10.034747 0.17271366 -0.19491177 0.31452488 0.39852787 -10.034747 0 4300 -10.034777 -10.034777 -0.13953485 -0.74357928 0.51099364 -0.18601892 -10.034777 0 4400 -10.034781 -10.034781 0.015557729 -0.037668629 0.14255955 -0.058217731 -10.034781 0 4500 -10.034787 -10.034787 0.01412308 -0.070826739 -0.11153855 0.22473453 -10.034787 0 4600 -10.034792 -10.034792 0.16614371 0.00030556686 0.24432518 0.25380037 -10.034792 0 4700 -10.034793 -10.034793 -0.031259299 -0.11957385 0.15207442 -0.12627847 -10.034793 0 4800 -10.034793 -10.034793 0.080910396 0.1262701 0.024110864 0.09235022 -10.034793 0 4900 -10.034793 -10.034793 0.0057155643 0.0093563948 0.011974351 -0.004184053 -10.034793 0 5000 -10.034793 -10.034793 -0.017195902 -0.030754184 0.026373363 -0.047206886 -10.034793 0 5100 -10.034793 -10.034793 0.00016256097 -0.0041537366 0.0072674132 -0.0026259937 -10.034793 0 5200 -10.034793 -10.034793 -0.0029382112 0.004469713 -0.0025673462 -0.010717 -10.034793 0 5300 -10.034793 -10.034793 0.00053420488 0.00042890469 -0.00033448573 0.0015081957 -10.034793 0 5400 -10.034793 -10.034793 -0.0010075635 -0.00098326412 -0.00053742889 -0.0015019976 -10.034793 0 5500 -10.034793 -10.034793 -0.00029607222 -0.00051191682 -1.3901922e-05 -0.00036239791 -10.034793 0 5600 -10.034793 -10.034793 3.4294168e-05 -0.00028561069 0.00038727746 1.2157295e-06 -10.034793 0 5700 -10.034793 -10.034793 0.00016988523 0.00015348777 0.00017814215 0.00017802578 -10.034793 0 5795 -10.034793 -10.034793 8.2418184e-06 1.5857022e-05 2.462184e-05 -1.5753407e-05 -10.034793 0 Loop time of 20.678 on 1 procs for 2816 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84180220572 -10.0347934404 -10.0347934404 Force two-norm initial, final = 2.94616 1.00437e-07 Force max component initial, final = 2.77817 6.45794e-08 Final line search alpha, max atom move = 1 6.45794e-08 Iterations, force evaluations = 2816 5616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 93.85 Neigh | 0.57688 | 0.57688 | 0.57688 | 0.0 | 2.79 Comm | 0.23208 | 0.23208 | 0.23208 | 0.0 | 1.12 Output | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4625 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 558 Dangerous builds = 320 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -10.034793 -10.034793 8.2418166e-06 1.5857021e-05 2.4621839e-05 -1.575341e-05 -10.034793 0 5800 -10.034793 -10.034793 2.2966461e-09 -2.0660761e-07 1.7491092e-07 3.8586635e-08 -10.034793 0 Loop time of 0.0331089 on 1 procs for 5 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 = -10.0347934404 -10.0347934404 -10.0347934404 Force two-norm initial, final = 9.50033e-08 1.93707e-08 Force max component initial, final = 6.44351e-08 4.70809e-09 Final line search alpha, max atom move = 0.5 2.35404e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032042 | 0.032042 | 0.032042 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Other | | 0.0007544 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 5800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5800 -10.03368 -10.03368 2.0908314 -10.597469 11.341433 5.5285301 -10.03368 0 5900 -10.033703 -10.033703 -0.087085636 -0.1180118 0.0083007438 -0.15154585 -10.033703 0 6000 -10.033704 -10.033704 0.14399938 0.141836 0.11012368 0.18003845 -10.033704 0 6100 -10.033704 -10.033704 -0.070379076 -0.0206324 -0.037686486 -0.15281834 -10.033704 0 6200 -10.033704 -10.033704 0.0066929999 0.0099169375 -0.0066124264 0.016774489 -10.033704 0 6300 -10.033704 -10.033704 0.00030697741 -0.00024295326 0.00089649604 0.00026738945 -10.033704 0 6400 -10.033704 -10.033704 2.4444903e-05 1.0716765e-05 6.615508e-05 -3.5371377e-06 -10.033704 0 6500 -10.033704 -10.033704 5.2102623e-06 1.4118679e-05 -4.2158055e-07 1.9336884e-06 -10.033704 0 6505 -10.033704 -10.033704 1.0318025e-07 -1.8405735e-06 3.0757988e-07 1.8425343e-06 -10.033704 0 Loop time of 7.02059 on 1 procs for 705 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0336798273 -10.0337040527 -10.0337040527 Force two-norm initial, final = 0.0432527 8.44883e-09 Force max component initial, final = 0.0296804 4.82179e-09 Final line search alpha, max atom move = 0.5 2.41089e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7704 | 6.7704 | 6.7704 | 0.0 | 96.44 Neigh | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 0.05 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 0.63 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.02 Other | | 0.2002 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 6505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6505 -10.030948 -10.030948 5.7979447 -8.7812107 11.808211 14.366834 -10.030948 0 6600 -10.031058 -10.031058 0.032741366 0.080889995 0.0088263479 0.0085077554 -10.031058 0 6700 -10.031058 -10.031058 0.026216836 -0.066515637 0.053862175 0.091303968 -10.031058 0 6800 -10.031058 -10.031058 0.037950238 0.026229369 0.031101449 0.056519894 -10.031058 0 6900 -10.031058 -10.031058 0.0028012268 0.0022497327 -0.0014576416 0.0076115892 -10.031058 0 7000 -10.031058 -10.031058 0.0091061767 0.016986005 0.0061717536 0.0041607711 -10.031058 0 7100 -10.031058 -10.031058 -0.00019730869 0.00024821925 0.00012405508 -0.0009642004 -10.031058 0 7200 -10.031058 -10.031058 -0.0010701547 -0.00085860475 -0.0028853564 0.00053349711 -10.031058 0 7300 -10.031058 -10.031058 2.4693175e-05 5.2860014e-06 6.9915971e-05 -1.1224466e-06 -10.031058 0 7400 -10.031058 -10.031058 -5.9601332e-05 -2.7762003e-05 -7.8774776e-05 -7.2267216e-05 -10.031058 0 7440 -10.031058 -10.031058 -1.1001893e-05 -1.4731033e-05 -6.5596818e-06 -1.1714963e-05 -10.031058 0 Loop time of 10.9235 on 1 procs for 935 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0309481228 -10.0310584575 -10.0310584575 Force two-norm initial, final = 0.0544813 5.26241e-08 Force max component initial, final = 0.0376003 3.85701e-08 Final line search alpha, max atom move = 1 3.85701e-08 Iterations, force evaluations = 935 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 96.09 Neigh | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.09 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 1.19 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.02 Other | | 0.2847 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 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 : 7440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7440 -10.027571 -10.027571 6.9886802 -7.8972509 10.973095 17.890196 -10.027571 0 7500 -10.027733 -10.027733 -0.18495937 -0.41545916 0.10798507 -0.24740401 -10.027733 0 7600 -10.027736 -10.027736 0.0070339412 -0.030864884 -0.11307588 0.16504259 -10.027736 0 7700 -10.027736 -10.027736 -0.030663542 -0.02872916 -0.033157976 -0.03010349 -10.027736 0 7800 -10.027736 -10.027736 0.023738219 0.024111726 0.023580988 0.023521942 -10.027736 0 7900 -10.027736 -10.027736 0.012965877 0.014884557 0.019649569 0.0043635057 -10.027736 0 8000 -10.027736 -10.027736 0.00013827815 -2.0496385e-05 1.437824e-06 0.00043389302 -10.027736 0 8100 -10.027736 -10.027736 -5.158221e-05 -0.00033485667 -0.00021399134 0.00039410138 -10.027736 0 8200 -10.027736 -10.027736 -1.7238545e-07 7.1054132e-07 4.77316e-07 -1.7050137e-06 -10.027736 0 8203 -10.027736 -10.027736 -3.5673262e-09 -1.8441216e-07 1.9534275e-07 -2.1632573e-08 -10.027736 0 Loop time of 5.90731 on 1 procs for 763 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0275707055 -10.0277362688 -10.0277362688 Force two-norm initial, final = 0.0596632 2.5395e-09 Force max component initial, final = 0.0468304 5.34819e-10 Final line search alpha, max atom move = 0.5 2.6741e-10 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6976 | 5.6976 | 5.6976 | 0.0 | 96.45 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.31 Comm | 0.052221 | 0.052221 | 0.052221 | 0.0 | 0.88 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.03 Other | | 0.1371 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 8203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8203 -10.024229 -10.024229 6.7585633 -6.3759715 8.8548763 17.796785 -10.024229 0 8300 -10.024385 -10.024385 0.035160948 -0.10366224 -0.12003806 0.32918315 -10.024385 0 8400 -10.024393 -10.024393 0.25604059 0.12898675 0.19927864 0.43985638 -10.024393 0 8500 -10.024393 -10.024393 0.018837622 0.017056854 0.058564688 -0.019108676 -10.024393 0 8600 -10.024393 -10.024393 -0.012829087 -0.0051146365 -0.0016454534 -0.031727171 -10.024393 0 8700 -10.024393 -10.024393 -0.00030083521 -0.00097839403 0.0031966326 -0.0031207442 -10.024393 0 8800 -10.024393 -10.024393 -3.2229996e-05 0.0014466578 -0.0016951719 0.0001518241 -10.024393 0 8869 -10.024393 -10.024393 5.8058607e-05 4.1566294e-05 0.00011632602 1.6283508e-05 -10.024393 0 Loop time of 4.6702 on 1 procs for 666 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0242291139 -10.0243930649 -10.0243930649 Force two-norm initial, final = 0.0557017 5.68535e-07 Force max component initial, final = 0.0465963 3.04609e-07 Final line search alpha, max atom move = 1 3.04609e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5123 | 4.5123 | 4.5123 | 0.0 | 96.62 Neigh | 0.0095713 | 0.0095713 | 0.0095713 | 0.0 | 0.20 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 0.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.03 Other | | 0.106 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 8869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8869 -10.021337 -10.021337 5.9373392 -4.8292777 6.9936076 15.647688 -10.021337 0 8900 -10.021452 -10.021452 0.52911233 0.31252662 0.59000027 0.68481011 -10.021452 0 9000 -10.021462 -10.021462 0.038185769 0.16073352 0.064483879 -0.1106601 -10.021462 0 9100 -10.021462 -10.021462 -9.6352178e-07 0.00025902652 -0.00032578454 6.386746e-05 -10.021462 0 9200 -10.021462 -10.021462 0.00028251709 -0.00017419145 0.00058450529 0.00043723743 -10.021462 0 9300 -10.021462 -10.021462 -0.00020362612 -0.00037035659 -8.4550743e-06 -0.0002320667 -10.021462 0 9400 -10.021462 -10.021462 -8.8920838e-05 -9.0897461e-05 -4.4945423e-05 -0.00013091963 -10.021462 0 9500 -10.021462 -10.021462 -6.7161491e-05 -5.6062161e-05 -7.6010025e-05 -6.9412286e-05 -10.021462 0 9575 -10.021462 -10.021462 2.1473254e-09 -1.2920402e-08 -4.1378752e-09 2.3500254e-08 -10.021462 0 Loop time of 5.19652 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0213367186 -10.0214624415 -10.0214624415 Force two-norm initial, final = 0.0475663 1.04687e-08 Force max component initial, final = 0.0409784 2.1931e-09 Final line search alpha, max atom move = 0.5 1.09655e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9897 | 4.9897 | 4.9897 | 0.0 | 96.02 Neigh | 0.0081582 | 0.0081582 | 0.0081582 | 0.0 | 0.16 Comm | 0.05048 | 0.05048 | 0.05048 | 0.0 | 0.97 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.03 Other | | 0.1464 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9575 -10.019129 -10.019129 4.7011503 -3.11027 5.0697223 12.143999 -10.019129 0 9600 -10.019196 -10.019196 0.4656404 -0.14340857 2.3811447 -0.84081489 -10.019196 0 9700 -10.019204 -10.019204 -0.066031815 -0.1344937 -0.022957686 -0.040644056 -10.019204 0 9800 -10.019204 -10.019204 0.0001121156 -0.0039339173 -0.0041740943 0.0084443584 -10.019204 0 9900 -10.019204 -10.019204 0.00026552986 0.0033051618 -0.012142649 0.009634077 -10.019204 0 10000 -10.019204 -10.019204 -0.0025905483 -0.0014686946 -0.0026095221 -0.0036934284 -10.019204 0 10100 -10.019204 -10.019204 0.00026367231 0.00034437721 0.00034811403 9.8525698e-05 -10.019204 0 10200 -10.019204 -10.019204 -6.2012629e-05 -9.796485e-05 -9.4117994e-05 6.0449578e-06 -10.019204 0 10300 -10.019204 -10.019204 1.1465252e-05 1.7091127e-05 1.6564411e-05 7.4021915e-07 -10.019204 0 10305 -10.019204 -10.019204 -1.6885254e-06 -2.961024e-06 4.5935587e-07 -2.5639082e-06 -10.019204 0 Loop time of 5.48062 on 1 procs for 730 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0191287528 -10.0192040634 -10.0192040634 Force two-norm initial, final = 0.0361444 1.15744e-08 Force max component initial, final = 0.0318091 7.75754e-09 Final line search alpha, max atom move = 0.5 3.87877e-09 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2898 | 5.2898 | 5.2898 | 0.0 | 96.52 Neigh | 0.0061622 | 0.0061622 | 0.0061622 | 0.0 | 0.11 Comm | 0.046504 | 0.046504 | 0.046504 | 0.0 | 0.85 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.03 Other | | 0.1362 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 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 : 10305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10305 -10.017723 -10.017723 2.8604126 -2.2293206 3.0959414 7.7146171 -10.017723 0 10400 -10.017754 -10.017754 -0.010393347 -0.13963221 0.101051 0.0074011759 -10.017754 0 10500 -10.017754 -10.017754 0.038252803 0.022197337 0.058913164 0.033647909 -10.017754 0 10600 -10.017754 -10.017754 -0.0068867088 -0.0011517977 -0.020950758 0.001442429 -10.017754 0 10700 -10.017754 -10.017754 0.0001273831 -0.00053977878 -0.00021572056 0.0011376486 -10.017754 0 10800 -10.017754 -10.017754 0.00059375176 0.00070257814 0.00074380494 0.0003348722 -10.017754 0 10900 -10.017754 -10.017754 -9.5476287e-06 8.5047097e-06 2.3814398e-06 -3.9529036e-05 -10.017754 0 11000 -10.017754 -10.017754 -8.9148499e-06 -1.2340127e-05 -1.3569303e-05 -8.3511976e-07 -10.017754 0 11021 -10.017754 -10.017754 -2.2759916e-09 9.5259045e-09 -9.6834919e-09 -6.6703873e-09 -10.017754 0 Loop time of 6.06538 on 1 procs for 716 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.017723428 -10.0177543245 -10.0177543245 Force two-norm initial, final = 0.0230081 1.25571e-09 Force max component initial, final = 0.0202103 2.49641e-10 Final line search alpha, max atom move = 0.5 1.2482e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8355 | 5.8355 | 5.8355 | 0.0 | 96.21 Neigh | 0.0056479 | 0.0056479 | 0.0056479 | 0.0 | 0.09 Comm | 0.071043 | 0.071043 | 0.071043 | 0.0 | 1.17 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.02 Other | | 0.1515 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 11021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11021 -10.017174 -10.017174 1.1640916 -0.79272624 1.2125284 3.0724727 -10.017174 0 11100 -10.017179 -10.017179 0.062311911 0.080231674 0.057022701 0.049681357 -10.017179 0 11200 -10.017179 -10.017179 0.037183004 -0.027414436 0.035265826 0.10369762 -10.017179 0 11300 -10.017179 -10.017179 0.021352999 0.01623121 -0.0012818926 0.049109679 -10.017179 0 11400 -10.017179 -10.017179 0.051855157 0.040358467 0.04729361 0.067913396 -10.017179 0 11500 -10.017179 -10.017179 -0.0042050923 -0.0026168834 -0.0070586445 -0.0029397491 -10.017179 0 11600 -10.017179 -10.017179 0.0006889918 0.0014858112 0.0002687819 0.00031238229 -10.017179 0 11644 -10.017179 -10.017179 4.8914299e-06 2.2254805e-05 0.00019530308 -0.00020288359 -10.017179 0 Loop time of 4.4145 on 1 procs for 623 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171740509 -10.0171790417 -10.0171790417 Force two-norm initial, final = 0.00908627 7.74234e-07 Force max component initial, final = 0.00804989 5.31552e-07 Final line search alpha, max atom move = 1 5.31552e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2444 | 4.2444 | 4.2444 | 0.0 | 96.15 Neigh | 0.004667 | 0.004667 | 0.004667 | 0.0 | 0.11 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 0.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.03 Other | | 0.1247 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644 -10.017497 -10.017497 -0.7368749 0.1769344 -0.68668802 -1.7008711 -10.017497 0 11700 -10.017498 -10.017498 -0.13985849 -0.2021915 -0.04339744 -0.17398652 -10.017498 0 11800 -10.017498 -10.017498 -0.0074033241 0.00043088303 -0.0079225997 -0.014718256 -10.017498 0 11900 -10.017498 -10.017498 -0.0019432963 -0.0004587895 -0.0021418015 -0.0032292978 -10.017498 0 12000 -10.017498 -10.017498 -0.00078507309 -0.00077781811 -0.00077974671 -0.00079765445 -10.017498 0 12100 -10.017498 -10.017498 -8.8670483e-05 -0.00015345292 -0.00014716458 3.4606053e-05 -10.017498 0 12200 -10.017498 -10.017498 -1.5018891e-05 -2.0437448e-05 -1.9289941e-05 -5.3292842e-06 -10.017498 0 12300 -10.017498 -10.017498 -3.6313346e-06 -3.9420309e-06 -3.7637791e-06 -3.188194e-06 -10.017498 0 12348 -10.017498 -10.017498 -2.1761249e-08 2.3866107e-08 1.4170001e-08 -1.0331985e-07 -10.017498 0 Loop time of 4.95842 on 1 procs for 704 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.017496998 -10.0174984229 -10.0174984229 Force two-norm initial, final = 0.0049207 7.31882e-10 Force max component initial, final = 0.00445647 2.70709e-10 Final line search alpha, max atom move = 0.5 1.35355e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7485 | 4.7485 | 4.7485 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 0.87 Output | 0.039169 | 0.039169 | 0.039169 | 0.0 | 0.79 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.03 Other | | 0.1263 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12348 -10.018688 -10.018688 -2.1886756 1.9304599 -2.4081226 -6.0883641 -10.018688 0 12400 -10.018708 -10.018708 -0.058647266 -0.025442685 -0.060916648 -0.089582464 -10.018708 0 12500 -10.018708 -10.018708 -0.010535494 -0.007869985 -0.010530013 -0.013206483 -10.018708 0 12600 -10.018708 -10.018708 0.001823703 0.00521817 -0.0041789039 0.0044318429 -10.018708 0 12700 -10.018708 -10.018708 -0.00019306055 0.00027788574 -0.0003034214 -0.000553646 -10.018708 0 12800 -10.018708 -10.018708 0.00026147483 -8.2081073e-05 0.00026367141 0.00060283416 -10.018708 0 12900 -10.018708 -10.018708 2.372102e-05 4.989902e-05 2.8755098e-05 -7.4910565e-06 -10.018708 0 13000 -10.018708 -10.018708 8.0912865e-06 1.3286305e-05 1.1781145e-05 -7.9359053e-07 -10.018708 0 13068 -10.018708 -10.018708 1.2135118e-08 1.5526885e-07 -3.4603823e-07 2.2717473e-07 -10.018708 0 Loop time of 7.38346 on 1 procs for 720 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0186882164 -10.0187081925 -10.0187081925 Force two-norm initial, final = 0.0182413 2.79939e-09 Force max component initial, final = 0.0159518 9.06577e-10 Final line search alpha, max atom move = 0.5 4.53289e-10 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5568 | 6.5568 | 6.5568 | 0.0 | 88.80 Neigh | 0.0069003 | 0.0069003 | 0.0069003 | 0.0 | 0.09 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 2.34 Output | 0.01508 | 0.01508 | 0.01508 | 0.0 | 0.20 Modify | 0.050517 | 0.050517 | 0.050517 | 0.0 | 0.68 Other | | 0.5817 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 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 : 13068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13068 -10.020698 -10.020698 -3.8801875 2.7886579 -4.1652435 -10.263977 -10.020698 0 13100 -10.020751 -10.020751 0.16649542 0.29208108 0.30279026 -0.095385068 -10.020751 0 13200 -10.020755 -10.020755 -0.051731909 -0.11062723 -0.1970521 0.1524836 -10.020755 0 13300 -10.020755 -10.020755 0.065130587 0.16006807 0.031473322 0.0038503677 -10.020755 0 13400 -10.020755 -10.020755 -0.0084812348 -0.11137097 0.1016635 -0.015736234 -10.020755 0 13500 -10.020755 -10.020755 -0.0012173576 0.0059302364 -0.005950361 -0.0036319481 -10.020755 0 13600 -10.020755 -10.020755 0.00069344249 -0.0013249542 0.0020686265 0.0013366552 -10.020755 0 13700 -10.020755 -10.020755 7.2993845e-05 -0.00016232611 0.00022498215 0.00015632549 -10.020755 0 13774 -10.020755 -10.020755 -2.6519074e-09 7.4103281e-09 5.1077023e-08 -6.6443073e-08 -10.020755 0 Loop time of 4.6375 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 = -10.0206979153 -10.020755491 -10.020755491 Force two-norm initial, final = 0.030531 1.86547e-08 Force max component initial, final = 0.0268899 3.66393e-09 Final line search alpha, max atom move = 0.5 1.83197e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4852 | 4.4852 | 4.4852 | 0.0 | 96.72 Neigh | 0.0089178 | 0.0089178 | 0.0089178 | 0.0 | 0.19 Comm | 0.038252 | 0.038252 | 0.038252 | 0.0 | 0.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.02 Other | | 0.1038 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 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 : 13774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13774 -10.023428 -10.023428 -5.3839102 3.8202159 -5.9873782 -13.984568 -10.023428 0 13800 -10.023518 -10.023518 0.60167683 -0.10417989 0.40041899 1.5087914 -10.023518 0 13900 -10.023529 -10.023529 -0.69122749 -0.79840699 -0.52733905 -0.74793644 -10.023529 0 14000 -10.023533 -10.023533 -0.27984409 -0.32086376 -0.5242217 0.0055531912 -10.023533 0 14100 -10.023534 -10.023534 -0.1252424 -0.043512698 -0.11577521 -0.21643929 -10.023534 0 14200 -10.023534 -10.023534 -0.0084960465 0.013222271 -0.0056680963 -0.033042314 -10.023534 0 14300 -10.023534 -10.023534 -0.024756807 -0.035687989 -0.020224271 -0.01835816 -10.023534 0 14397 -10.023534 -10.023534 -0.00018913464 -0.00034772885 -0.00040483425 0.00018515916 -10.023534 0 Loop time of 4.1546 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0234281522 -10.0235344793 -10.0235344793 Force two-norm initial, final = 0.0418843 1.63131e-06 Force max component initial, final = 0.0366322 1.0603e-06 Final line search alpha, max atom move = 1 1.0603e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0156 | 4.0156 | 4.0156 | 0.0 | 96.65 Neigh | 0.010736 | 0.010736 | 0.010736 | 0.0 | 0.26 Comm | 0.034457 | 0.034457 | 0.034457 | 0.0 | 0.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.09257 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 14397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14397 -10.02668 -10.02668 -6.0736497 5.3652576 -7.5477468 -16.03846 -10.02668 0 14400 -10.026692 -10.026692 1.7705937 -4.799472 5.1792211 4.932032 -10.026692 0 14500 -10.026825 -10.026825 0.10308203 0.098302005 0.22151401 -0.010569918 -10.026825 0 14600 -10.026826 -10.026826 0.040277254 -0.0056745559 0.018654744 0.10785157 -10.026826 0 14700 -10.026826 -10.026826 0.076629347 0.008117384 0.014072101 0.20769856 -10.026826 0 14800 -10.026827 -10.026827 0.0031576604 0.028711345 0.029952639 -0.049191003 -10.026827 0 14900 -10.026827 -10.026827 0.0024753697 0.004303335 0.0049089779 -0.0017862037 -10.026827 0 15000 -10.026827 -10.026827 0.00048311916 0.0013790501 0.0017906044 -0.001720297 -10.026827 0 15100 -10.026827 -10.026827 2.1511766e-06 1.0161289e-05 2.238467e-06 -5.9462262e-06 -10.026827 0 15103 -10.026827 -10.026827 3.0706279e-09 -1.093273e-07 1.987424e-07 -8.020321e-08 -10.026827 0 Loop time of 4.767 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 = -10.0266799821 -10.0268265769 -10.0268265769 Force two-norm initial, final = 0.0494357 2.0562e-08 Force max component initial, final = 0.0420042 4.94873e-09 Final line search alpha, max atom move = 0.5 2.47437e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6071 | 4.6071 | 4.6071 | 0.0 | 96.65 Neigh | 0.012711 | 0.012711 | 0.012711 | 0.0 | 0.27 Comm | 0.038951 | 0.038951 | 0.038951 | 0.0 | 0.82 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.02 Other | | 0.1069 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 15103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15103 -10.030098 -10.030098 -6.2707619 6.8010896 -9.0589864 -16.554389 -10.030098 0 15200 -10.030256 -10.030256 0.11612166 0.20133133 0.16926823 -0.022234591 -10.030256 0 15300 -10.030256 -10.030256 0.05108608 -0.007157877 0.071330614 0.089085504 -10.030256 0 15400 -10.030257 -10.030257 0.086576445 0.073855779 0.011893373 0.17398018 -10.030257 0 15500 -10.030257 -10.030257 -0.09939398 -0.20518219 0.048452035 -0.14145178 -10.030257 0 15600 -10.030258 -10.030258 -0.051841057 0.011137286 -0.074213741 -0.092446716 -10.030258 0 15700 -10.030258 -10.030258 -0.0042469486 -0.0019601664 -0.0034799974 -0.0073006819 -10.030258 0 15800 -10.030258 -10.030258 -0.0044078311 -0.0090098556 -0.0038139912 -0.0003996464 -10.030258 0 15900 -10.030258 -10.030258 -4.0359502e-06 0.00012651391 -6.2924025e-05 -7.569773e-05 -10.030258 0 16000 -10.030258 -10.030258 -4.1027523e-07 -7.0438528e-06 -1.8848831e-06 7.6979103e-06 -10.030258 0 16061 -10.030258 -10.030258 2.1747775e-06 3.6966188e-06 1.2953498e-06 1.5323641e-06 -10.030258 0 Loop time of 6.29116 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0300979877 -10.0302576545 -10.0302576545 Force two-norm initial, final = 0.0534544 1.10846e-08 Force max component initial, final = 0.0433461 9.6754e-09 Final line search alpha, max atom move = 1 9.6754e-09 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0783 | 6.0783 | 6.0783 | 0.0 | 96.62 Neigh | 0.016971 | 0.016971 | 0.016971 | 0.0 | 0.27 Comm | 0.052488 | 0.052488 | 0.052488 | 0.0 | 0.83 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.03 Other | | 0.1415 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 16061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16061 -10.03311 -10.03311 -5.679355 8.1975262 -10.283408 -14.952183 -10.03311 0 16100 -10.033224 -10.033224 -0.54998875 0.695063 -2.5792132 0.23418393 -10.033224 0 16200 -10.033234 -10.033234 -0.0832425 -0.33738378 -0.21385256 0.30150884 -10.033234 0 16300 -10.033235 -10.033235 -0.015284249 -0.049657646 0.0088731947 -0.0050682967 -10.033235 0 16400 -10.033235 -10.033235 -0.0029967701 -0.0012822603 0.011821071 -0.019529121 -10.033235 0 16500 -10.033235 -10.033235 -0.014864042 -0.037483547 0.0027131386 -0.0098217193 -10.033235 0 16600 -10.033235 -10.033235 0.00018464323 0.00048547537 -0.0031354602 0.0032039145 -10.033235 0 16674 -10.033235 -10.033235 0.0015498398 0.0022946385 -0.00015102859 0.0025059096 -10.033235 0 Loop time of 4.06377 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.033109584 -10.0332351316 -10.0332351316 Force two-norm initial, final = 0.0528459 9.01924e-06 Force max component initial, final = 0.0391423 6.56043e-06 Final line search alpha, max atom move = 1 6.56043e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.93 | 3.93 | 3.93 | 0.0 | 96.71 Neigh | 0.0072896 | 0.0072896 | 0.0072896 | 0.0 | 0.18 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 0.82 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.02 Other | | 0.09198 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16674 -10.034888 -10.034888 -3.1736735 9.6972658 -10.970653 -8.2476329 -10.034888 0 16700 -10.03493 -10.03493 0.13020991 0.08699289 0.1580207 0.14561616 -10.03493 0 16800 -10.034933 -10.034933 0.0024037801 0.021503815 -0.28902967 0.27473719 -10.034933 0 16900 -10.034933 -10.034933 -0.059857937 -0.075553639 -0.040838319 -0.063181852 -10.034933 0 17000 -10.034933 -10.034933 0.0025906519 0.029242848 -0.00082465191 -0.02064624 -10.034933 0 17100 -10.034933 -10.034933 0.013998352 0.013943458 0.017352716 0.010698882 -10.034933 0 17200 -10.034933 -10.034933 0.0015916644 0.0023764586 0.0021359063 0.00026262827 -10.034933 0 17300 -10.034933 -10.034933 0.0002403337 0.00062181937 0.00047795799 -0.00037877626 -10.034933 0 17400 -10.034933 -10.034933 0.00036173359 0.0011203195 6.6506473e-05 -0.00010162523 -10.034933 0 17500 -10.034933 -10.034933 -2.0150884e-06 -8.7179672e-06 1.8928084e-05 -1.6255382e-05 -10.034933 0 17527 -10.034933 -10.034933 -4.4684074e-06 8.0712148e-07 -4.8551575e-06 -9.3571863e-06 -10.034933 0 Loop time of 5.6428 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0348877776 -10.0349334707 -10.0349334707 Force two-norm initial, final = 0.0442697 3.07847e-08 Force max component initial, final = 0.0287138 2.44916e-08 Final line search alpha, max atom move = 0.5 1.22458e-08 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4636 | 5.4636 | 5.4636 | 0.0 | 96.82 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.03 Comm | 0.047718 | 0.047718 | 0.047718 | 0.0 | 0.85 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.03 Other | | 0.128 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 17527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17527 -10.034448 -10.034448 0.90697665 11.046832 -10.751493 2.4255917 -10.034448 0 17600 -10.034459 -10.034459 -0.062256301 -0.15618015 0.014626446 -0.045215202 -10.034459 0 17700 -10.034459 -10.034459 -0.029179869 -0.032189779 -0.024473744 -0.030876084 -10.034459 0 17800 -10.034459 -10.034459 -0.0035444044 0.00288964 -0.0054744863 -0.0080483671 -10.034459 0 17900 -10.034459 -10.034459 -0.0005905447 -0.00039128655 0.0029315077 -0.0043118553 -10.034459 0 18000 -10.034459 -10.034459 -0.00071697735 -0.0023118426 -0.0018661709 0.0020270815 -10.034459 0 18100 -10.034459 -10.034459 0.00020411713 0.00044742852 0.00021542665 -5.0503777e-05 -10.034459 0 18200 -10.034459 -10.034459 -2.618067e-05 -2.6057202e-05 -3.5035931e-05 -1.7448877e-05 -10.034459 0 18238 -10.034459 -10.034459 6.5240939e-08 -1.5669639e-05 -9.2321309e-06 2.5097493e-05 -10.034459 0 Loop time of 4.56876 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 = -10.0344480934 -10.0344590573 -10.0344590573 Force two-norm initial, final = 0.0408655 8.95374e-08 Force max component initial, final = 0.0289102 6.56808e-08 Final line search alpha, max atom move = 0.5 3.28404e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4272 | 4.4272 | 4.4272 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037207 | 0.037207 | 0.037207 | 0.0 | 0.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.02 Other | | 0.103 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18238 -10.0311 -10.0311 6.3217343 11.578324 -9.5157804 16.902659 -10.0311 0 18300 -10.031252 -10.031252 -0.57171179 0.67491638 -0.75549475 -1.634557 -10.031252 0 18400 -10.031255 -10.031255 0.10428336 0.10224866 0.052443006 0.1581584 -10.031255 0 18500 -10.031255 -10.031255 -0.00091854582 -0.00077232158 -0.00081565881 -0.0011676571 -10.031255 0 18553 -10.031255 -10.031255 -4.2649843e-05 0.00012498986 1.8191704e-06 -0.00025475856 -10.031255 0 Loop time of 2.11739 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0310996646 -10.031254799 -10.031254799 Force two-norm initial, final = 0.0600117 8.27543e-07 Force max component initial, final = 0.0442364 6.66691e-07 Final line search alpha, max atom move = 1 6.66691e-07 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 96.56 Neigh | 0.0060136 | 0.0060136 | 0.0060136 | 0.0 | 0.28 Comm | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.03 Other | | 0.04804 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48596 ave 48596 max 48596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48596 Ave neighs/atom = 418.931 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18553 -10.024938 -10.024938 12.031224 10.729943 -7.5644236 32.928154 -10.024938 0 18600 -10.025442 -10.025442 -0.3797106 -0.77166424 -0.096615561 -0.27085199 -10.025442 0 18700 -10.025457 -10.025457 -0.011727226 -0.048265781 0.026764128 -0.013680025 -10.025457 0 18800 -10.025457 -10.025457 -0.022183951 -0.14166974 0.064412097 0.010705787 -10.025457 0 18900 -10.025457 -10.025457 0.0012132452 0.00025672459 0.00061410352 0.0027689074 -10.025457 0 19000 -10.025457 -10.025457 -0.00058714435 -0.00074712534 -0.00054630427 -0.00046800344 -10.025457 0 19100 -10.025457 -10.025457 -5.3014817e-05 -7.9383128e-06 -7.3452202e-05 -7.7653935e-05 -10.025457 0 19200 -10.025457 -10.025457 -8.8976445e-05 -7.942642e-05 -7.882878e-05 -0.00010867414 -10.025457 0 19242 -10.025457 -10.025457 -0.00055577044 -0.0010572647 -1.7356068e-05 -0.00059269056 -10.025457 0 Loop time of 4.60019 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0249378267 -10.0254568738 -10.0254568738 Force two-norm initial, final = 0.0948364 3.20924e-06 Force max component initial, final = 0.0861941 2.76837e-06 Final line search alpha, max atom move = 1 2.76837e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4344 | 4.4344 | 4.4344 | 0.0 | 96.40 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.51 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.83 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.02 Other | | 0.1029 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 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 : 19242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19242 -10.016895 -10.016895 16.029722 8.6446976 -5.4322263 44.876694 -10.016895 0 19300 -10.017796 -10.017796 -0.81671723 1.1387879 -0.74455561 -2.844384 -10.017796 0 19400 -10.017826 -10.017826 -0.073350519 -0.057041102 -0.090795753 -0.072214702 -10.017826 0 19500 -10.017826 -10.017826 -0.028417638 0.14728914 -0.041557808 -0.19098424 -10.017826 0 19600 -10.017827 -10.017827 -0.047494418 -0.078181517 -0.072358501 0.0080567645 -10.017827 0 19700 -10.017827 -10.017827 -0.00086989645 -0.0031642481 -0.0020594356 0.0026139943 -10.017827 0 19800 -10.017827 -10.017827 0.0018205134 0.0028288025 0.0023861452 0.0002465925 -10.017827 0 19900 -10.017827 -10.017827 -0.00027975822 1.3818302e-05 -0.00022377209 -0.00062932089 -10.017827 0 19948 -10.017827 -10.017827 -2.2280842e-06 -1.5781942e-06 -3.7909955e-06 -1.3150628e-06 -10.017827 0 Loop time of 4.71428 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 = -10.0168945023 -10.0178266299 -10.0178266299 Force two-norm initial, final = 0.123474 2.3845e-07 Force max component initial, final = 0.117515 5.27426e-08 Final line search alpha, max atom move = 0.5 2.63713e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 96.25 Neigh | 0.030043 | 0.030043 | 0.030043 | 0.0 | 0.64 Comm | 0.04031 | 0.04031 | 0.04031 | 0.0 | 0.86 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.03 Other | | 0.1051 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 19948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19948 -10.00814 -10.00814 18.483471 6.3050846 -3.4753758 52.620703 -10.00814 0 20000 -10.009295 -10.009295 -0.15760157 -0.0013160037 0.093871266 -0.56535998 -10.009295 0 20100 -10.009342 -10.009342 -0.11063868 -0.13935546 -0.13189914 -0.060661445 -10.009342 0 20200 -10.009342 -10.009342 0.12090641 0.054459786 -0.0084085795 0.31666803 -10.009342 0 20300 -10.009343 -10.009343 -0.033579932 -0.041273613 0.0027660526 -0.062232236 -10.009343 0 20400 -10.009343 -10.009343 0.00030048978 0.00022792234 0.034855622 -0.034182075 -10.009343 0 20500 -10.009343 -10.009343 0.0077346053 0.009776198 0.011293581 0.0021340373 -10.009343 0 20600 -10.009343 -10.009343 0.00017974722 4.7641846e-05 0.00032189792 0.00016970188 -10.009343 0 20655 -10.009343 -10.009343 -2.666297e-07 -4.2605746e-07 -1.2281163e-07 -2.5102e-07 -10.009343 0 Loop time of 4.78406 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0081401616 -10.0093430292 -10.0093430292 Force two-norm initial, final = 0.142529 2.76334e-08 Force max component initial, final = 0.137864 6.39315e-09 Final line search alpha, max atom move = 0.5 3.19658e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6071 | 4.6071 | 4.6071 | 0.0 | 96.30 Neigh | 0.029815 | 0.029815 | 0.029815 | 0.0 | 0.62 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.02 Other | | 0.107 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20655 -9.9995525 -9.9995525 18.694947 3.4763127 -2.1036121 54.71214 -9.9995525 0 20700 -10.00075 -10.00075 -1.4607051 -0.54155489 -2.2141329 -1.6264276 -10.00075 0 20800 -10.000813 -10.000813 -0.24341625 0.93711823 -0.241304 -1.426063 -10.000813 0 20900 -10.000817 -10.000817 0.037144705 -0.22010522 0.14821235 0.18332699 -10.000817 0 21000 -10.000817 -10.000817 0.061268635 0.066451107 -0.02713677 0.14449157 -10.000817 0 21100 -10.000817 -10.000817 -0.031936242 -0.047957189 -0.033847734 -0.014003803 -10.000817 0 21200 -10.000817 -10.000817 0.01496124 0.0082604447 0.032461732 0.0041615422 -10.000817 0 21300 -10.000817 -10.000817 -0.0044091792 -0.0059073831 -0.0071195839 -0.00020057048 -10.000817 0 21400 -10.000817 -10.000817 -0.00014517342 -0.0002197347 -0.00036536744 0.00014958186 -10.000817 0 21500 -10.000817 -10.000817 -0.00036155675 -0.00044906832 -0.00035839026 -0.00027721167 -10.000817 0 21551 -10.000817 -10.000817 4.2097953e-05 0.00014596169 0.00035525679 -0.00037492462 -10.000817 0 Loop time of 6.0519 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99955248391 -10.0008170123 -10.0008170123 Force two-norm initial, final = 0.147271 1.40973e-06 Force max component initial, final = 0.14343 9.82797e-07 Final line search alpha, max atom move = 1 9.82797e-07 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8256 | 5.8256 | 5.8256 | 0.0 | 96.26 Neigh | 0.03505 | 0.03505 | 0.03505 | 0.0 | 0.58 Comm | 0.052369 | 0.052369 | 0.052369 | 0.0 | 0.87 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.03 Other | | 0.1371 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 21551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21551 -9.9915997 -9.9915997 17.82294 1.3789867 -1.1620568 53.251892 -9.9915997 0 21600 -9.9927185 -9.9927185 0.21248556 0.20894244 0.11023988 0.31827435 -9.9927185 0 21700 -9.9927708 -9.9927708 -0.65824618 -0.25873618 -1.0523999 -0.66360249 -9.9927708 0 21800 -9.9927721 -9.9927721 0.07626396 -0.042408808 0.19522369 0.075976998 -9.9927721 0 21900 -9.9927727 -9.9927727 0.032192217 -0.034935954 -0.043992633 0.17550524 -9.9927727 0 22000 -9.992773 -9.992773 0.0063840193 0.012797492 0.00089108154 0.0054634848 -9.992773 0 22100 -9.992773 -9.992773 0.00095455153 0.0011903994 0.0016849146 -1.1659448e-05 -9.992773 0 22200 -9.992773 -9.992773 0.00032631419 -0.00023548136 0.00098116057 0.00023326337 -9.992773 0 22277 -9.992773 -9.992773 -0.00046340909 -0.00057746508 -0.00048684199 -0.00032592019 -9.992773 0 Loop time of 4.80245 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99159974879 -9.99277300895 -9.99277300895 Force two-norm initial, final = 0.143014 2.16592e-06 Force max component initial, final = 0.139691 1.51594e-06 Final line search alpha, max atom move = 1 1.51594e-06 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6265 | 4.6265 | 4.6265 | 0.0 | 96.34 Neigh | 0.024419 | 0.024419 | 0.024419 | 0.0 | 0.51 Comm | 0.04109 | 0.04109 | 0.04109 | 0.0 | 0.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.03 Other | | 0.1089 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 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 : 22277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22277 -9.9845028 -9.9845028 16.346105 -0.032100622 -0.51525552 49.585672 -9.9845028 0 22300 -9.9853925 -9.9853925 1.4094467 1.849321 -5.736569 8.115588 -9.9853925 0 22400 -9.9855042 -9.9855042 -0.25835393 -0.048722933 -0.33464139 -0.39169748 -9.9855042 0 22500 -9.9855068 -9.9855068 -0.015585292 -0.049300037 -0.029128723 0.031672884 -9.9855068 0 22600 -9.985507 -9.985507 0.088606639 0.12295285 0.00046960207 0.14239746 -9.985507 0 22700 -9.985507 -9.985507 0.0012664001 -0.0031427158 0.0023041 0.0046378162 -9.985507 0 22800 -9.985507 -9.985507 0.00047672602 0.00052753422 0.0010553435 -0.00015269962 -9.985507 0 22900 -9.985507 -9.985507 5.0633179e-05 7.77144e-05 4.2858833e-05 3.1326304e-05 -9.985507 0 22983 -9.985507 -9.985507 -2.719381e-07 -2.353532e-07 -2.3646919e-07 -3.4399189e-07 -9.985507 0 Loop time of 4.62428 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 = -9.98450278444 -9.98550703467 -9.98550703467 Force two-norm initial, final = 0.133061 2.48578e-08 Force max component initial, final = 0.130156 5.28586e-09 Final line search alpha, max atom move = 0.5 2.64293e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4507 | 4.4507 | 4.4507 | 0.0 | 96.25 Neigh | 0.029131 | 0.029131 | 0.029131 | 0.0 | 0.63 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.85 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.1038 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 22983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22983 -9.9783348 -9.9783348 14.270911 -1.1236265 -0.23624085 44.172602 -9.9783348 0 23000 -9.9790188 -9.9790188 -1.667297 -1.4960125 -1.4182528 -2.0876257 -9.9790188 0 23100 -9.9791336 -9.9791336 0.1801749 -0.017130414 0.3558458 0.20180933 -9.9791336 0 23200 -9.9791346 -9.9791346 -0.040239263 0.097754192 0.013206906 -0.23167889 -9.9791346 0 23300 -9.9791347 -9.9791347 0.03107358 -0.011526581 0.055018981 0.049728341 -9.9791347 0 23400 -9.9791347 -9.9791347 0.00044425292 -0.012363748 0.0060006142 0.0076958922 -9.9791347 0 23500 -9.9791347 -9.9791347 0.003336942 0.002516733 0.012335431 -0.0048413384 -9.9791347 0 23600 -9.9791347 -9.9791347 -0.0080107231 -0.0089739391 -0.012297099 -0.0027611316 -9.9791347 0 23700 -9.9791347 -9.9791347 -0.006557526 -0.0088498439 -0.010505497 -0.00031723765 -9.9791347 0 23800 -9.9791347 -9.9791347 0.00012294406 0.00032867583 7.3661973e-05 -3.3505637e-05 -9.9791347 0 23900 -9.9791347 -9.9791347 4.3929813e-05 2.746915e-05 8.4123369e-05 2.019692e-05 -9.9791347 0 23909 -9.9791347 -9.9791347 -4.2327323e-06 -5.7894375e-06 6.5104232e-08 -6.9738635e-06 -9.9791347 0 Loop time of 6.03946 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97833476877 -9.97913472024 -9.97913472024 Force two-norm initial, final = 0.11858 2.85593e-08 Force max component initial, final = 0.116018 1.83164e-08 Final line search alpha, max atom move = 1 1.83164e-08 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8315 | 5.8315 | 5.8315 | 0.0 | 96.56 Neigh | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.29 Comm | 0.051353 | 0.051353 | 0.051353 | 0.0 | 0.85 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.03 Other | | 0.1371 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 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 : 23909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23909 -9.9730635 -9.9730635 12.246628 -1.6558335 -0.044581363 38.440299 -9.9730635 0 24000 -9.973669 -9.973669 -0.47555323 -0.37713642 -1.2171755 0.1676522 -9.973669 0 24100 -9.9736722 -9.9736722 0.12538972 0.10084184 0.15836751 0.1169598 -9.9736722 0 24200 -9.9736723 -9.9736723 0.011891289 0.027170446 0.013218103 -0.0047146821 -9.9736723 0 24300 -9.9736723 -9.9736723 -0.0014629336 -0.00065022624 -0.0016719691 -0.0020666055 -9.9736723 0 24386 -9.9736723 -9.9736723 0.00061442635 0.00011596198 0.0007437657 0.00098355138 -9.9736723 0 Loop time of 3.13195 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97306351293 -9.97367229882 -9.97367229882 Force two-norm initial, final = 0.103247 3.25926e-06 Force max component initial, final = 0.101019 2.5847e-06 Final line search alpha, max atom move = 1 2.5847e-06 Iterations, force evaluations = 477 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0189 | 3.0189 | 3.0189 | 0.0 | 96.39 Neigh | 0.01447 | 0.01447 | 0.01447 | 0.0 | 0.46 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 0.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.03 Other | | 0.07061 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48270 ave 48270 max 48270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48270 Ave neighs/atom = 416.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24386 -9.9686497 -9.9686497 10.25743 -1.8509764 0.054549699 32.568717 -9.9686497 0 24400 -9.9690046 -9.9690046 0.34439328 -3.8270228 4.1096949 0.7505078 -9.9690046 0 24500 -9.9690901 -9.9690901 0.57734602 1.1035639 0.15844561 0.47002858 -9.9690901 0 24600 -9.9690905 -9.9690905 -0.00039974897 -0.0024912438 -0.00045785179 0.0017498487 -9.9690905 0 24700 -9.9690905 -9.9690905 -1.7595102e-05 -0.00033016663 8.1312685e-05 0.00019606864 -9.9690905 0 24741 -9.9690905 -9.9690905 -1.1767253e-06 -1.1641475e-06 -6.9353612e-07 -1.6724923e-06 -9.9690905 0 Loop time of 2.33285 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 = -9.96864974087 -9.9690905171 -9.9690905171 Force two-norm initial, final = 0.0875335 1.06974e-07 Force max component initial, final = 0.0856311 2.52235e-08 Final line search alpha, max atom move = 0.5 1.26117e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2382 | 2.2382 | 2.2382 | 0.0 | 95.94 Neigh | 0.021112 | 0.021112 | 0.021112 | 0.0 | 0.91 Comm | 0.020454 | 0.020454 | 0.020454 | 0.0 | 0.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.03 Other | | 0.05236 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48206 ave 48206 max 48206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48206 Ave neighs/atom = 415.569 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24741 -9.9650444 -9.9650444 8.3533426 -1.8068245 0.096559437 26.770293 -9.9650444 0 24800 -9.9653349 -9.9653349 -0.01867795 0.19135431 -0.15615914 -0.091229014 -9.9653349 0 24900 -9.9653454 -9.9653454 0.11417759 0.15002933 0.1013007 0.091202745 -9.9653454 0 25000 -9.9653456 -9.9653456 -0.022510883 -0.035334493 -0.010079374 -0.022118783 -9.9653456 0 25100 -9.9653456 -9.9653456 -0.10821593 -0.09130738 -0.09321066 -0.14012974 -9.9653456 0 25193 -9.9653456 -9.9653456 0.00010289284 0.00029359779 -0.00017811704 0.00019319776 -9.9653456 0 Loop time of 3.01148 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96504442986 -9.96534564073 -9.96534564073 Force two-norm initial, final = 0.0719961 1.3543e-06 Force max component initial, final = 0.0704161 7.72581e-07 Final line search alpha, max atom move = 1 7.72581e-07 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9025 | 2.9025 | 2.9025 | 0.0 | 96.38 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 0.48 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 0.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.06796 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48206 ave 48206 max 48206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48206 Ave neighs/atom = 415.569 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 : 25193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25193 -9.9621997 -9.9621997 6.4896683 -1.7739814 0.16842202 21.074564 -9.9621997 0 25200 -9.9623235 -9.9623235 -0.13454423 -0.32991541 -0.03321413 -0.040503143 -9.9623235 0 25300 -9.9623865 -9.9623865 -0.37896287 -0.74872793 0.035532944 -0.42369361 -9.9623865 0 25400 -9.9623896 -9.9623896 0.15563945 0.028439761 0.29869259 0.13978601 -9.9623896 0 25500 -9.9623902 -9.9623902 0.042570644 -0.062268897 0.1488174 0.041163433 -9.9623902 0 25600 -9.9623903 -9.9623903 0.014081552 0.019980895 0.016019432 0.0062443285 -9.9623903 0 25700 -9.9623903 -9.9623903 0.02416978 0.032143167 0.019349425 0.021016749 -9.9623903 0 25800 -9.9623903 -9.9623903 0.0072436102 0.001291239 0.0057320824 0.014707509 -9.9623903 0 25900 -9.9623903 -9.9623903 -0.00086671594 -0.03142007 0.018481873 0.01033805 -9.9623903 0 26000 -9.9623903 -9.9623903 -0.00013280445 -0.0001303229 -8.9722248e-05 -0.00017836819 -9.9623903 0 26100 -9.9623903 -9.9623903 -1.2862309e-05 -9.7293917e-05 3.9838241e-05 1.886875e-05 -9.9623903 0 26200 -9.9623903 -9.9623903 1.7196504e-07 9.6794216e-08 2.5151664e-07 1.6758427e-07 -9.9623903 0 26250 -9.9623903 -9.9623903 1.5996313e-10 4.7345875e-10 1.5037461e-10 -1.4394396e-10 -9.9623903 0 Loop time of 6.82348 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 = -9.96219973573 -9.96239031158 -9.96239031158 Force two-norm initial, final = 0.0567558 6.50236e-11 Force max component initial, final = 0.0554543 1.41631e-11 Final line search alpha, max atom move = 0.5 7.08154e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5944 | 6.5944 | 6.5944 | 0.0 | 96.64 Neigh | 0.015019 | 0.015019 | 0.015019 | 0.0 | 0.22 Comm | 0.056674 | 0.056674 | 0.056674 | 0.0 | 0.83 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.02 Other | | 0.1554 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48206 ave 48206 max 48206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48206 Ave neighs/atom = 415.569 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 : 26250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26250 -9.9600847 -9.9600847 4.7846268 -1.3899677 0.077356072 15.666492 -9.9600847 0 26300 -9.9601869 -9.9601869 -0.032121002 -0.42082732 0.078217531 0.24624679 -9.9601869 0 26400 -9.9601912 -9.9601912 -0.058775421 0.098997251 -0.32449533 0.049171814 -9.9601912 0 26500 -9.9601913 -9.9601913 -0.014134476 0.011746505 -0.056266986 0.0021170529 -9.9601913 0 26600 -9.9601913 -9.9601913 -0.00041496701 0.010885801 -0.015279449 0.0031487473 -9.9601913 0 26700 -9.9601913 -9.9601913 -2.7126534e-05 -0.00012509634 0.0005555538 -0.00051183707 -9.9601913 0 26800 -9.9601913 -9.9601913 5.9968331e-07 4.3593681e-06 3.0445121e-06 -5.6048303e-06 -9.9601913 0 26900 -9.9601913 -9.9601913 4.6830289e-07 1.9467339e-06 4.6223288e-07 -1.0040581e-06 -9.9601913 0 26914 -9.9601913 -9.9601913 -1.0540878e-07 1.0612784e-07 -5.1407014e-08 -3.7094716e-07 -9.9601913 0 Loop time of 4.36457 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96008467236 -9.96019133326 -9.96019133326 Force two-norm initial, final = 0.0422093 1.70658e-09 Force max component initial, final = 0.041236 9.76381e-10 Final line search alpha, max atom move = 1 9.76381e-10 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2185 | 4.2185 | 4.2185 | 0.0 | 96.65 Neigh | 0.0088689 | 0.0088689 | 0.0088689 | 0.0 | 0.20 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 0.84 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.03 Other | | 0.09909 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48206 ave 48206 max 48206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48206 Ave neighs/atom = 415.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26914 -9.9586604 -9.9586604 3.1757115 -0.95919134 -0.063136201 10.549462 -9.9586604 0 27000 -9.958706 -9.958706 0.16621608 0.15597559 -0.025136121 0.36780878 -9.958706 0 27100 -9.9587085 -9.9587085 -0.10669384 -0.30127879 -0.14852212 0.12971939 -9.9587085 0 27200 -9.958709 -9.958709 -0.0029354327 0.15179815 -0.015059721 -0.14554473 -9.958709 0 27300 -9.9587092 -9.9587092 -0.0035118046 0.0016847791 -0.018987455 0.0067672624 -9.9587092 0 27400 -9.9587092 -9.9587092 -0.0061885832 -0.0042333294 -0.0007611258 -0.013571294 -9.9587092 0 27500 -9.9587092 -9.9587092 0.0054049432 0.0092897887 0.0057133986 0.0012116423 -9.9587092 0 27600 -9.9587092 -9.9587092 0.0021691054 0.0029419747 -0.0056846019 0.0092499435 -9.9587092 0 27700 -9.9587092 -9.9587092 6.4829919e-05 0.00012809143 0.00011546802 -4.9069693e-05 -9.9587092 0 27800 -9.9587092 -9.9587092 4.2382454e-06 7.0118549e-06 -1.1493856e-06 6.8522671e-06 -9.9587092 0 27828 -9.9587092 -9.9587092 5.4616248e-07 8.4718926e-07 2.3760856e-07 5.5368961e-07 -9.9587092 0 Loop time of 6.06391 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9586603976 -9.95870923285 -9.95870923285 Force two-norm initial, final = 0.0284239 5.14915e-09 Force max component initial, final = 0.0277735 2.23075e-09 Final line search alpha, max atom move = 1 2.23075e-09 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8666 | 5.8666 | 5.8666 | 0.0 | 96.75 Neigh | 0.0063498 | 0.0063498 | 0.0063498 | 0.0 | 0.10 Comm | 0.050931 | 0.050931 | 0.050931 | 0.0 | 0.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.03 Other | | 0.1382 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48222 ave 48222 max 48222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48222 Ave neighs/atom = 415.707 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 : 27828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27828 -9.9579069 -9.9579069 1.6082053 -0.54183802 0.0068304794 5.3596234 -9.9579069 0 27900 -9.9579204 -9.9579204 0.018035381 0.035878929 -0.057751622 0.075978837 -9.9579204 0 28000 -9.9579204 -9.9579204 0.00079202764 0.00079208008 0.00052493855 0.0010590643 -9.9579204 0 28100 -9.9579204 -9.9579204 -0.00019173785 -0.00063580077 -3.1617972e-06 6.3749006e-05 -9.9579204 0 28200 -9.9579204 -9.9579204 -9.950967e-05 -3.2480667e-06 0.00017504701 -0.00047032795 -9.9579204 0 28265 -9.9579204 -9.9579204 -2.2730854e-06 -5.5640097e-06 -7.8324234e-06 6.577177e-06 -9.9579204 0 Loop time of 2.85492 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95790686039 -9.95792041916 -9.95792041916 Force two-norm initial, final = 0.0144733 3.89476e-08 Force max component initial, final = 0.0141124 2.0625e-08 Final line search alpha, max atom move = 0.5 1.03125e-08 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7614 | 2.7614 | 2.7614 | 0.0 | 96.72 Neigh | 0.0035341 | 0.0035341 | 0.0035341 | 0.0 | 0.12 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.03 Other | | 0.065 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48238 ave 48238 max 48238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48238 Ave neighs/atom = 415.845 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 : 28265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28265 -9.9578164 -9.9578164 0.15954197 -0.15704389 0.00065707549 0.63501272 -9.9578164 0 28300 -9.9578166 -9.9578166 -0.039015603 -0.047994472 -0.043543403 -0.025508936 -9.9578166 0 28400 -9.9578166 -9.9578166 -0.00018064986 -0.00015401961 0.00068087025 -0.0010688002 -9.9578166 0 28459 -9.9578166 -9.9578166 -0.00079722103 -0.0010115362 -0.00095276828 -0.00042735857 -9.9578166 0 Loop time of 1.34184 on 1 procs for 194 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9578163904 -9.95781661259 -9.95781661259 Force two-norm initial, final = 0.00176425 4.19947e-06 Force max component initial, final = 0.00167218 2.66371e-06 Final line search alpha, max atom move = 1 2.66371e-06 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.82 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.02 Other | | 0.03036 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48237 ave 48237 max 48237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48237 Ave neighs/atom = 415.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28459 -9.9583812 -9.9583812 -0.98603258 0.61388316 0.084322031 -3.6563029 -9.9583812 0 28500 -9.9583876 -9.9583876 -0.26757429 0.0438491 -0.49242841 -0.35414358 -9.9583876 0 28600 -9.958388 -9.958388 -0.063984645 -0.05641746 -0.088974388 -0.046562087 -9.958388 0 28700 -9.958388 -9.958388 0.00093749578 0.0011229907 0.00056836191 0.0011211347 -9.958388 0 28800 -9.958388 -9.958388 2.1212486e-05 0.00011216054 -0.00020256645 0.00015404337 -9.958388 0 28814 -9.958388 -9.958388 -2.202807e-07 -6.8215302e-08 8.5347494e-08 -6.779743e-07 -9.958388 0 Loop time of 2.31523 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 = -9.95838120342 -9.95838803544 -9.95838803544 Force two-norm initial, final = 0.00997382 6.2075e-08 Force max component initial, final = 0.00962825 1.48118e-08 Final line search alpha, max atom move = 0.5 7.40588e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 96.77 Neigh | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.07 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.03 Other | | 0.05254 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48237 ave 48237 max 48237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48237 Ave neighs/atom = 415.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28814 -9.9596119 -9.9596119 -2.750268 0.61270678 -0.22446945 -8.6390412 -9.9596119 0 28900 -9.9596448 -9.9596448 -0.13036198 -0.031010948 0.27455095 -0.63462594 -9.9596448 0 29000 -9.9596462 -9.9596462 0.014143127 0.076649795 0.1553204 -0.18954081 -9.9596462 0 29100 -9.9596466 -9.9596466 0.019591434 0.049398958 0.11249556 -0.10312021 -9.9596466 0 29200 -9.9596467 -9.9596467 0.030219845 0.04184807 0.014524336 0.034287128 -9.9596467 0 29300 -9.9596468 -9.9596468 0.0054114372 -0.0074019829 0.012851158 0.010785137 -9.9596468 0 29400 -9.9596468 -9.9596468 -0.0048207834 -0.020821293 0.0017076672 0.004651276 -9.9596468 0 29500 -9.9596468 -9.9596468 -0.00050130136 -0.0010212497 0.00035669744 -0.0008393518 -9.9596468 0 29600 -9.9596468 -9.9596468 -4.0106001e-06 1.5863738e-05 -4.8587974e-06 -2.3036741e-05 -9.9596468 0 29603 -9.9596468 -9.9596468 -0.00010071062 7.7554546e-06 -2.3334809e-05 -0.00028655251 -9.9596468 0 Loop time of 5.30429 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 = -9.95961190037 -9.9596467761 -9.9596467761 Force two-norm initial, final = 0.0232418 7.64783e-07 Force max component initial, final = 0.0227483 7.54542e-07 Final line search alpha, max atom move = 1 7.54542e-07 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1354 | 5.1354 | 5.1354 | 0.0 | 96.82 Neigh | 0.0049143 | 0.0049143 | 0.0049143 | 0.0 | 0.09 Comm | 0.042742 | 0.042742 | 0.042742 | 0.0 | 0.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.02 Other | | 0.1197 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48205 ave 48205 max 48205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48205 Ave neighs/atom = 415.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29603 -9.9615327 -9.9615327 -4.025395 0.93891467 0.043956041 -13.059056 -9.9615327 0 29700 -9.9616143 -9.9616143 -0.058813282 0.26746789 -0.25166327 -0.19224447 -9.9616143 0 29800 -9.9616148 -9.9616148 -0.02206618 -0.012305322 0.063691914 -0.11758513 -9.9616148 0 29900 -9.9616148 -9.9616148 -0.00029622484 0.0061467098 0.021722961 -0.028758345 -9.9616148 0 30000 -9.9616148 -9.9616148 -0.00020993075 0.0098993648 -0.0063804751 -0.0041486819 -9.9616148 0 30100 -9.9616148 -9.9616148 -0.0036666952 -0.00029409659 -0.0016048386 -0.0091011504 -9.9616148 0 30200 -9.9616148 -9.9616148 -0.0044668611 -0.0050017943 -0.004670658 -0.0037281312 -9.9616148 0 30300 -9.9616148 -9.9616148 -0.00059607167 -0.0035413319 0.001843465 -9.0348094e-05 -9.9616148 0 30400 -9.9616148 -9.9616148 8.8923196e-05 -1.8457063e-05 3.0046417e-05 0.00025518023 -9.9616148 0 30500 -9.9616148 -9.9616148 4.7174002e-06 1.3574591e-05 1.221331e-05 -1.16357e-05 -9.9616148 0 30600 -9.9616148 -9.9616148 -6.8551613e-07 -6.3233076e-07 -7.2219465e-07 -7.0202296e-07 -9.9616148 0 30660 -9.9616148 -9.9616148 -7.4005779e-10 1.7129393e-08 -2.4118376e-08 4.7688097e-09 -9.9616148 0 Loop time of 7.04608 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 = -9.96153271715 -9.96161479719 -9.96161479719 Force two-norm initial, final = 0.0351342 5.38129e-10 Force max component initial, final = 0.0343824 1.17421e-10 Final line search alpha, max atom move = 0.5 5.87103e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8179 | 6.8179 | 6.8179 | 0.0 | 96.76 Neigh | 0.0073409 | 0.0073409 | 0.0073409 | 0.0 | 0.10 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.84 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.03 Other | | 0.1598 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48173 ave 48173 max 48173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48173 Ave neighs/atom = 415.284 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 : 30660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30660 -9.9641727 -9.9641727 -5.6251928 1.1941408 -0.45027178 -17.619447 -9.9641727 0 30700 -9.9643153 -9.9643153 -2.9911903 -3.0764967 -0.92050586 -4.9765684 -9.9643153 0 30800 -9.9643243 -9.9643243 0.030968579 0.010993003 -0.0029170598 0.084829793 -9.9643243 0 30900 -9.9643244 -9.9643244 0.014471843 0.003645631 0.01044117 0.029328728 -9.9643244 0 31000 -9.9643244 -9.9643244 0.02068466 -0.0034423434 0.016910807 0.048585517 -9.9643244 0 31100 -9.9643246 -9.9643246 0.002636865 0.011268578 0.0056718456 -0.0090298282 -9.9643246 0 31200 -9.9643246 -9.9643246 0.0029610426 0.0079510943 0.002748274 -0.0018162405 -9.9643246 0 31300 -9.9643246 -9.9643246 0.0024351206 0.0042715376 0.0018848145 0.0011490097 -9.9643246 0 31400 -9.9643246 -9.9643246 0.0011624659 0.0014385806 -6.3567819e-05 0.0021123849 -9.9643246 0 31500 -9.9643246 -9.9643246 0.00027511011 0.00030231483 0.00045548913 6.7526362e-05 -9.9643246 0 31600 -9.9643246 -9.9643246 0.00043701765 0.00027003214 0.0002318625 0.0008091583 -9.9643246 0 31700 -9.9643246 -9.9643246 0.00046848158 0.00060088999 0.00076534548 3.9209265e-05 -9.9643246 0 31717 -9.9643246 -9.9643246 -1.3516503e-07 -1.3987265e-06 -2.0243204e-07 1.1956634e-06 -9.9643246 0 Loop time of 6.9008 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 = -9.96417274169 -9.96432460007 -9.96432460007 Force two-norm initial, final = 0.0473975 2.89723e-07 Force max component initial, final = 0.0463798 6.06962e-08 Final line search alpha, max atom move = 0.5 3.03481e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6709 | 6.6709 | 6.6709 | 0.0 | 96.67 Neigh | 0.011554 | 0.011554 | 0.011554 | 0.0 | 0.17 Comm | 0.058406 | 0.058406 | 0.058406 | 0.0 | 0.85 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.03 Other | | 0.1578 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48173 ave 48173 max 48173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48173 Ave neighs/atom = 415.284 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 : 31717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31717 -9.9675752 -9.9675752 -6.724451 1.6519387 0.012754934 -21.838047 -9.9675752 0 31800 -9.967815 -9.967815 0.052049203 0.26946178 0.23371103 -0.3470252 -9.967815 0 31900 -9.9678155 -9.9678155 0.03386191 -0.0083257997 0.058597786 0.051313745 -9.9678155 0 32000 -9.9678155 -9.9678155 -0.005287661 -0.0116111 0.0092453138 -0.013497197 -9.9678155 0 32073 -9.9678155 -9.9678155 0.0001728498 0.0001741133 0.00017650674 0.00016792936 -9.9678155 0 Loop time of 2.38339 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96757520956 -9.96781552582 -9.96781552582 Force two-norm initial, final = 0.0587728 1.05245e-06 Force max component initial, final = 0.0574685 4.6435e-07 Final line search alpha, max atom move = 0.5 2.32175e-07 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2917 | 2.2917 | 2.2917 | 0.0 | 96.15 Neigh | 0.015149 | 0.015149 | 0.015149 | 0.0 | 0.64 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.03 Other | | 0.05473 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48125 ave 48125 max 48125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48125 Ave neighs/atom = 414.871 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 : 32073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32073 -9.971775 -9.971775 -8.2820343 1.5052722 -0.083816204 -26.267559 -9.971775 0 32100 -9.9720991 -9.9720991 -3.8268132 -6.2772624 -2.5338392 -2.6693381 -9.9720991 0 32200 -9.9721291 -9.9721291 -0.010455294 0.075485902 -0.024755661 -0.082096123 -9.9721291 0 32300 -9.9721292 -9.9721292 -0.088166022 -0.09204914 -0.10958272 -0.062866201 -9.9721292 0 32400 -9.9721292 -9.9721292 -0.0011393335 -0.011293312 0.001500371 0.0063749408 -9.9721292 0 32500 -9.9721292 -9.9721292 0.0001253648 -0.00021229387 0.00025153775 0.00033685053 -9.9721292 0 32545 -9.9721292 -9.9721292 -0.00027779049 -0.0004365533 -7.0277853e-05 -0.0003265403 -9.9721292 0 Loop time of 3.18609 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97177499892 -9.97212923433 -9.97212923433 Force two-norm initial, final = 0.0706024 1.78919e-06 Force max component initial, final = 0.0691017 1.14791e-06 Final line search alpha, max atom move = 1 1.14791e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0725 | 3.0725 | 3.0725 | 0.0 | 96.43 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 0.43 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 0.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.07233 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48189 ave 48189 max 48189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48189 Ave neighs/atom = 415.422 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 : 32545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32545 -9.9768219 -9.9768219 -9.7202634 1.3665179 -0.025982059 -30.501326 -9.9768219 0 32600 -9.977296 -9.977296 -0.07873183 0.31734763 0.37325792 -0.92680104 -9.977296 0 32700 -9.9773105 -9.9773105 0.094251726 0.27168396 0.11933432 -0.1082631 -9.9773105 0 32800 -9.9773106 -9.9773106 -0.094507016 -0.14466611 -0.20094556 0.062090618 -9.9773106 0 32900 -9.9773107 -9.9773107 0.0058218766 0.0055914604 0.0059534307 0.0059207386 -9.9773107 0 33000 -9.9773107 -9.9773107 -0.014631845 0.010494401 -0.0073272896 -0.047062645 -9.9773107 0 33100 -9.9773107 -9.9773107 -0.00058536438 -0.0001031881 -0.0011670236 -0.00048588149 -9.9773107 0 33200 -9.9773107 -9.9773107 -0.0011427232 -0.0013013963 -0.0030819664 0.00095519306 -9.9773107 0 33300 -9.9773107 -9.9773107 0.00029185439 0.0013258952 -0.0012426094 0.0007922774 -9.9773107 0 33400 -9.9773107 -9.9773107 -0.00020284408 -0.00016399397 -0.00021209917 -0.0002324391 -9.9773107 0 33500 -9.9773107 -9.9773107 7.2976728e-05 -1.2410781e-05 0.00024485212 -1.3511151e-05 -9.9773107 0 33600 -9.9773107 -9.9773107 -1.1587002e-06 9.3017471e-05 -3.84701e-05 -5.8023472e-05 -9.9773107 0 Loop time of 6.84076 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97682187724 -9.97731074181 -9.97731074181 Force two-norm initial, final = 0.0819303 3.06305e-07 Force max component initial, final = 0.0802064 2.44469e-07 Final line search alpha, max atom move = 1 2.44469e-07 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5999 | 6.5999 | 6.5999 | 0.0 | 96.48 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.34 Comm | 0.058678 | 0.058678 | 0.058678 | 0.0 | 0.86 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.03 Other | | 0.157 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48189 ave 48189 max 48189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48189 Ave neighs/atom = 415.422 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 : 33600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33600 -9.9827509 -9.9827509 -11.139348 1.0073958 0.093239067 -34.51868 -9.9827509 0 33700 -9.9833884 -9.9833884 -0.0010003037 0.0032402537 0.069881644 -0.076122809 -9.9833884 0 33800 -9.9833922 -9.9833922 0.052595633 0.073350702 0.049246558 0.035189638 -9.9833922 0 33900 -9.9833923 -9.9833923 0.063170594 0.096626791 0.059161845 0.033723147 -9.9833923 0 34000 -9.9833923 -9.9833923 0.0019057766 0.00016893052 0.0019273121 0.0036210871 -9.9833923 0 34100 -9.9833923 -9.9833923 -0.00080041856 -0.0013303572 0.00079421091 -0.0018651094 -9.9833923 0 34200 -9.9833923 -9.9833923 -0.00018044149 2.6554265e-05 0.00034388325 -0.00091176198 -9.9833923 0 34300 -9.9833923 -9.9833923 0.00034761486 0.0006277454 0.00022933268 0.00018576651 -9.9833923 0 34400 -9.9833923 -9.9833923 -1.3674472e-05 -2.0252166e-05 -2.6016905e-05 5.2456559e-06 -9.9833923 0 34500 -9.9833923 -9.9833923 -1.6207419e-05 -1.6137432e-05 -5.6891147e-06 -2.6795711e-05 -9.9833923 0 34600 -9.9833923 -9.9833923 9.0157844e-09 2.7774806e-07 7.3906084e-08 -3.2460679e-07 -9.9833923 0 34667 -9.9833923 -9.9833923 3.5681679e-10 1.1230202e-09 1.9116773e-10 -2.4373753e-10 -9.9833923 0 Loop time of 6.9971 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98275085676 -9.98339233048 -9.98339233048 Force two-norm initial, final = 0.0926708 3.81089e-11 Force max component initial, final = 0.0907272 9.54211e-12 Final line search alpha, max atom move = 0.5 4.77106e-12 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7531 | 6.7531 | 6.7531 | 0.0 | 96.51 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 0.34 Comm | 0.059907 | 0.059907 | 0.059907 | 0.0 | 0.86 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.03 Other | | 0.1582 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48301 ave 48301 max 48301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48301 Ave neighs/atom = 416.388 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 : 34667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34667 -9.9895667 -9.9895667 -12.482082 0.36419199 0.31217806 -38.122615 -9.9895667 0 34700 -9.9903014 -9.9903014 0.32391641 -0.57415243 1.4062836 0.13961807 -9.9903014 0 34800 -9.99037 -9.99037 -0.050958395 -0.077790751 -0.033957429 -0.041127004 -9.99037 0 34900 -9.9903701 -9.9903701 0.037223876 0.084915595 0.070403978 -0.043647944 -9.9903701 0 35000 -9.9903703 -9.9903703 0.010170654 0.021692584 -0.042911292 0.051730671 -9.9903703 0 35100 -9.9903703 -9.9903703 0.0010574684 0.0006027066 0.0011367378 0.0014329607 -9.9903703 0 35200 -9.9903703 -9.9903703 -6.3558616e-06 -2.5866824e-05 9.9066122e-07 5.8085777e-06 -9.9903703 0 35300 -9.9903703 -9.9903703 2.7407054e-06 5.1444326e-06 8.066391e-07 2.2710447e-06 -9.9903703 0 35400 -9.9903703 -9.9903703 1.2683349e-06 1.7804273e-06 4.2964094e-06 -2.2718321e-06 -9.9903703 0 35421 -9.9903703 -9.9903703 -8.004104e-08 -1.4298573e-07 -6.2238938e-08 -3.4898453e-08 -9.9903703 0 Loop time of 5.06749 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.98956674084 -9.99037026393 -9.99037026393 Force two-norm initial, final = 0.102315 6.41075e-10 Force max component initial, final = 0.100146 3.75356e-10 Final line search alpha, max atom move = 0.5 1.87678e-10 Iterations, force evaluations = 754 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8698 | 4.8698 | 4.8698 | 0.0 | 96.10 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.72 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.88 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.03 Other | | 0.1152 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48269 ave 48269 max 48269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48269 Ave neighs/atom = 416.112 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 : 35421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35421 -9.9972163 -9.9972163 -13.646885 -0.63065151 0.69109912 -41.001101 -9.9972163 0 35500 -9.9981526 -9.9981526 -0.11447586 -0.037785529 -0.006547136 -0.29909492 -9.9981526 0 35600 -9.9981669 -9.9981669 -0.085660459 -0.07185427 0.00065942819 -0.18578654 -9.9981669 0 35700 -9.9981671 -9.9981671 -0.0020013563 0.044141646 0.0096186249 -0.05976434 -9.9981671 0 35741 -9.9981671 -9.9981671 -0.0012339039 -0.0014001618 -0.00022996549 -0.0020715846 -9.9981671 0 Loop time of 2.11751 on 1 procs for 320 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99721626148 -9.99816713028 -9.99816713028 Force two-norm initial, final = 0.110066 7.67712e-06 Force max component initial, final = 0.107643 5.43894e-06 Final line search alpha, max atom move = 1 5.43894e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0267 | 2.0267 | 2.0267 | 0.0 | 95.71 Neigh | 0.023984 | 0.023984 | 0.023984 | 0.0 | 1.13 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 0.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.03 Other | | 0.04742 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48269 ave 48269 max 48269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48269 Ave neighs/atom = 416.112 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 : 35741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35741 -10.00551 -10.00551 -14.624098 -2.2360664 1.0145971 -42.650824 -10.00551 0 35800 -10.006529 -10.006529 -0.18103442 -3.4344671 -0.69699233 3.5883562 -10.006529 0 35900 -10.006561 -10.006561 -0.054675716 0.59511932 -0.64528945 -0.11385703 -10.006561 0 36000 -10.006562 -10.006562 0.00066050155 0.0065123444 -0.0012977232 -0.0032331166 -10.006562 0 36100 -10.006562 -10.006562 0.0068531621 0.0087862786 0.010728873 0.0010443345 -10.006562 0 36200 -10.006562 -10.006562 0.0022967418 0.001924029 0.00075793561 0.0042082607 -10.006562 0 36300 -10.006562 -10.006562 0.0014306304 -1.255247e-05 0.00016507508 0.0041393687 -10.006562 0 36400 -10.006562 -10.006562 0.00038846128 -0.00028196474 0.00011483667 0.0013325119 -10.006562 0 36447 -10.006562 -10.006562 -2.3691417e-08 1.2982916e-07 -2.0044453e-07 -4.5888375e-10 -10.006562 0 Loop time of 4.69335 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 = -10.0055104577 -10.0065621091 -10.0065621091 Force two-norm initial, final = 0.114653 8.48466e-08 Force max component initial, final = 0.111904 1.603e-08 Final line search alpha, max atom move = 0.5 8.01499e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5044 | 4.5044 | 4.5044 | 0.0 | 95.97 Neigh | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.85 Comm | 0.04179 | 0.04179 | 0.04179 | 0.0 | 0.89 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.03 Other | | 0.106 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 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 : 36447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36447 -10.014058 -10.014058 -14.529916 -3.8873148 2.2999094 -42.002343 -10.014058 0 36500 -10.015056 -10.015056 -0.20902156 -0.25572787 -0.13895881 -0.232378 -10.015056 0 36600 -10.015101 -10.015101 -0.1508113 -0.10734429 -0.1383038 -0.20678581 -10.015101 0 36700 -10.015101 -10.015101 -0.0041926475 -0.0059329023 -0.0070038607 0.0003588205 -10.015101 0 36800 -10.015101 -10.015101 -0.00032303889 0.0029272119 -0.0023118216 -0.0015845069 -10.015101 0 36876 -10.015101 -10.015101 -1.4529333e-05 4.4612612e-06 -4.6382517e-05 -1.6667433e-06 -10.015101 0 Loop time of 2.81413 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0140577765 -10.0151011917 -10.0151011917 Force two-norm initial, final = 0.11338 1.53144e-07 Force max component initial, final = 0.110132 1.21543e-07 Final line search alpha, max atom move = 1 1.21543e-07 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6835 | 2.6835 | 2.6835 | 0.0 | 95.36 Neigh | 0.040285 | 0.040285 | 0.040285 | 0.0 | 1.43 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 0.93 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.06329 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 36876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36876 -10.022172 -10.022172 -13.542126 -6.0607294 3.7717689 -38.337416 -10.022172 0 36900 -10.022943 -10.022943 2.0676623 1.0629476 3.562932 1.5771074 -10.022943 0 37000 -10.023053 -10.023053 -0.84376573 -0.68319334 -1.9830476 0.13494375 -10.023053 0 37100 -10.023054 -10.023054 0.078454075 0.018530531 0.042140223 0.17469147 -10.023054 0 37200 -10.023054 -10.023054 0.036524328 -0.077666527 0.09039303 0.096846479 -10.023054 0 37300 -10.023054 -10.023054 -0.017274593 -0.02050192 0.017149935 -0.048471792 -10.023054 0 37400 -10.023054 -10.023054 -0.0012371568 -0.0099590961 0.0011967229 0.0050509029 -10.023054 0 37500 -10.023054 -10.023054 0.0033386945 0.0016597449 0.0055804834 0.0027758552 -10.023054 0 37600 -10.023054 -10.023054 9.0424429e-05 0.00036805273 -0.00039619935 0.0002994199 -10.023054 0 37699 -10.023054 -10.023054 -1.1614621e-06 3.6432836e-06 6.7657133e-06 -1.3893383e-05 -10.023054 0 Loop time of 5.33764 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0221717517 -10.0230541021 -10.0230541021 Force two-norm initial, final = 0.104633 4.27318e-08 Force max component initial, final = 0.100461 3.64113e-08 Final line search alpha, max atom move = 1 3.64113e-08 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.137 | 5.137 | 5.137 | 0.0 | 96.24 Neigh | 0.031023 | 0.031023 | 0.031023 | 0.0 | 0.58 Comm | 0.046917 | 0.046917 | 0.046917 | 0.0 | 0.88 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.03 Other | | 0.121 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 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 : 37699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37699 -10.028906 -10.028906 -11.294467 -8.3159509 5.4862878 -31.053737 -10.028906 0 37700 -10.028929 -10.028929 4.7554337 4.479681 9.7308169 0.055803084 -10.028929 0 37800 -10.029464 -10.029464 0.027980925 1.1579457 -0.28230422 -0.79169869 -10.029464 0 37900 -10.029475 -10.029475 0.065719514 -0.096832454 0.25080197 0.043189021 -10.029475 0 38000 -10.029478 -10.029478 -0.044321159 -0.0040011035 -0.058648684 -0.070313691 -10.029478 0 38100 -10.029478 -10.029478 -0.022206311 -0.036589023 -0.03897307 0.0089431588 -10.029478 0 38200 -10.029478 -10.029478 0.015634651 0.025091728 0.032787766 -0.01097554 -10.029478 0 38300 -10.029478 -10.029478 0.016448772 0.020188226 0.020768528 0.008389564 -10.029478 0 38400 -10.029478 -10.029478 0.015326921 0.02069869 0.02158925 0.0036928219 -10.029478 0 38500 -10.029478 -10.029478 -0.0035526388 0.00016983707 0.00068978098 -0.011517534 -10.029478 0 38600 -10.029478 -10.029478 -0.0035180541 0.00011688663 0.0006168949 -0.011287944 -10.029478 0 38700 -10.029478 -10.029478 -0.0030308299 2.5776056e-05 0.00048819794 -0.0096064636 -10.029478 0 38800 -10.029478 -10.029478 -0.0012251698 -0.0021122683 -0.0010822795 -0.00048096154 -10.029478 0 38900 -10.029478 -10.029478 0.0026510828 0.00047511719 -0.0014696184 0.0089477495 -10.029478 0 39000 -10.029478 -10.029478 4.0886841e-05 -6.673224e-05 0.0001099518 7.9440966e-05 -10.029478 0 39100 -10.029478 -10.029478 2.6826286e-08 -5.0641183e-09 7.4916585e-08 1.062639e-08 -10.029478 0 39107 -10.029478 -10.029478 5.1183933e-11 5.1649097e-10 1.0003811e-09 -1.3633202e-09 -10.029478 0 Loop time of 9.07857 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 = -10.028905544 -10.0294777626 -10.0294777626 Force two-norm initial, final = 0.087369 4.70925e-10 Force max component initial, final = 0.0813298 1.28392e-10 Final line search alpha, max atom move = 0.5 6.4196e-11 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7699 | 8.7699 | 8.7699 | 0.0 | 96.60 Neigh | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.26 Comm | 0.077358 | 0.077358 | 0.077358 | 0.0 | 0.85 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.03 Other | | 0.2048 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48527 ave 48527 max 48527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48527 Ave neighs/atom = 418.336 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 : 39107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39107 -10.033273 -10.033273 -7.6041141 -10.362615 7.7726532 -20.22238 -10.033273 0 39200 -10.033502 -10.033502 0.033490762 0.38467025 -0.37072195 0.086523987 -10.033502 0 39300 -10.033507 -10.033507 -0.073092253 0.064681872 -0.37021103 0.086252402 -10.033507 0 39400 -10.033507 -10.033507 -0.049117948 -0.12949629 -0.047159694 0.029302141 -10.033507 0 39500 -10.033507 -10.033507 0.049548621 0.075208405 0.041718611 0.031718847 -10.033507 0 39600 -10.033507 -10.033507 -0.0053786718 -0.0055507569 -0.0066593307 -0.0039259277 -10.033507 0 39700 -10.033507 -10.033507 0.001329749 0.00077662225 0.0014553932 0.0017572315 -10.033507 0 39749 -10.033507 -10.033507 0.0002095389 0.00030131739 0.00018771858 0.00013958071 -10.033507 0 Loop time of 4.33773 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 = -10.0332727018 -10.033507149 -10.033507149 Force two-norm initial, final = 0.0639693 1.15554e-06 Force max component initial, final = 0.0529403 7.88737e-07 Final line search alpha, max atom move = 1 7.88737e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1882 | 4.1882 | 4.1882 | 0.0 | 96.55 Neigh | 0.014048 | 0.014048 | 0.014048 | 0.0 | 0.32 Comm | 0.036442 | 0.036442 | 0.036442 | 0.0 | 0.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.03 Other | | 0.09768 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 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 : 39749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39749 -10.034763 -10.034763 -2.4776107 -11.180672 10.124303 -6.3764633 -10.034763 0 39800 -10.034793 -10.034793 -0.017058033 0.079007171 -0.054020123 -0.076161147 -10.034793 0 39900 -10.034793 -10.034793 -0.0016969984 0.0055922196 -0.0088668358 -0.001816379 -10.034793 0 40000 -10.034793 -10.034793 -0.0039914216 0.0084969489 -0.0081366283 -0.012334586 -10.034793 0 40100 -10.034793 -10.034793 -0.0006657507 -0.00078111963 -0.00056878103 -0.00064735144 -10.034793 0 40200 -10.034793 -10.034793 2.2060536e-05 -5.0187259e-06 -0.00015358676 0.0002247871 -10.034793 0 40300 -10.034793 -10.034793 1.5842819e-05 -8.1692828e-05 -0.00012044263 0.00024966392 -10.034793 0 40400 -10.034793 -10.034793 1.1230546e-06 -2.4791452e-08 6.9284802e-07 2.7011073e-06 -10.034793 0 40422 -10.034793 -10.034793 6.1215076e-07 3.6624313e-07 -9.9136763e-07 2.4615768e-06 -10.034793 0 Loop time of 4.49785 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0347629611 -10.0347932753 -10.0347932753 Force two-norm initial, final = 0.0430312 8.38628e-09 Force max component initial, final = 0.0292621 6.4426e-09 Final line search alpha, max atom move = 1 6.4426e-09 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3527 | 4.3527 | 4.3527 | 0.0 | 96.77 Neigh | 0.0060282 | 0.0060282 | 0.0060282 | 0.0 | 0.13 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 0.81 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.02 Other | | 0.1013 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40422 -10.034381 -10.034381 0.77152527 0.14480679 0.1173529 2.0524161 -10.034381 0 40500 -10.034383 -10.034383 -0.0033608709 0.059897368 -0.010232715 -0.059747265 -10.034383 0 40600 -10.034384 -10.034384 -0.028251069 -0.028092567 -0.059455501 0.0027948608 -10.034384 0 40700 -10.034384 -10.034384 0.010820718 0.012310376 0.0049730541 0.015178723 -10.034384 0 40800 -10.034384 -10.034384 -0.00015614394 0.0029808945 -0.0057881591 0.0023388327 -10.034384 0 40900 -10.034384 -10.034384 0.00013692946 -0.00015330418 -0.004041565 0.0046056576 -10.034384 0 41000 -10.034384 -10.034384 -9.036809e-05 -0.00085359593 0.00084658057 -0.00026408891 -10.034384 0 41034 -10.034384 -10.034384 -0.00019120473 -0.00037923304 0.00055261765 -0.00074699879 -10.034384 0 Loop time of 4.07576 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0343812156 -10.0343835517 -10.0343835517 Force two-norm initial, final = 0.00553695 2.73901e-06 Force max component initial, final = 0.00537115 1.95487e-06 Final line search alpha, max atom move = 1 1.95487e-06 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9498 | 3.9498 | 3.9498 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 0.82 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.03 Other | | 0.09147 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 41034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41034 -10.033142 -10.033142 2.4223737 -10.312343 11.337645 6.2418191 -10.033142 0 41100 -10.03317 -10.03317 0.13229785 0.34958912 0.80860538 -0.76130096 -10.03317 0 41200 -10.033171 -10.033171 -0.02195396 0.082583042 -0.0071258634 -0.14131906 -10.033171 0 41300 -10.033171 -10.033171 -0.0046329608 -0.0056692339 0.0070278017 -0.01525745 -10.033171 0 41400 -10.033171 -10.033171 0.0015592746 0.0009725832 0.0019596066 0.0017456339 -10.033171 0 41500 -10.033171 -10.033171 0.00082443937 0.00012300661 0.00076878612 0.0015815254 -10.033171 0 41600 -10.033171 -10.033171 0.00011104188 9.234746e-05 -0.00013453324 0.00037531142 -10.033171 0 41700 -10.033171 -10.033171 2.2103174e-05 3.8295982e-05 -6.1059633e-05 8.9073174e-05 -10.033171 0 41745 -10.033171 -10.033171 8.1321994e-09 -4.8334765e-06 2.4881779e-06 2.3696952e-06 -10.033171 0 Loop time of 4.61365 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 = -10.0331424426 -10.0331707861 -10.0331707861 Force two-norm initial, final = 0.0434734 1.78495e-08 Force max component initial, final = 0.0296712 1.26539e-08 Final line search alpha, max atom move = 0.5 6.32696e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4675 | 4.4675 | 4.4675 | 0.0 | 96.83 Neigh | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.04 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.83 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.03 Other | | 0.1047 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 41745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41745 -10.030334 -10.030334 5.9846703 -8.7979329 11.64089 15.111054 -10.030334 0 41800 -10.030447 -10.030447 -0.7386043 -1.0896552 1.1528581 -2.2790158 -10.030447 0 41900 -10.03045 -10.03045 0.014776045 -0.0033774873 0.023786664 0.023918959 -10.03045 0 42000 -10.03045 -10.03045 0.00039143873 0.0012630011 0.00013269576 -0.00022138066 -10.03045 0 42100 -10.03045 -10.03045 -3.0163234e-07 -8.0117989e-07 1.7603754e-07 -2.7975468e-07 -10.03045 0 42200 -10.03045 -10.03045 -3.4197264e-06 -1.4197197e-06 -5.659875e-06 -3.1795844e-06 -10.03045 0 42300 -10.03045 -10.03045 -1.1094809e-07 2.12014e-07 -4.3672278e-08 -5.0118598e-07 -10.03045 0 42400 -10.03045 -10.03045 3.4534614e-08 2.9549104e-08 3.6813841e-08 3.7240898e-08 -10.03045 0 42497 -10.03045 -10.03045 2.7206266e-11 -1.6148332e-10 -3.9351919e-10 6.3662131e-10 -10.03045 0 Loop time of 5.03229 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0303335166 -10.0304501459 -10.0304501459 Force two-norm initial, final = 0.0556662 2.7037e-12 Force max component initial, final = 0.0395495 1.66612e-12 Final line search alpha, max atom move = 1 1.66612e-12 Iterations, force evaluations = 752 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8635 | 4.8635 | 4.8635 | 0.0 | 96.65 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.22 Comm | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.84 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.03 Other | | 0.1139 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 42497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42497 -10.026917 -10.026917 6.911016 -7.7167804 10.4377 18.012128 -10.026917 0 42500 -10.026932 -10.026932 3.0536305 1.4208258 1.6072667 6.1327989 -10.026932 0 42600 -10.027085 -10.027085 -0.019671527 0.011105106 -0.16438861 0.094268926 -10.027085 0 42700 -10.027086 -10.027086 -0.081182582 -0.038804368 -0.1629117 -0.041831683 -10.027086 0 42800 -10.027086 -10.027086 0.0018581048 0.016025008 -0.012730201 0.0022795074 -10.027086 0 42900 -10.027086 -10.027086 0.00045392069 0.0016410093 0.0020635046 -0.0023427519 -10.027086 0 43000 -10.027086 -10.027086 0.00052978964 0.0021391438 5.1939563e-05 -0.00060171443 -10.027086 0 43100 -10.027086 -10.027086 2.4254019e-05 5.7755052e-05 -1.4993374e-05 3.0000377e-05 -10.027086 0 43156 -10.027086 -10.027086 -3.0605542e-06 5.8931822e-07 -7.3191162e-06 -2.4518647e-06 -10.027086 0 Loop time of 4.33673 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 = -10.0269170455 -10.0270858388 -10.0270858388 Force two-norm initial, final = 0.0591212 2.0754e-08 Force max component initial, final = 0.0471514 1.91613e-08 Final line search alpha, max atom move = 1 1.91613e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1838 | 4.1838 | 4.1838 | 0.0 | 96.47 Neigh | 0.01633 | 0.01633 | 0.01633 | 0.0 | 0.38 Comm | 0.036751 | 0.036751 | 0.036751 | 0.0 | 0.85 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.03 Other | | 0.09848 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 43156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43156 -10.023557 -10.023557 6.957667 -6.2289833 8.966114 18.13587 -10.023557 0 43200 -10.023717 -10.023717 0.28424929 0.27727032 0.46591358 0.10956398 -10.023717 0 43300 -10.023724 -10.023724 0.043447298 0.072669559 0.019214015 0.038458319 -10.023724 0 43400 -10.023724 -10.023724 0.031462206 0.035022764 0.052495242 0.0068686109 -10.023724 0 43500 -10.023725 -10.023725 0.039968931 0.011511325 0.033743069 0.074652399 -10.023725 0 43600 -10.023725 -10.023725 -0.0012247604 -0.0038435493 7.3049455e-05 9.6218628e-05 -10.023725 0 43700 -10.023725 -10.023725 -6.1111783e-05 0.0038811644 -0.0038931393 -0.00017136053 -10.023725 0 43800 -10.023725 -10.023725 8.0043245e-05 -5.1007919e-06 0.00026125075 -1.6020229e-05 -10.023725 0 43900 -10.023725 -10.023725 -0.00014242595 -0.00021464758 -3.2310977e-05 -0.00018031931 -10.023725 0 44000 -10.023725 -10.023725 -5.0593621e-06 -9.9079545e-06 -1.3890058e-06 -3.8811258e-06 -10.023725 0 44050 -10.023725 -10.023725 6.802784e-07 2.3209969e-06 1.2272738e-07 -4.0288909e-07 -10.023725 0 Loop time of 5.95204 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0235572238 -10.0237247245 -10.0237247245 Force two-norm initial, final = 0.0564751 6.71028e-09 Force max component initial, final = 0.0474858 6.07936e-09 Final line search alpha, max atom move = 1 6.07936e-09 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.756 | 5.756 | 5.756 | 0.0 | 96.71 Neigh | 0.0082953 | 0.0082953 | 0.0082953 | 0.0 | 0.14 Comm | 0.049956 | 0.049956 | 0.049956 | 0.0 | 0.84 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.03 Other | | 0.1359 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 44050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44050 -10.020668 -10.020668 5.9384657 -4.7497087 6.8535826 15.711523 -10.020668 0 44100 -10.020791 -10.020791 0.16052524 -0.2183671 0.82271987 -0.12277704 -10.020791 0 44200 -10.020794 -10.020794 0.10130931 0.26736247 0.10432235 -0.067756902 -10.020794 0 44300 -10.020794 -10.020794 -0.060708901 -0.07568851 -0.058487378 -0.047950815 -10.020794 0 44400 -10.020794 -10.020794 0.018366291 0.0074612228 0.016774987 0.030862663 -10.020794 0 44500 -10.020794 -10.020794 0.00062057064 0.0026986676 0.001214164 -0.0020511197 -10.020794 0 44600 -10.020794 -10.020794 0.00035000707 -0.0010982766 0.0020791984 6.9099434e-05 -10.020794 0 44700 -10.020794 -10.020794 0.00066090083 0.0004213961 -0.00065412092 0.0022154273 -10.020794 0 44761 -10.020794 -10.020794 -3.5547036e-07 -9.0884259e-06 -1.5712431e-05 2.3734446e-05 -10.020794 0 Loop time of 4.72135 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 = -10.0206676068 -10.0207938788 -10.0207938788 Force two-norm initial, final = 0.0475227 1.53448e-07 Force max component initial, final = 0.0411473 6.21563e-08 Final line search alpha, max atom move = 0.5 3.10782e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5692 | 4.5692 | 4.5692 | 0.0 | 96.78 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.09 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 0.84 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.03 Other | | 0.1072 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 44761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44761 -10.018468 -10.018468 4.68635 -3.0529199 4.9602031 12.151767 -10.018468 0 44800 -10.01854 -10.01854 -0.11796422 -0.16468115 -0.034444367 -0.15476713 -10.01854 0 44900 -10.018543 -10.018543 0.031137446 0.099827767 -0.1125429 0.10612747 -10.018543 0 45000 -10.018543 -10.018543 -0.00041229151 0.026208545 0.019395954 -0.046841373 -10.018543 0 45100 -10.018543 -10.018543 -0.0075408424 -0.027027806 0.0052406392 -0.00083536021 -10.018543 0 45200 -10.018543 -10.018543 -0.0047200064 0.0015367188 -0.0079634825 -0.0077332557 -10.018543 0 45300 -10.018543 -10.018543 -0.010918065 -0.013452242 -0.01237602 -0.0069259344 -10.018543 0 45400 -10.018543 -10.018543 -5.0764064e-05 -0.00051096103 -4.8368498e-05 0.00040703733 -10.018543 0 45477 -10.018543 -10.018543 8.05066e-05 1.7796163e-05 4.8795944e-05 0.00017492769 -10.018543 0 Loop time of 4.76804 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 = -10.0184678934 -10.0185430476 -10.0185430476 Force two-norm initial, final = 0.0360247 5.0977e-07 Force max component initial, final = 0.0318308 4.58203e-07 Final line search alpha, max atom move = 0.5 2.29101e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6153 | 4.6153 | 4.6153 | 0.0 | 96.80 Neigh | 0.0037727 | 0.0037727 | 0.0037727 | 0.0 | 0.08 Comm | 0.039555 | 0.039555 | 0.039555 | 0.0 | 0.83 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.03 Other | | 0.1079 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45477 -10.017073 -10.017073 2.8721279 -2.1001355 3.0217405 7.6947787 -10.017073 0 45500 -10.0171 -10.0171 -0.41916268 -0.5366646 -0.39769071 -0.32313273 -10.0171 0 45600 -10.017104 -10.017104 0.014792278 -0.00022846837 -0.020727369 0.065332672 -10.017104 0 45700 -10.017104 -10.017104 0.045607245 0.029597594 0.048946283 0.058277858 -10.017104 0 45800 -10.017104 -10.017104 0.0061559021 0.010533133 0.0070132985 0.00092127491 -10.017104 0 45900 -10.017104 -10.017104 -4.2177382e-05 -0.0063643097 0.0076261835 -0.001388406 -10.017104 0 46000 -10.017104 -10.017104 0.0014713658 0.0017572791 0.001099972 0.0015568463 -10.017104 0 46099 -10.017104 -10.017104 -0.00058803529 -0.00033141928 -0.00088724257 -0.00054544401 -10.017104 0 Loop time of 4.0232 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0170730293 -10.0171036616 -10.0171036616 Force two-norm initial, final = 0.0228078 2.87161e-06 Force max component initial, final = 0.0201592 2.32464e-06 Final line search alpha, max atom move = 1 2.32464e-06 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8884 | 3.8884 | 3.8884 | 0.0 | 96.65 Neigh | 0.0070992 | 0.0070992 | 0.0070992 | 0.0 | 0.18 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 0.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.03 Other | | 0.09193 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 46099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46099 -10.016534 -10.016534 1.1098058 -0.85920145 1.1669154 3.0217034 -10.016534 0 46100 -10.016534 -10.016534 -0.69614758 -1.101677 -0.51240813 -0.47435761 -10.016534 0 46200 -10.016539 -10.016539 0.037194982 0.02982256 0.20584455 -0.12408216 -10.016539 0 46300 -10.016539 -10.016539 0.002697804 0.0070695674 0.011034537 -0.010010692 -10.016539 0 46400 -10.016539 -10.016539 0.0026974553 0.010256513 0.0049313685 -0.007095516 -10.016539 0 46500 -10.016539 -10.016539 0.00018746436 -0.00014660099 0.00056603908 0.00014295498 -10.016539 0 46600 -10.016539 -10.016539 -0.00050426923 -0.00026578511 -0.00075473934 -0.00049228324 -10.016539 0 46609 -10.016539 -10.016539 0.00016530303 0.00022702636 0.00026190383 6.9789014e-06 -10.016539 0 Loop time of 3.44127 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0165340355 -10.0165388545 -10.0165388545 Force two-norm initial, final = 0.00896297 9.38944e-07 Force max component initial, final = 0.00791723 6.86242e-07 Final line search alpha, max atom move = 1 6.86242e-07 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3287 | 3.3287 | 3.3287 | 0.0 | 96.73 Neigh | 0.0048919 | 0.0048919 | 0.0048919 | 0.0 | 0.14 Comm | 0.028327 | 0.028327 | 0.028327 | 0.0 | 0.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.07833 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 46609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46609 -10.016867 -10.016867 -0.69158635 0.30565273 -0.66235542 -1.7180564 -10.016867 0 46700 -10.016868 -10.016868 -0.0021513674 -0.0025141957 -0.0040686305 0.00012872408 -10.016868 0 46800 -10.016868 -10.016868 -0.00078205551 -0.001142198 -8.357804e-05 -0.0011203905 -10.016868 0 46900 -10.016868 -10.016868 -0.00068100991 -0.0013285192 0.0014681347 -0.0021826452 -10.016868 0 Loop time of 1.8829 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168666826 -10.0168681696 -10.0168681696 Force two-norm initial, final = 0.00498713 7.75812e-06 Force max component initial, final = 0.00450169 5.71903e-06 Final line search alpha, max atom move = 1 5.71903e-06 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8246 | 1.8246 | 1.8246 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 0.82 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.03 Other | | 0.04239 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 46900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46900 -10.018067 -10.018067 -2.2717511 1.8030668 -2.4180563 -6.2002639 -10.018067 0 47000 -10.018087 -10.018087 -0.12127662 -0.024825836 -0.012909878 -0.32609415 -10.018087 0 47100 -10.018087 -10.018087 -0.009349263 -0.0096730545 -0.036197908 0.017823173 -10.018087 0 47200 -10.018087 -10.018087 -0.0038985019 -0.0077707351 -0.0011705418 -0.0027542287 -10.018087 0 47300 -10.018087 -10.018087 -7.3723536e-05 -0.00030299736 -0.00013166267 0.00021348942 -10.018087 0 47400 -10.018087 -10.018087 -6.8252313e-05 1.5091341e-05 0.00014403255 -0.00036388083 -10.018087 0 47500 -10.018087 -10.018087 0.00024183172 -9.6678184e-05 0.00022130759 0.00060086577 -10.018087 0 47600 -10.018087 -10.018087 -7.7315548e-06 -7.7927156e-06 -4.8002103e-06 -1.0601739e-05 -10.018087 0 47607 -10.018087 -10.018087 -1.0802597e-08 -7.108286e-08 2.2660172e-08 1.6014898e-08 -10.018087 0 Loop time of 4.64431 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180669565 -10.0180874711 -10.0180874711 Force two-norm initial, final = 0.0184278 8.2215e-09 Force max component initial, final = 0.0162457 2.34038e-09 Final line search alpha, max atom move = 0.5 1.17019e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4917 | 4.4917 | 4.4917 | 0.0 | 96.71 Neigh | 0.0062389 | 0.0062389 | 0.0062389 | 0.0 | 0.13 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.85 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.03 Other | | 0.1055 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47607 -10.020087 -10.020087 -3.9949912 2.6595435 -4.1604655 -10.484051 -10.020087 0 47700 -10.020143 -10.020143 -0.20578225 0.040892428 -0.61521809 -0.043021088 -10.020143 0 47800 -10.020144 -10.020144 -0.035253294 -0.067178792 -0.011466085 -0.027115005 -10.020144 0 47900 -10.020145 -10.020145 -0.15699663 -0.014737116 -0.22216098 -0.23409178 -10.020145 0 48000 -10.020145 -10.020145 0.031520844 0.060098997 0.082121987 -0.047658453 -10.020145 0 48100 -10.020145 -10.020145 0.0036761715 5.4645855e-05 0.003856897 0.0071169717 -10.020145 0 48200 -10.020145 -10.020145 -0.00098126062 -0.0025332902 -0.00099087281 0.00058038117 -10.020145 0 48296 -10.020145 -10.020145 6.6037998e-06 1.733921e-05 2.4406513e-05 -2.1934324e-05 -10.020145 0 Loop time of 4.43468 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0200865438 -10.0201454372 -10.0201454372 Force two-norm initial, final = 0.0309689 9.90655e-08 Force max component initial, final = 0.0274676 6.39361e-08 Final line search alpha, max atom move = 1 6.39361e-08 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2842 | 4.2842 | 4.2842 | 0.0 | 96.61 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 0.27 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 0.84 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.03 Other | | 0.1 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48296 -10.022828 -10.022828 -5.3070784 3.8912299 -5.8566709 -13.955794 -10.022828 0 48300 -10.022859 -10.022859 -5.9121697 -1.0316904 5.368382 -22.073201 -10.022859 0 48400 -10.022927 -10.022927 0.60634809 0.29434772 0.61943423 0.90526232 -10.022927 0 48500 -10.022932 -10.022932 -0.091043147 -0.45282118 0.1756068 0.004084939 -10.022932 0 48600 -10.022934 -10.022934 -0.092554998 -0.13436521 0.16079497 -0.30409475 -10.022934 0 48700 -10.022935 -10.022935 -0.014442855 -0.01742376 -0.0039282276 -0.021976578 -10.022935 0 48800 -10.022935 -10.022935 0.015500153 0.01450772 0.016556834 0.015435906 -10.022935 0 48900 -10.022935 -10.022935 0.0025211419 0.00035585875 -0.00078517993 0.007992747 -10.022935 0 48968 -10.022935 -10.022935 -0.00098930903 -0.00090240618 -0.00071832894 -0.001347192 -10.022935 0 Loop time of 4.61379 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0228279928 -10.0229349693 -10.0229349693 Force two-norm initial, final = 0.0417464 4.87135e-06 Force max component initial, final = 0.0365581 3.52918e-06 Final line search alpha, max atom move = 1 3.52918e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4602 | 4.4602 | 4.4602 | 0.0 | 96.67 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.22 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.83 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.03 Other | | 0.1037 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 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 : 48968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48968 -10.026096 -10.026096 -6.1038327 5.3043558 -7.4371324 -16.178721 -10.026096 0 49000 -10.026235 -10.026235 0.081288887 0.27418688 -0.20179127 0.17147105 -10.026235 0 49100 -10.026243 -10.026243 0.17639434 0.33087382 0.26822503 -0.06991582 -10.026243 0 49200 -10.026244 -10.026244 0.25924414 0.13201526 0.16250038 0.48321679 -10.026244 0 49300 -10.026244 -10.026244 0.055539661 0.00076148302 0.075430396 0.090427103 -10.026244 0 49400 -10.026245 -10.026245 -0.0078462187 -0.010005275 -0.0018006397 -0.011732741 -10.026245 0 49500 -10.026245 -10.026245 5.5111797e-05 -3.3722109e-05 -7.1828128e-05 0.00027088563 -10.026245 0 49600 -10.026245 -10.026245 7.3189584e-05 0.00026091627 6.6838868e-05 -0.00010818638 -10.026245 0 49693 -10.026245 -10.026245 -8.3284223e-09 5.8405007e-07 -4.2493336e-07 -1.8410198e-07 -10.026245 0 Loop time of 4.78549 on 1 procs for 725 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 = -10.0260961572 -10.0262448753 -10.0262448753 Force two-norm initial, final = 0.0496044 2.67934e-09 Force max component initial, final = 0.0423732 1.52915e-09 Final line search alpha, max atom move = 0.5 7.64573e-10 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6225 | 4.6225 | 4.6225 | 0.0 | 96.59 Neigh | 0.013674 | 0.013674 | 0.013674 | 0.0 | 0.29 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.84 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.03 Other | | 0.1075 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 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 : 49693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49693 -10.029542 -10.029542 -6.318548 6.7150389 -8.9245751 -16.746108 -10.029542 0 49700 -10.02965 -10.02965 -1.2129259 -3.8370715 -2.4204098 2.6187038 -10.02965 0 49800 -10.029703 -10.029703 0.056453209 -0.03569263 0.091641018 0.11341124 -10.029703 0 49900 -10.029703 -10.029703 0.056216663 -0.0078453434 0.15948406 0.017011269 -10.029703 0 50000 -10.029703 -10.029703 0.085715492 0.15445719 0.141959 -0.03926971 -10.029703 0 50100 -10.029705 -10.029705 0.028570666 0.035557499 0.040839485 0.0093150127 -10.029705 0 50200 -10.029705 -10.029705 0.014366777 0.036464195 -0.012904863 0.019541001 -10.029705 0 50300 -10.029705 -10.029705 0.0050060079 0.0047146428 0.0086289047 0.0016744762 -10.029705 0 50400 -10.029705 -10.029705 -0.00040622997 -0.0022660008 -0.0038244881 0.0048717991 -10.029705 0 50419 -10.029705 -10.029705 6.3696509e-07 -4.1633279e-05 2.9684739e-05 1.3859435e-05 -10.029705 0 Loop time of 4.84132 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0295421772 -10.0297051034 -10.0297051034 Force two-norm initial, final = 0.053655 4.47999e-07 Force max component initial, final = 0.0438497 1.08973e-07 Final line search alpha, max atom move = 0.5 5.44867e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6753 | 4.6753 | 4.6753 | 0.0 | 96.57 Neigh | 0.012637 | 0.012637 | 0.012637 | 0.0 | 0.26 Comm | 0.041618 | 0.041618 | 0.041618 | 0.0 | 0.86 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.03 Other | | 0.1102 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50419 -10.0326 -10.0326 -5.7575783 8.0825013 -10.133457 -15.221779 -10.0326 0 50500 -10.032722 -10.032722 -0.29103935 -0.44385149 -1.3574599 0.92819331 -10.032722 0 50600 -10.032729 -10.032729 -0.071990936 -0.21721948 -0.1047326 0.10597927 -10.032729 0 50700 -10.032729 -10.032729 -0.015964956 -0.038814519 -0.0015099237 -0.0075704255 -10.032729 0 50800 -10.032729 -10.032729 0.023583824 0.013803183 0.033001079 0.02394721 -10.032729 0 50900 -10.032729 -10.032729 0.04017313 0.072949478 0.0053224086 0.042247505 -10.032729 0 51000 -10.032729 -10.032729 -0.0037628848 -0.0070919737 -0.0033247671 -0.00087191365 -10.032729 0 51100 -10.032729 -10.032729 -0.0014607947 -0.0021999462 -0.0037074321 0.0015249941 -10.032729 0 51200 -10.032729 -10.032729 0.0014964919 0.00092664648 0.00077252348 0.0027903056 -10.032729 0 51300 -10.032729 -10.032729 9.4205219e-07 2.8210127e-05 2.9925505e-05 -5.5309476e-05 -10.032729 0 51388 -10.032729 -10.032729 8.5523477e-06 3.0069181e-06 6.8930907e-06 1.5757034e-05 -10.032729 0 Loop time of 6.42352 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0325995872 -10.0327293659 -10.0327293659 Force two-norm initial, final = 0.05308 4.57549e-08 Force max component initial, final = 0.0398494 4.12531e-08 Final line search alpha, max atom move = 1 4.12531e-08 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2133 | 6.2133 | 6.2133 | 0.0 | 96.73 Neigh | 0.0093124 | 0.0093124 | 0.0093124 | 0.0 | 0.14 Comm | 0.053622 | 0.053622 | 0.053622 | 0.0 | 0.83 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.03 Other | | 0.1453 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 51388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51388 -10.034449 -10.034449 -3.2969701 9.5508448 -10.817706 -8.6240493 -10.034449 0 51400 -10.03449 -10.03449 0.33647947 0.27332851 0.39839748 0.33771241 -10.03449 0 51500 -10.034498 -10.034498 0.0149667 -0.0094718708 0.071823851 -0.01745188 -10.034498 0 51600 -10.034498 -10.034498 0.018122562 0.037689723 -0.016667389 0.033345351 -10.034498 0 51700 -10.034498 -10.034498 0.017326857 0.0027522726 0.037096231 0.012132067 -10.034498 0 51800 -10.034498 -10.034498 0.007739358 0.0059635314 0.0058228622 0.011431681 -10.034498 0 51900 -10.034498 -10.034498 -0.0028407687 0.0050447161 -0.0076101389 -0.0059568833 -10.034498 0 52000 -10.034498 -10.034498 0.00022544424 0.00072584417 0.0004988765 -0.00054838795 -10.034498 0 52097 -10.034498 -10.034498 1.4715373e-06 -6.624473e-05 6.1912128e-05 8.7472142e-06 -10.034498 0 Loop time of 4.61926 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0344491709 -10.0344982306 -10.0344982306 Force two-norm initial, final = 0.0443122 5.72331e-07 Force max component initial, final = 0.0283143 1.73324e-07 Final line search alpha, max atom move = 0.5 8.66618e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4702 | 4.4702 | 4.4702 | 0.0 | 96.77 Neigh | 0.003839 | 0.003839 | 0.003839 | 0.0 | 0.08 Comm | 0.039333 | 0.039333 | 0.039333 | 0.0 | 0.85 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.03 Other | | 0.1044 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 52097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52097 -10.034106 -10.034106 0.73869215 10.88337 -10.61169 1.9443966 -10.034106 0 52100 -10.034114 -10.034114 -0.099738117 -0.38079887 0.059125816 0.0224587 -10.034114 0 52200 -10.034116 -10.034116 0.00026110856 -0.0018986544 0.00012902153 0.0025529585 -10.034116 0 52300 -10.034116 -10.034116 0.00073330285 0.00075598118 0.0068017429 -0.0053578155 -10.034116 0 52400 -10.034116 -10.034116 6.5495898e-06 3.5644584e-05 -1.8546912e-05 2.5510975e-06 -10.034116 0 52462 -10.034116 -10.034116 -8.1965069e-07 -1.742251e-06 -1.3231767e-06 6.0647567e-07 -10.034116 0 Loop time of 2.39143 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0341061067 -10.0341157174 -10.0341157174 Force two-norm initial, final = 0.0401233 2.82953e-08 Force max component initial, final = 0.0284831 5.94371e-09 Final line search alpha, max atom move = 0.5 2.97186e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3203 | 2.3203 | 2.3203 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.02 Other | | 0.0527 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 52462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52462 -10.030867 -10.030867 6.1228228 11.415335 -9.4016396 16.354773 -10.030867 0 52500 -10.031007 -10.031007 0.40327902 0.02173681 0.44403799 0.74406227 -10.031007 0 52600 -10.031012 -10.031012 0.2290686 0.10170409 0.29185639 0.29364534 -10.031012 0 52700 -10.031012 -10.031012 0.0089513132 -0.011119875 -0.038510415 0.07648423 -10.031012 0 52800 -10.031012 -10.031012 0.003011182 0.0087663055 0.0065285343 -0.0062612939 -10.031012 0 52900 -10.031012 -10.031012 -0.0078977978 0.01083319 -0.00070715308 -0.03381943 -10.031012 0 53000 -10.031012 -10.031012 -0.0026465811 -0.0020594092 -0.0018965093 -0.0039838247 -10.031012 0 53100 -10.031012 -10.031012 -0.00018862192 -0.00073232986 -0.00033381506 0.00050027916 -10.031012 0 Loop time of 4.21536 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0308666609 -10.0310121989 -10.0310121989 Force two-norm initial, final = 0.0585608 3.58622e-06 Force max component initial, final = 0.0428034 1.91664e-06 Final line search alpha, max atom move = 1 1.91664e-06 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0768 | 4.0768 | 4.0768 | 0.0 | 96.71 Neigh | 0.0062582 | 0.0062582 | 0.0062582 | 0.0 | 0.15 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 0.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.03 Other | | 0.09558 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 53100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53100 -10.024804 -10.024804 11.834798 10.588283 -7.4787185 32.394829 -10.024804 0 53200 -10.025305 -10.025305 0.21146566 1.7865233 -2.1360788 0.98395254 -10.025305 0 53300 -10.025307 -10.025307 -0.013834211 -0.004232292 -0.017930638 -0.019339704 -10.025307 0 53400 -10.025307 -10.025307 0.0047749236 0.0083299833 -0.00015721957 0.0061520072 -10.025307 0 53500 -10.025307 -10.025307 0.00069111937 -0.00077241246 0.00060589322 0.0022398773 -10.025307 0 53506 -10.025307 -10.025307 -0.00047236998 -0.00037448591 -0.00080544206 -0.00023718197 -10.025307 0 Loop time of 2.68816 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0248037231 -10.0253067577 -10.0253067577 Force two-norm initial, final = 0.0933439 2.42176e-06 Force max component initial, final = 0.0847994 2.10956e-06 Final line search alpha, max atom move = 1 2.10956e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5862 | 2.5862 | 2.5862 | 0.0 | 96.21 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.66 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.85 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.06045 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 53506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53506 -10.016839 -10.016839 15.890685 8.5350269 -5.2761561 44.413184 -10.016839 0 53600 -10.017739 -10.017739 0.075967938 0.0099854292 0.31249804 -0.094579659 -10.017739 0 53700 -10.017748 -10.017748 -0.10287703 -0.19433874 -0.045178558 -0.06911379 -10.017748 0 53800 -10.017748 -10.017748 -0.10258815 -0.004654115 -0.097963433 -0.20514689 -10.017748 0 53900 -10.017748 -10.017748 0.0051788248 0.0050482039 0.0028516114 0.0076366592 -10.017748 0 54000 -10.017748 -10.017748 0.00083680185 5.4053161e-05 -0.00090859719 0.0033649496 -10.017748 0 54100 -10.017748 -10.017748 -0.00095807623 -0.001260342 -0.0020656831 0.00045179646 -10.017748 0 54200 -10.017748 -10.017748 -0.0014261275 -0.0018407386 -0.0012951092 -0.0011425346 -10.017748 0 54212 -10.017748 -10.017748 -1.7710522e-06 3.1617661e-07 -4.3805128e-06 -1.2488205e-06 -10.017748 0 Loop time of 4.79812 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 = -10.0168388472 -10.0177483965 -10.0177483965 Force two-norm initial, final = 0.122159 3.5986e-07 Force max component initial, final = 0.116303 8.7284e-08 Final line search alpha, max atom move = 0.5 4.3642e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6236 | 4.6236 | 4.6236 | 0.0 | 96.36 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 0.53 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 0.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.03 Other | | 0.1073 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 54212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54212 -10.008128 -10.008128 18.361347 6.2276319 -3.426094 52.282504 -10.008128 0 54300 -10.009297 -10.009297 -0.75566611 -0.15306682 0.16525985 -2.2791913 -10.009297 0 54400 -10.009314 -10.009314 0.098645676 0.1447817 0.14272398 0.0084313499 -10.009314 0 54500 -10.009316 -10.009316 0.1169447 -0.010224019 0.14451431 0.21654382 -10.009316 0 54600 -10.009316 -10.009316 -0.0082462829 -0.0029615963 -0.01045736 -0.011319893 -10.009316 0 54700 -10.009316 -10.009316 4.8661592e-05 -0.00015361857 9.3874115e-05 0.00020572924 -10.009316 0 54735 -10.009316 -10.009316 -6.2092385e-05 -2.9686784e-05 -8.3059189e-05 -7.353118e-05 -10.009316 0 Loop time of 3.46856 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 = -10.0081275526 -10.0093160554 -10.0093160554 Force two-norm initial, final = 0.141597 3.17554e-07 Force max component initial, final = 0.136979 2.17747e-07 Final line search alpha, max atom move = 1 2.17747e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3315 | 3.3315 | 3.3315 | 0.0 | 96.05 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.76 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 0.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.03 Other | | 0.07876 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 54735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54735 -9.9995702 -9.9995702 18.609394 3.422396 -2.0640785 54.469863 -9.9995702 0 54800 -10.000805 -10.000805 1.5787717 0.3663293 1.665121 2.7048649 -10.000805 0 54900 -10.000822 -10.000822 -0.093424395 -0.27500978 0.26365036 -0.26891376 -10.000822 0 55000 -10.000823 -10.000823 -0.069931177 -0.12089962 0.056433012 -0.14532692 -10.000823 0 55100 -10.000824 -10.000824 -0.060471034 -0.11924162 -0.036678381 -0.025493106 -10.000824 0 55200 -10.000824 -10.000824 0.0078542595 0.00262825 0.0075639752 0.013370553 -10.000824 0 55296 -10.000824 -10.000824 -0.00052670298 -0.00019433744 -0.0004848607 -0.00090091081 -10.000824 0 Loop time of 3.64263 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9995702463 -10.0008243264 -10.0008243264 Force two-norm initial, final = 0.14661 3.27736e-06 Force max component initial, final = 0.142795 2.36158e-06 Final line search alpha, max atom move = 1 2.36158e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4913 | 3.4913 | 3.4913 | 0.0 | 95.85 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 0.95 Comm | 0.032712 | 0.032712 | 0.032712 | 0.0 | 0.90 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.08281 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 55296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55296 -9.991636 -9.991636 17.764379 1.3409477 -1.1287365 53.080924 -9.991636 0 55300 -9.9918286 -9.9918286 -27.561197 -46.518668 -49.536319 13.371397 -9.9918286 0 55400 -9.992777 -9.992777 0.18337277 -0.37231498 -0.3153434 1.2377767 -9.992777 0 55500 -9.9927927 -9.9927927 0.49570136 0.43138083 0.25530346 0.8004198 -9.9927927 0 55600 -9.9927971 -9.9927971 -0.018053493 0.27063614 0.17834291 -0.50313953 -9.9927971 0 55700 -9.9928032 -9.9928032 -0.0016668127 -0.043963983 -0.052466495 0.09143004 -9.9928032 0 55800 -9.9928033 -9.9928033 0.030305704 0.043375112 0.030620044 0.016921956 -9.9928033 0 55900 -9.9928033 -9.9928033 -0.0030737544 0.00045925562 0.0087550391 -0.018435558 -9.9928033 0 56000 -9.9928033 -9.9928033 0.00022734373 -0.0078204327 0.0098091718 -0.0013067079 -9.9928033 0 56100 -9.9928033 -9.9928033 0.0012776828 0.0018826505 0.0019232391 2.7158878e-05 -9.9928033 0 56200 -9.9928033 -9.9928033 9.3777874e-05 -0.00011896589 -6.1050522e-05 0.00046135004 -9.9928033 0 56300 -9.9928033 -9.9928033 -2.1106722e-05 -1.2594172e-05 -1.440791e-05 -3.6318084e-05 -9.9928033 0 56372 -9.9928033 -9.9928033 8.1362626e-08 5.8951975e-07 7.0076932e-08 -4.155088e-07 -9.9928033 0 Loop time of 7.12026 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.99163603928 -9.99280326585 -9.99280326585 Force two-norm initial, final = 0.142551 3.45834e-09 Force max component initial, final = 0.139242 1.54758e-09 Final line search alpha, max atom move = 0.5 7.73792e-10 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8675 | 6.8675 | 6.8675 | 0.0 | 96.45 Neigh | 0.029054 | 0.029054 | 0.029054 | 0.0 | 0.41 Comm | 0.060255 | 0.060255 | 0.060255 | 0.0 | 0.85 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.03 Other | | 0.1612 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56372 -9.9845531 -9.9845531 16.239462 -0.17397392 -0.51979357 49.412152 -9.9845531 0 56400 -9.9854664 -9.9854664 -1.4502891 -1.7657629 0.1241505 -2.7092551 -9.9854664 0 56500 -9.9855491 -9.9855491 0.015197099 -0.0064332713 -0.021827052 0.07385162 -9.9855491 0 56600 -9.9855516 -9.9855516 0.023365902 0.032445922 0.033683062 0.0039687229 -9.9855516 0 56700 -9.9855517 -9.9855517 -0.0030977637 -0.0031167806 -0.0034956856 -0.0026808248 -9.9855517 0 56800 -9.9855517 -9.9855517 0.00019469682 0.0042809968 -0.003857315 0.00016040871 -9.9855517 0 56900 -9.9855517 -9.9855517 0.0016984989 0.0027292301 0.0012515425 0.0011147241 -9.9855517 0 56910 -9.9855517 -9.9855517 6.3714963e-05 0.00014348485 -0.00019809646 0.0002457565 -9.9855517 0 Loop time of 3.54027 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 = -9.98455305575 -9.98555166701 -9.98555166701 Force two-norm initial, final = 0.1326 2.04887e-06 Force max component initial, final = 0.1297 6.45056e-07 Final line search alpha, max atom move = 1 6.45056e-07 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3973 | 3.3973 | 3.3973 | 0.0 | 95.96 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 0.84 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 0.89 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.03 Other | | 0.08072 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56910 -9.9783941 -9.9783941 14.2396 -1.1410211 -0.21411927 44.07394 -9.9783941 0 57000 -9.9791839 -9.9791839 -0.1234768 0.03735241 -0.21883524 -0.18894758 -9.9791839 0 57100 -9.9791908 -9.9791908 -0.037700262 -0.043905188 -0.015772829 -0.05342277 -9.9791908 0 57200 -9.9791909 -9.9791909 -0.0040946182 0.0046290524 -0.0020830165 -0.01482989 -9.9791909 0 57300 -9.9791909 -9.9791909 -0.0013348003 -0.0022693609 -0.0024543824 0.00071934242 -9.9791909 0 57400 -9.9791909 -9.9791909 -5.7744961e-05 9.4652697e-05 -0.00059132184 0.00032343426 -9.9791909 0 57409 -9.9791909 -9.9791909 0.00087481847 0.0015162507 0.00053605787 0.00057214688 -9.9791909 0 Loop time of 3.34065 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97839414832 -9.9791909011 -9.9791909011 Force two-norm initial, final = 0.118317 4.52572e-06 Force max component initial, final = 0.115759 3.98491e-06 Final line search alpha, max atom move = 1 3.98491e-06 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2123 | 3.2123 | 3.2123 | 0.0 | 96.16 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.65 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 0.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.03 Other | | 0.07613 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 57409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57409 -9.973131 -9.973131 12.222629 -1.6655564 -0.025969912 38.359413 -9.973131 0 57500 -9.9737158 -9.9737158 0.27249998 1.0260207 -0.37717035 0.16864954 -9.9737158 0 57600 -9.9737314 -9.9737314 0.32129021 0.11238592 0.21794532 0.6335394 -9.9737314 0 57700 -9.9737353 -9.9737353 -0.37747994 -0.54372 -0.46880186 -0.11991796 -9.9737353 0 57800 -9.9737374 -9.9737374 -0.00078766235 0.0026001286 -0.0010549423 -0.0039081733 -9.9737374 0 57900 -9.9737374 -9.9737374 7.0519313e-05 -0.00038585977 -0.00087862122 0.0014760389 -9.9737374 0 58000 -9.9737374 -9.9737374 -2.1854141e-05 -0.00012572718 -8.3912978e-05 0.00014407774 -9.9737374 0 58012 -9.9737374 -9.9737374 -4.3819456e-05 -3.0281536e-05 2.7079438e-05 -0.00012825627 -9.9737374 0 Loop time of 4.09771 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 = -9.97313095685 -9.97373740985 -9.97373740985 Force two-norm initial, final = 0.103031 4.02424e-07 Force max component initial, final = 0.100806 3.37046e-07 Final line search alpha, max atom move = 1 3.37046e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9567 | 3.9567 | 3.9567 | 0.0 | 96.56 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 0.29 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.09339 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58012 -9.9687241 -9.9687241 10.235805 -1.8577297 0.068269243 32.496877 -9.9687241 0 58100 -9.9691442 -9.9691442 -0.21926429 -0.0034905619 0.026387372 -0.68068967 -9.9691442 0 58200 -9.9691615 -9.9691615 -0.34445264 -0.46000422 -0.22075263 -0.35260105 -9.9691615 0 58300 -9.969163 -9.969163 0.087121267 0.090550238 0.073946875 0.096866688 -9.969163 0 58400 -9.9691631 -9.9691631 -0.017897817 -0.023509947 -0.0025866081 -0.027596895 -9.9691631 0 58500 -9.9691631 -9.9691631 0.010408195 0.0087756634 0.0047925929 0.01765633 -9.9691631 0 58600 -9.9691631 -9.9691631 -0.00012887477 0.00026864065 -0.00065623728 9.7233018e-07 -9.9691631 0 58700 -9.9691631 -9.9691631 -0.00025275431 0.00058541875 -0.00082596952 -0.00051771215 -9.9691631 0 58728 -9.9691631 -9.9691631 6.2806483e-07 1.803898e-06 -1.9461637e-06 2.0264602e-06 -9.9691631 0 Loop time of 4.65222 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 = -9.96872412188 -9.96916313959 -9.96916313959 Force two-norm initial, final = 0.0873422 8.45575e-08 Force max component initial, final = 0.0854417 1.97407e-08 Final line search alpha, max atom move = 0.5 9.87036e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4844 | 4.4844 | 4.4844 | 0.0 | 96.39 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 0.44 Comm | 0.040326 | 0.040326 | 0.040326 | 0.0 | 0.87 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.03 Other | | 0.1055 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 58728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58728 -9.9651252 -9.9651252 8.3347705 -1.8099422 0.10784971 26.706404 -9.9651252 0 58800 -9.9654177 -9.9654177 -0.13991392 -0.2433711 0.21744766 -0.39381831 -9.9654177 0 58900 -9.9654245 -9.9654245 -0.0062967634 -0.17537356 -0.10769695 0.26418022 -9.9654245 0 59000 -9.9654249 -9.9654249 0.10875003 0.22220321 0.073833684 0.030213194 -9.9654249 0 59100 -9.965425 -9.965425 0.028395634 0.046350543 0.022822229 0.016014131 -9.965425 0 59200 -9.965425 -9.965425 -0.0086721737 -0.010904801 -0.0096439866 -0.0054677334 -9.965425 0 59300 -9.965425 -9.965425 0.0017017706 0.0019189266 0.00041159153 0.0027747937 -9.965425 0 59400 -9.965425 -9.965425 -9.6993119e-05 -2.7906156e-05 3.5274446e-05 -0.00029834765 -9.965425 0 59444 -9.965425 -9.965425 9.5240637e-06 -5.4616323e-07 -1.1840226e-05 4.0958581e-05 -9.965425 0 Loop time of 4.7904 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 = -9.96512515126 -9.96542502947 -9.96542502947 Force two-norm initial, final = 0.0718256 4.0588e-07 Force max component initial, final = 0.0702475 1.07736e-07 Final line search alpha, max atom move = 0.5 5.38682e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6259 | 4.6259 | 4.6259 | 0.0 | 96.57 Neigh | 0.013326 | 0.013326 | 0.013326 | 0.0 | 0.28 Comm | 0.040752 | 0.040752 | 0.040752 | 0.0 | 0.85 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.03 Other | | 0.1089 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 59444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59444 -9.9622882 -9.9622882 6.5034318 -1.6890354 0.14596941 21.053361 -9.9622882 0 59500 -9.9624723 -9.9624723 -0.74250992 -2.4949809 -0.77619382 1.0436449 -9.9624723 0 59600 -9.9624772 -9.9624772 -0.01711973 0.0094735879 -0.015368026 -0.045464753 -9.9624772 0 59700 -9.9624774 -9.9624774 -0.015341832 0.023388632 -0.062444399 -0.0069697276 -9.9624774 0 59800 -9.9624774 -9.9624774 -0.00016890359 0.077164613 -0.019340523 -0.058330801 -9.9624774 0 59900 -9.9624774 -9.9624774 -0.0006287826 -0.00015184882 -0.00096620721 -0.00076829179 -9.9624774 0 60000 -9.9624774 -9.9624774 -2.7444235e-05 -5.8548364e-05 6.9634677e-05 -9.3419017e-05 -9.9624774 0 60032 -9.9624774 -9.9624774 9.8970213e-06 -3.6574024e-06 3.537905e-05 -2.0305836e-06 -9.9624774 0 Loop time of 3.79935 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96228819831 -9.96247741101 -9.96247741101 Force two-norm initial, final = 0.0566773 9.5716e-08 Force max component initial, final = 0.0553981 9.31177e-08 Final line search alpha, max atom move = 1 9.31177e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6641 | 3.6641 | 3.6641 | 0.0 | 96.44 Neigh | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.39 Comm | 0.032528 | 0.032528 | 0.032528 | 0.0 | 0.86 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.03 Other | | 0.08663 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 60032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60032 -9.9601785 -9.9601785 4.8012655 -1.3177447 0.069445349 15.652096 -9.9601785 0 60100 -9.9602832 -9.9602832 -0.11791809 -0.33194321 0.18958716 -0.21139824 -9.9602832 0 60200 -9.9602848 -9.9602848 -0.0038722281 0.010002758 -0.024985859 0.0033664171 -9.9602848 0 60300 -9.9602848 -9.9602848 -0.0022828715 0.0040407867 -0.016611188 0.0057217863 -9.9602848 0 60397 -9.9602848 -9.9602848 4.0929387e-07 2.4238753e-06 1.0025202e-06 -2.1985139e-06 -9.9602848 0 Loop time of 2.43847 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96017852712 -9.96028480509 -9.96028480509 Force two-norm initial, final = 0.0421511 2.00858e-07 Force max component initial, final = 0.0411976 5.40891e-08 Final line search alpha, max atom move = 0.5 2.70445e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3495 | 2.3495 | 2.3495 | 0.0 | 96.35 Neigh | 0.0099034 | 0.0099034 | 0.0099034 | 0.0 | 0.41 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.89 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.05655 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 60397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60397 -9.9587602 -9.9587602 3.2247065 -0.90787576 0.07390325 10.508092 -9.9587602 0 60400 -9.9587639 -9.9587639 2.4272782 1.2768025 0.97431455 5.0307176 -9.9587639 0 60500 -9.9588085 -9.9588085 0.10567792 0.074503431 0.15023352 0.092296808 -9.9588085 0 60600 -9.9588086 -9.9588086 0.021579841 -0.036625825 0.061405316 0.039960032 -9.9588086 0 60700 -9.9588087 -9.9588087 0.016719379 -0.0036578674 0.0131918 0.040624205 -9.9588087 0 60800 -9.9588087 -9.9588087 -0.014529832 -0.016743978 -0.011242698 -0.01560282 -9.9588087 0 60900 -9.9588087 -9.9588087 0.010081721 0.006785653 0.0092131771 0.014246332 -9.9588087 0 61000 -9.9588087 -9.9588087 -0.0065102304 -0.0032349619 -0.0043640376 -0.011931692 -9.9588087 0 61100 -9.9588087 -9.9588087 -2.0368869e-05 -5.8903412e-05 -4.4110412e-05 4.1907215e-05 -9.9588087 0 61200 -9.9588087 -9.9588087 1.3497697e-05 2.5871234e-05 -4.0005441e-07 1.502191e-05 -9.9588087 0 61300 -9.9588087 -9.9588087 -1.4788146e-06 -1.6043663e-06 -2.0196295e-06 -8.1244792e-07 -9.9588087 0 61400 -9.9588087 -9.9588087 1.1533604e-08 3.8217014e-08 -1.2901952e-08 9.2857501e-09 -9.9588087 0 61452 -9.9588087 -9.9588087 -3.4573539e-10 6.9365024e-10 -1.3033231e-09 -4.2753328e-10 -9.9588087 0 Loop time of 6.92058 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95876019892 -9.95880866752 -9.95880866752 Force two-norm initial, final = 0.0283017 8.11702e-12 Force max component initial, final = 0.0276643 3.43169e-12 Final line search alpha, max atom move = 0.5 1.71584e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6918 | 6.6918 | 6.6918 | 0.0 | 96.69 Neigh | 0.01025 | 0.01025 | 0.01025 | 0.0 | 0.15 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 0.85 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.03 Other | | 0.1579 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 61452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61452 -9.9580144 -9.9580144 1.6557845 -0.44291277 -0.034869477 5.4451359 -9.9580144 0 61500 -9.9580259 -9.9580259 -0.18132653 -0.32425867 -0.41532403 0.1956031 -9.9580259 0 61600 -9.9580272 -9.9580272 -0.041523894 0.093130092 -0.064751997 -0.15294978 -9.9580272 0 61700 -9.9580276 -9.9580276 -0.0720146 0.00040267145 -0.10450323 -0.11194324 -9.9580276 0 61800 -9.9580278 -9.9580278 -0.046931918 -0.029468665 -0.075883234 -0.035443856 -9.9580278 0 61900 -9.9580279 -9.9580279 0.015894818 0.015999545 0.013279671 0.018405239 -9.9580279 0 62000 -9.9580279 -9.9580279 -5.9430801e-05 -4.2388941e-05 -0.00019344487 5.7541405e-05 -9.9580279 0 62100 -9.9580279 -9.9580279 -3.8784026e-07 2.8001714e-07 5.8334701e-07 -2.0268849e-06 -9.9580279 0 62104 -9.9580279 -9.9580279 8.7870798e-08 5.2295866e-07 1.0372532e-06 -1.2965994e-06 -9.9580279 0 Loop time of 4.31824 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 = -9.95801440343 -9.95802787324 -9.95802787324 Force two-norm initial, final = 0.0146657 5.45566e-09 Force max component initial, final = 0.0143374 3.41404e-09 Final line search alpha, max atom move = 1 3.41404e-09 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1772 | 4.1772 | 4.1772 | 0.0 | 96.73 Neigh | 0.004766 | 0.004766 | 0.004766 | 0.0 | 0.11 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.03 Other | | 0.09852 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 62104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62104 -9.9579308 -9.9579308 0.17573818 -0.15999327 0.055839462 0.63136834 -9.9579308 0 62200 -9.957931 -9.957931 0.00037348109 -0.00056132355 -0.0018494774 0.0035312443 -9.957931 0 62300 -9.957931 -9.957931 -0.00029460923 -0.00079321471 -0.0011595051 0.0010688921 -9.957931 0 62400 -9.957931 -9.957931 -0.001370084 -0.00046091541 -0.0017955723 -0.0018537642 -9.957931 0 62495 -9.957931 -9.957931 0.0017209258 0.0014472558 0.0015666831 0.0021488385 -9.957931 0 Loop time of 2.47571 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95793077235 -9.95793097265 -9.95793097265 Force two-norm initial, final = 0.00175531 7.99251e-06 Force max component initial, final = 0.00166257 5.65849e-06 Final line search alpha, max atom move = 1 5.65849e-06 Iterations, force evaluations = 391 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3977 | 2.3977 | 2.3977 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.84 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.03 Other | | 0.05655 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 62495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62495 -9.958504 -9.958504 -1.0329571 0.5364409 0.07036153 -3.7056738 -9.958504 0 62500 -9.9585088 -9.9585088 0.31001213 -0.62963839 1.6491719 -0.089497137 -9.9585088 0 62600 -9.958511 -9.958511 0.048237273 -0.027828708 0.10841499 0.064125532 -9.958511 0 62700 -9.9585111 -9.9585111 -0.014419425 -0.0081434286 -0.013418668 -0.021696178 -9.9585111 0 62800 -9.9585111 -9.9585111 0.0023024488 0.0047711098 -0.0023127119 0.0044489485 -9.9585111 0 62900 -9.9585111 -9.9585111 0.0038162068 0.0044578562 0.0023889759 0.0046017885 -9.9585111 0 63000 -9.9585111 -9.9585111 0.00091227211 0.0011901104 0.00074753379 0.00079917216 -9.9585111 0 63100 -9.9585111 -9.9585111 3.8504972e-08 4.1791665e-07 1.7633436e-07 -4.7873609e-07 -9.9585111 0 63200 -9.9585111 -9.9585111 -4.4910254e-10 1.0047314e-08 8.6384961e-11 -1.1481007e-08 -9.9585111 0 63201 -9.9585111 -9.9585111 -4.4910254e-10 1.0047314e-08 8.6384961e-11 -1.1481007e-08 -9.9585111 0 Loop time of 4.65372 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 = -9.95850404553 -9.9585110969 -9.9585110969 Force two-norm initial, final = 0.0100731 2.01329e-10 Force max component initial, final = 0.00975816 4.69111e-11 Final line search alpha, max atom move = 0.5 2.34556e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5055 | 4.5055 | 4.5055 | 0.0 | 96.81 Neigh | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.04 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.83 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.03 Other | | 0.1062 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 63201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63201 -9.9597468 -9.9597468 -2.6733414 0.73585446 -0.11419665 -8.6416821 -9.9597468 0 63300 -9.9597807 -9.9597807 0.4364249 0.07431387 0.82680184 0.40815897 -9.9597807 0 63400 -9.9597818 -9.9597818 0.026646887 0.084542828 -0.0091060386 0.0045038715 -9.9597818 0 63500 -9.9597818 -9.9597818 -0.00027543118 0.034923545 0.00026661357 -0.036016452 -9.9597818 0 63600 -9.9597818 -9.9597818 -0.0015290759 -0.0043327345 -0.0042080671 0.0039535738 -9.9597818 0 63700 -9.9597818 -9.9597818 -9.2856968e-05 0.00018255169 0.00018630491 -0.0006474275 -9.9597818 0 63763 -9.9597818 -9.9597818 -0.00014438564 -0.00028937009 -0.00030756679 0.00016377997 -9.9597818 0 Loop time of 3.70751 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 = -9.95974675026 -9.95978182653 -9.95978182653 Force two-norm initial, final = 0.0232712 1.54673e-06 Force max component initial, final = 0.0227549 8.09777e-07 Final line search alpha, max atom move = 1 8.09777e-07 Iterations, force evaluations = 562 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5841 | 3.5841 | 3.5841 | 0.0 | 96.67 Neigh | 0.0064807 | 0.0064807 | 0.0064807 | 0.0 | 0.17 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 0.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.03 Other | | 0.08447 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 63763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63763 -9.9616769 -9.9616769 -4.2040207 0.79753335 -0.23184212 -13.177753 -9.9616769 0 63800 -9.9617547 -9.9617547 -0.033312127 -0.26841209 0.10177241 0.066703302 -9.9617547 0 63900 -9.9617601 -9.9617601 -0.038747617 -0.040311904 0.0022122832 -0.078143231 -9.9617601 0 64000 -9.9617602 -9.9617602 0.06209235 0.014775126 0.051693486 0.11980844 -9.9617602 0 64100 -9.9617603 -9.9617603 -0.0010926987 0.0055052198 -0.0034935252 -0.0052897907 -9.9617603 0 64200 -9.9617603 -9.9617603 0.0011785184 0.00010031797 0.0028756541 0.00055958323 -9.9617603 0 64300 -9.9617603 -9.9617603 9.3134628e-06 -5.869701e-06 8.9759092e-06 2.483418e-05 -9.9617603 0 64400 -9.9617603 -9.9617603 4.1108736e-07 2.34825e-08 1.3921243e-07 1.0705671e-06 -9.9617603 0 64435 -9.9617603 -9.9617603 -2.0236574e-08 -4.1239123e-09 -3.665393e-08 -1.9931879e-08 -9.9617603 0 Loop time of 4.38524 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96167689699 -9.96176025447 -9.96176025447 Force two-norm initial, final = 0.0354296 1.56114e-10 Force max component initial, final = 0.0346946 9.6485e-11 Final line search alpha, max atom move = 1 9.6485e-11 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2404 | 4.2404 | 4.2404 | 0.0 | 96.70 Neigh | 0.0063674 | 0.0063674 | 0.0063674 | 0.0 | 0.15 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.03 Other | | 0.1001 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 64435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64435 -9.9643287 -9.9643287 -5.353969 1.4313913 0.022266649 -17.515565 -9.9643287 0 64500 -9.9644775 -9.9644775 0.23502695 1.5180724 -0.56663949 -0.24635208 -9.9644775 0 64600 -9.9644797 -9.9644797 -0.039325184 0.019438014 -0.034193776 -0.10321979 -9.9644797 0 64700 -9.9644799 -9.9644799 -0.011521185 -0.078300203 0.022084376 0.021652271 -9.9644799 0 64800 -9.9644799 -9.9644799 -0.0076800358 -0.054454863 -0.0067936845 0.038208441 -9.9644799 0 64900 -9.9644799 -9.9644799 -0.0012677433 -0.0033482031 0.0071510401 -0.007606067 -9.9644799 0 65000 -9.9644799 -9.9644799 0.00049958041 0.00035712271 0.00033483559 0.00080678292 -9.9644799 0 65100 -9.9644799 -9.9644799 -0.00024358783 -0.00015631123 -0.00035448385 -0.00021996841 -9.9644799 0 65141 -9.9644799 -9.9644799 -6.2759313e-09 -1.3544069e-07 2.3597675e-07 -1.1936385e-07 -9.9644799 0 Loop time of 4.61262 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 = -9.96432867369 -9.96447993148 -9.96447993148 Force two-norm initial, final = 0.0471603 2.85123e-08 Force max component initial, final = 0.0461056 6.04602e-09 Final line search alpha, max atom move = 0.5 3.02301e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4563 | 4.4563 | 4.4563 | 0.0 | 96.61 Neigh | 0.010296 | 0.010296 | 0.010296 | 0.0 | 0.22 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.86 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.03 Other | | 0.1051 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 65141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65141 -9.9677383 -9.9677383 -6.8681532 1.5547832 -0.18819394 -21.971049 -9.9677383 0 65200 -9.9679754 -9.9679754 0.16938938 1.5259984 -0.84756748 -0.17026278 -9.9679754 0 65300 -9.9679806 -9.9679806 -0.032585441 0.064468278 -0.21302296 0.050798358 -9.9679806 0 65400 -9.9679808 -9.9679808 0.056701215 0.082582136 0.027376835 0.060144673 -9.9679808 0 65500 -9.9679808 -9.9679808 0.012466236 -0.01167359 -0.004092708 0.053165007 -9.9679808 0 65600 -9.9679809 -9.9679809 -0.0015269206 -0.00089334282 -0.0040890117 0.00040159273 -9.9679809 0 65700 -9.9679809 -9.9679809 -6.318761e-06 -5.6167575e-05 -4.0503821e-05 7.7715113e-05 -9.9679809 0 65800 -9.9679809 -9.9679809 3.2905395e-05 2.0046673e-05 2.7515467e-05 5.1154044e-05 -9.9679809 0 65900 -9.9679809 -9.9679809 -1.8500912e-06 6.6456421e-06 -1.610839e-05 3.9124738e-06 -9.9679809 0 65929 -9.9679809 -9.9679809 2.4959152e-06 2.1338746e-06 1.2639284e-06 4.0899425e-06 -9.9679809 0 Loop time of 5.19797 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 = -9.96773832583 -9.96798086173 -9.96798086173 Force two-norm initial, final = 0.0591059 1.25967e-08 Force max component initial, final = 0.057818 1.07629e-08 Final line search alpha, max atom move = 1 1.07629e-08 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0217 | 5.0217 | 5.0217 | 0.0 | 96.61 Neigh | 0.012735 | 0.012735 | 0.012735 | 0.0 | 0.24 Comm | 0.044231 | 0.044231 | 0.044231 | 0.0 | 0.85 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.03 Other | | 0.1177 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 65929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65929 -9.9719508 -9.9719508 -8.2991294 1.5095194 -0.095563039 -26.311344 -9.9719508 0 66000 -9.9723018 -9.9723018 0.16095028 0.2478042 0.034186051 0.20086059 -9.9723018 0 66100 -9.9723065 -9.9723065 -0.0032532178 -0.057955341 0.019447795 0.028747892 -9.9723065 0 66200 -9.9723066 -9.9723066 -0.0098162442 -0.0056261844 -0.017613739 -0.0062088093 -9.9723066 0 66300 -9.9723066 -9.9723066 -0.0026878453 0.0020921289 -0.0063982816 -0.0037573832 -9.9723066 0 66400 -9.9723066 -9.9723066 -0.0052420423 -0.0016864933 -0.0084236466 -0.005615987 -9.9723066 0 66500 -9.9723066 -9.9723066 -6.3250594e-05 -1.732484e-05 -0.00011596887 -5.6458075e-05 -9.9723066 0 66600 -9.9723066 -9.9723066 -4.0806754e-05 -4.5987302e-05 -7.5980728e-05 -4.5223197e-07 -9.9723066 0 66636 -9.9723066 -9.9723066 -1.206683e-08 -4.1315447e-08 -2.0070582e-08 2.5185541e-08 -9.9723066 0 Loop time of 4.693 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97195080639 -9.97230658524 -9.97230658524 Force two-norm initial, final = 0.0707204 3.88662e-09 Force max component initial, final = 0.069216 9.39784e-10 Final line search alpha, max atom move = 0.5 4.69892e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5313 | 4.5313 | 4.5313 | 0.0 | 96.55 Neigh | 0.012828 | 0.012828 | 0.012828 | 0.0 | 0.27 Comm | 0.0402 | 0.0402 | 0.0402 | 0.0 | 0.86 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.03 Other | | 0.1071 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 66636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66636 -9.9770102 -9.9770102 -9.6721196 1.3745435 0.054192997 -30.445095 -9.9770102 0 66700 -9.9774882 -9.9774882 -0.057543096 0.012470825 -0.16289734 -0.022202769 -9.9774882 0 66800 -9.9775001 -9.9775001 -0.071888727 -0.087076743 -0.22757583 0.098986395 -9.9775001 0 66900 -9.9775002 -9.9775002 -0.001873071 0.0030484631 -0.0062137644 -0.0024539118 -9.9775002 0 66991 -9.9775002 -9.9775002 -2.3199544e-07 -4.8890746e-06 3.0130677e-06 1.1800206e-06 -9.9775002 0 Loop time of 2.38544 on 1 procs for 355 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 = -9.97701017947 -9.97750015414 -9.97750015414 Force two-norm initial, final = 0.0817891 4.10823e-07 Force max component initial, final = 0.0800573 9.06885e-08 Final line search alpha, max atom move = 0.5 4.53442e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2863 | 2.2863 | 2.2863 | 0.0 | 95.85 Neigh | 0.023334 | 0.023334 | 0.023334 | 0.0 | 0.98 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.88 Output | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.02 Other | | 0.05359 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 66991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66991 -9.9829498 -9.9829498 -11.055677 1.0162734 0.21971451 -34.403018 -9.9829498 0 67000 -9.9833888 -9.9833888 6.9936442 1.2015769 20.358587 -0.57923101 -9.9833888 0 67100 -9.98359 -9.98359 0.028240998 0.097334948 0.12144083 -0.13405278 -9.98359 0 67200 -9.983592 -9.983592 0.18392655 0.02542389 0.15257006 0.37378571 -9.983592 0 67300 -9.9835921 -9.9835921 0.0047747518 0.018847056 0.042265578 -0.046788379 -9.9835921 0 67400 -9.9835921 -9.9835921 -0.010199976 -0.0056928793 -0.012263757 -0.012643292 -9.9835921 0 67500 -9.9835921 -9.9835921 3.5309736e-05 -0.0013411188 0.00056833324 0.00087871474 -9.9835921 0 67600 -9.9835921 -9.9835921 0.00068260616 0.00076467439 0.00058002748 0.00070311662 -9.9835921 0 67691 -9.9835921 -9.9835921 -2.0792384e-05 -0.00047153159 0.00014252651 0.00026662793 -9.9835921 0 Loop time of 4.60991 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98294979611 -9.98359213692 -9.98359213692 Force two-norm initial, final = 0.0923766 1.50863e-06 Force max component initial, final = 0.0904216 1.23857e-06 Final line search alpha, max atom move = 1 1.23857e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4462 | 4.4462 | 4.4462 | 0.0 | 96.45 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.48 Comm | 0.03747 | 0.03747 | 0.03747 | 0.0 | 0.81 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.02 Other | | 0.103 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 67691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67691 -9.9897723 -9.9897723 -12.519387 0.36109091 0.21070977 -38.129962 -9.9897723 0 67700 -9.9903134 -9.9903134 8.3251706 6.6762635 14.362416 3.9368329 -9.9903134 0 67800 -9.9905754 -9.9905754 -0.020774594 0.29796382 0.077217918 -0.43750552 -9.9905754 0 67900 -9.9905765 -9.9905765 -0.086647725 -0.12389951 -0.12056609 -0.015477573 -9.9905765 0 68000 -9.9905766 -9.9905766 -0.012338431 -0.029461173 -0.013898602 0.0063444825 -9.9905766 0 68100 -9.9905766 -9.9905766 0.0033114748 -0.0010790103 0.0041625886 0.0068508461 -9.9905766 0 68200 -9.9905766 -9.9905766 -0.00058658974 -0.0025531112 0.0017232645 -0.00092992253 -9.9905766 0 68300 -9.9905766 -9.9905766 -0.00075527469 -0.00030002757 -0.0011966515 -0.00076914496 -9.9905766 0 68334 -9.9905766 -9.9905766 -0.00031370288 -0.0007024116 0.0001365488 -0.00037524583 -9.9905766 0 Loop time of 4.20476 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 = -9.98977227862 -9.99057656159 -9.99057656159 Force two-norm initial, final = 0.102333 2.131e-06 Force max component initial, final = 0.100163 1.84389e-06 Final line search alpha, max atom move = 1 1.84389e-06 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0382 | 4.0382 | 4.0382 | 0.0 | 96.04 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 0.79 Comm | 0.037375 | 0.037375 | 0.037375 | 0.0 | 0.89 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.02 Other | | 0.09489 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 68334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68334 -9.9974218 -9.9974218 -13.702717 -0.7273363 0.62110415 -41.001919 -9.9974218 0 68400 -9.9983403 -9.9983403 0.20369014 0.58865084 -0.62482888 0.64724846 -9.9983403 0 68500 -9.9983717 -9.9983717 0.19362567 0.13817303 -0.14922571 0.59192969 -9.9983717 0 68600 -9.9983719 -9.9983719 -0.019759178 -0.036349168 -0.0044206592 -0.018507707 -9.9983719 0 68700 -9.9983719 -9.9983719 -0.00019281899 0.004152895 0.0060832735 -0.010814625 -9.9983719 0 68800 -9.9983719 -9.9983719 -0.00024959685 -0.0015555215 -0.00083470744 0.0016414383 -9.9983719 0 68900 -9.9983719 -9.9983719 0.00010117804 2.4120419e-05 -7.6077288e-05 0.00035549098 -9.9983719 0 69000 -9.9983719 -9.9983719 1.8379919e-05 1.4170007e-05 1.3525556e-05 2.7444194e-05 -9.9983719 0 69019 -9.9983719 -9.9983719 -4.0094495e-06 -1.2029191e-05 -8.2794254e-06 8.2802681e-06 -9.9983719 0 Loop time of 4.70482 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99742177457 -9.99837192821 -9.99837192821 Force two-norm initial, final = 0.110066 4.42027e-08 Force max component initial, final = 0.107643 3.15573e-08 Final line search alpha, max atom move = 1 3.15573e-08 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5003 | 4.5003 | 4.5003 | 0.0 | 95.65 Neigh | 0.052939 | 0.052939 | 0.052939 | 0.0 | 1.13 Comm | 0.042726 | 0.042726 | 0.042726 | 0.0 | 0.91 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.03 Other | | 0.1074 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69019 -10.0057 -10.0057 -14.458727 -2.139951 1.2434249 -42.479656 -10.0057 0 69100 -10.00673 -10.00673 0.89708675 1.0224536 0.94250999 0.7262967 -10.00673 0 69200 -10.006744 -10.006744 -0.070266605 0.026729957 -0.025508104 -0.21202167 -10.006744 0 69300 -10.006744 -10.006744 -0.010007765 -0.07214643 -0.01638469 0.058507826 -10.006744 0 69400 -10.006745 -10.006745 -0.1254584 -0.16176315 -0.0074827866 -0.20712925 -10.006745 0 69500 -10.006745 -10.006745 -0.0064695903 -0.014010629 0.00043400157 -0.0058321435 -10.006745 0 69600 -10.006745 -10.006745 -0.00032672765 -0.00052986395 -0.00043409319 -1.6225807e-05 -10.006745 0 69700 -10.006745 -10.006745 -3.6355689e-06 -2.0091669e-06 -6.5665281e-06 -2.3310116e-06 -10.006745 0 69730 -10.006745 -10.006745 1.2847862e-08 1.1643305e-06 5.7238208e-07 -1.698169e-06 -10.006745 0 Loop time of 4.7773 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 = -10.0057003717 -10.0067449429 -10.0067449429 Force two-norm initial, final = 0.114202 1.36739e-08 Force max component initial, final = 0.111453 4.45578e-09 Final line search alpha, max atom move = 0.5 2.22789e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5925 | 4.5925 | 4.5925 | 0.0 | 96.13 Neigh | 0.034715 | 0.034715 | 0.034715 | 0.0 | 0.73 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.86 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.02 Other | | 0.1076 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69730 -10.014203 -10.014203 -14.451789 -3.8876658 2.2964206 -41.764121 -10.014203 0 69800 -10.015205 -10.015205 -0.30848191 -0.29521395 -0.051522441 -0.57870935 -10.015205 0 69900 -10.015222 -10.015222 0.29396129 0.29577703 0.13646989 0.44963696 -10.015222 0 70000 -10.015229 -10.015229 0.34333302 0.44106195 0.16876447 0.42017264 -10.015229 0 70100 -10.015234 -10.015234 -0.04277826 -0.08755877 -0.077267167 0.036491156 -10.015234 0 70200 -10.015234 -10.015234 0.0056677359 0.0060135865 0.0062685326 0.0047210886 -10.015234 0 70300 -10.015234 -10.015234 -0.0017140523 -0.0022276753 -0.00222966 -0.00068482166 -10.015234 0 70400 -10.015234 -10.015234 0.0011437546 0.0026589031 0.0031043336 -0.002331973 -10.015234 0 70455 -10.015234 -10.015234 1.1445218e-06 1.7650057e-06 4.1409784e-05 -3.9741224e-05 -10.015234 0 Loop time of 4.77699 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0142027303 -10.0152340932 -10.0152340932 Force two-norm initial, final = 0.112744 2.52907e-07 Force max component initial, final = 0.109506 1.08511e-07 Final line search alpha, max atom move = 0.5 5.42555e-08 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5972 | 4.5972 | 4.5972 | 0.0 | 96.24 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 0.61 Comm | 0.041432 | 0.041432 | 0.041432 | 0.0 | 0.87 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.03 Other | | 0.1079 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 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 : 70455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70455 -10.022234 -10.022234 -13.404047 -6.0488963 3.772767 -37.936013 -10.022234 0 70500 -10.023061 -10.023061 0.41518761 0.43214907 0.39762128 0.41579248 -10.023061 0 70600 -10.023094 -10.023094 0.17317472 -0.33432992 0.42738339 0.42647068 -10.023094 0 70700 -10.023096 -10.023096 -0.25606911 -0.52135327 -0.066158964 -0.18069508 -10.023096 0 70800 -10.023098 -10.023098 -0.062835029 -0.35812376 0.1160965 0.053522168 -10.023098 0 70900 -10.0231 -10.0231 0.016257375 0.040722698 -0.013257054 0.02130648 -10.0231 0 71000 -10.0231 -10.0231 0.0076064208 0.0067799946 0.0056205592 0.010418709 -10.0231 0 71100 -10.0231 -10.0231 3.7018582e-06 -2.4269964e-05 -5.9613869e-05 9.4989408e-05 -10.0231 0 71164 -10.0231 -10.0231 2.2383415e-07 -1.0074094e-05 -1.9168871e-05 2.9914467e-05 -10.0231 0 Loop time of 4.68568 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0222336683 -10.0230997382 -10.0230997382 Force two-norm initial, final = 0.103569 1.25486e-07 Force max component initial, final = 0.099408 7.83979e-08 Final line search alpha, max atom move = 0.5 3.91989e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5102 | 4.5102 | 4.5102 | 0.0 | 96.25 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 0.59 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 0.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.1056 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 71164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71164 -10.028839 -10.028839 -10.921281 -8.2372624 5.6659464 -30.192528 -10.028839 0 71200 -10.029344 -10.029344 1.0574325 0.45994076 1.5092709 1.2030857 -10.029344 0 71300 -10.029389 -10.029389 0.46362477 -0.20542255 0.77083201 0.82546486 -10.029389 0 71400 -10.02939 -10.02939 0.11050594 0.15598074 0.011505419 0.16403166 -10.02939 0 71500 -10.02939 -10.02939 -0.072164819 -0.0021398046 -0.13512206 -0.079232589 -10.02939 0 71600 -10.02939 -10.02939 0.0069051096 -0.014660258 0.027571091 0.0078044959 -10.02939 0 71700 -10.02939 -10.02939 -0.0039567303 -0.0037689544 -0.00053544808 -0.0075657883 -10.02939 0 71800 -10.02939 -10.02939 4.5100803e-05 4.0413561e-05 9.974632e-05 -4.8574721e-06 -10.02939 0 71875 -10.02939 -10.02939 -2.3084829e-07 -2.9253041e-05 2.2663693e-05 5.8968024e-06 -10.02939 0 Loop time of 4.6963 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 = -10.0288394682 -10.0293901686 -10.0293901686 Force two-norm initial, final = 0.0852227 1.23407e-07 Force max component initial, final = 0.0790743 7.65848e-08 Final line search alpha, max atom move = 0.5 3.82924e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5261 | 4.5261 | 4.5261 | 0.0 | 96.38 Neigh | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.51 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.02 Other | | 0.1055 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71875 -10.03304 -10.03304 -7.2393036 -10.232969 7.8306584 -19.315601 -10.03304 0 71900 -10.03321 -10.03321 -1.863668 1.1304123 -3.5242932 -3.1971231 -10.03321 0 72000 -10.033251 -10.033251 -0.082265677 0.47460704 0.0059173139 -0.72732138 -10.033251 0 72100 -10.033254 -10.033254 0.20003909 0.35062535 0.17747585 0.072016068 -10.033254 0 72200 -10.033254 -10.033254 -0.094594801 0.026352904 -0.12359759 -0.18653972 -10.033254 0 72300 -10.033255 -10.033255 -0.013017751 -0.05083877 0.023115434 -0.011329918 -10.033255 0 72400 -10.033255 -10.033255 3.8508726e-05 0.00016891409 -0.00080893477 0.00075554686 -10.033255 0 72500 -10.033255 -10.033255 3.0829915e-05 0.0010568068 -0.00081528784 -0.0001490292 -10.033255 0 72600 -10.033255 -10.033255 6.7467561e-05 4.3060513e-05 7.2495671e-05 8.6846498e-05 -10.033255 0 72700 -10.033255 -10.033255 -4.6860771e-05 -0.00010812367 -1.8558213e-05 -1.3900434e-05 -10.033255 0 72800 -10.033255 -10.033255 1.1356065e-05 3.1912217e-05 8.0034998e-06 -5.8475228e-06 -10.033255 0 72806 -10.033255 -10.033255 -5.8380541e-06 -1.4425414e-05 -8.6120555e-07 -2.227543e-06 -10.033255 0 Loop time of 6.48646 on 1 procs for 931 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0330396532 -10.0332547593 -10.0332547593 Force two-norm initial, final = 0.0618371 3.9017e-08 Force max component initial, final = 0.0505666 3.77611e-08 Final line search alpha, max atom move = 1 3.77611e-08 Iterations, force evaluations = 931 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9254 | 5.9254 | 5.9254 | 0.0 | 91.35 Neigh | 0.030714 | 0.030714 | 0.030714 | 0.0 | 0.47 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 1.79 Output | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.02 Modify | 0.024595 | 0.024595 | 0.024595 | 0.0 | 0.38 Other | | 0.3883 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 72806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72806 -10.034357 -10.034357 -2.1648547 -10.967185 10.037205 -5.5645847 -10.034357 0 72900 -10.034381 -10.034381 -0.27216405 -0.42711275 -0.37620999 -0.013169412 -10.034381 0 73000 -10.034382 -10.034382 -0.045022737 -0.047348629 -0.033234406 -0.054485176 -10.034382 0 73100 -10.034382 -10.034382 -0.062593149 -0.040981312 -0.03017503 -0.11662311 -10.034382 0 73200 -10.034382 -10.034382 -0.00099894311 -0.0030518519 0.0013786733 -0.0013236508 -10.034382 0 73274 -10.034382 -10.034382 -0.00026223563 6.0127966e-05 -0.00016010217 -0.00068673268 -10.034382 0 Loop time of 3.00599 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0343570217 -10.034381709 -10.034381709 Force two-norm initial, final = 0.0416829 2.22851e-06 Force max component initial, final = 0.0287038 1.79738e-06 Final line search alpha, max atom move = 1 1.79738e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9145 | 2.9145 | 2.9145 | 0.0 | 96.96 Neigh | 0.0033166 | 0.0033166 | 0.0033166 | 0.0 | 0.11 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.02 Other | | 0.06518 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 73274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73274 -10.033157 -10.033157 2.3918404 0.45374247 0.55754925 6.1642295 -10.033157 0 73300 -10.033176 -10.033176 -0.19367289 -0.45243437 0.15845718 -0.28704146 -10.033176 0 73400 -10.033177 -10.033177 0.10312361 0.01693367 0.41635902 -0.12392188 -10.033177 0 73500 -10.033177 -10.033177 0.062741214 -0.012217044 0.11793535 0.082505338 -10.033177 0 73600 -10.033177 -10.033177 -0.011996024 -0.02277054 -0.018690284 0.0054727539 -10.033177 0 73700 -10.033177 -10.033177 0.00069464669 0.000408355 0.0010395655 0.00063601953 -10.033177 0 73800 -10.033177 -10.033177 -3.1343138e-05 3.1309459e-05 -0.00010204299 -2.3295888e-05 -10.033177 0 73804 -10.033177 -10.033177 -0.0002382254 -0.00018987971 -0.00037558751 -0.00014920898 -10.033177 0 Loop time of 4.85608 on 1 procs for 530 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0331565455 -10.033177138 -10.033177138 Force two-norm initial, final = 0.0166672 1.19449e-06 Force max component initial, final = 0.0161321 9.83018e-07 Final line search alpha, max atom move = 1 9.83018e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6926 | 4.6926 | 4.6926 | 0.0 | 96.63 Neigh | 0.007035 | 0.007035 | 0.007035 | 0.0 | 0.14 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.56 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Other | | 0.1286 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 73804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73804 -10.031624 -10.031624 3.293066 -9.6651503 11.219788 8.3245599 -10.031624 0 73900 -10.031664 -10.031664 -0.13555475 -0.39846463 0.02936699 -0.037566622 -10.031664 0 74000 -10.031665 -10.031665 -0.081894359 0.21688544 -0.20989566 -0.25267286 -10.031665 0 74100 -10.031666 -10.031666 -0.022498808 -0.018063246 -0.0024631264 -0.046970052 -10.031666 0 74200 -10.031666 -10.031666 0.0078879752 0.0082055102 0.0049880719 0.010470343 -10.031666 0 74300 -10.031666 -10.031666 -0.0018039658 -0.0041861776 0.00041191016 -0.0016376301 -10.031666 0 74400 -10.031666 -10.031666 0.0012543829 0.0028357712 -0.0014459068 0.0023732842 -10.031666 0 74500 -10.031666 -10.031666 5.4058926e-05 0.00025570049 -2.9249633e-05 -6.4274083e-05 -10.031666 0 74510 -10.031666 -10.031666 1.9982818e-07 3.4228842e-05 3.2220901e-05 -6.5850258e-05 -10.031666 0 Loop time of 7.5482 on 1 procs for 706 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0316241478 -10.0316656478 -10.0316656478 Force two-norm initial, final = 0.0447246 2.36163e-07 Force max component initial, final = 0.029365 1.72342e-07 Final line search alpha, max atom move = 0.5 8.61712e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3347 | 7.3347 | 7.3347 | 0.0 | 97.17 Neigh | 0.002872 | 0.002872 | 0.002872 | 0.0 | 0.04 Comm | 0.051405 | 0.051405 | 0.051405 | 0.0 | 0.68 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.01 Other | | 0.1583 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 74510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74510 -10.028618 -10.028618 6.0167689 -8.6591728 10.822234 15.887245 -10.028618 0 74600 -10.02875 -10.02875 0.0075645557 0.08200742 -0.17055987 0.11124612 -10.02875 0 74700 -10.02875 -10.02875 0.041169871 0.022357249 0.057437326 0.043715037 -10.02875 0 74800 -10.02875 -10.02875 0.026914386 0.025118943 0.13475524 -0.079131025 -10.02875 0 74900 -10.02875 -10.02875 -0.010036322 -0.016809379 0.010466141 -0.023765728 -10.02875 0 75000 -10.02875 -10.02875 -0.0046265993 -0.0098525589 -0.010065873 0.0060386338 -10.02875 0 75100 -10.02875 -10.02875 0.0036867523 0.0034640741 0.0019949201 0.0056012626 -10.02875 0 75200 -10.02875 -10.02875 -7.8079031e-06 -0.00019241885 0.00058003383 -0.00041103869 -10.02875 0 75205 -10.02875 -10.02875 -0.00070854261 -0.00098667843 -0.00090348234 -0.00023546705 -10.02875 0 Loop time of 8.36809 on 1 procs for 695 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0286184055 -10.0287499479 -10.0287499479 Force two-norm initial, final = 0.0559813 3.58823e-06 Force max component initial, final = 0.0415853 2.58376e-06 Final line search alpha, max atom move = 1 2.58376e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1153 | 8.1153 | 8.1153 | 0.0 | 96.98 Neigh | 0.0087059 | 0.0087059 | 0.0087059 | 0.0 | 0.10 Comm | 0.052715 | 0.052715 | 0.052715 | 0.0 | 0.63 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.1903 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 75205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75205 -10.025094 -10.025094 7.1334873 -7.3831838 9.9803136 18.803332 -10.025094 0 75300 -10.025274 -10.025274 0.066092468 0.028609379 0.17502044 -0.0053524171 -10.025274 0 75400 -10.025275 -10.025275 0.059661362 0.036571917 -0.0062652666 0.14867743 -10.025275 0 75500 -10.025275 -10.025275 0.039414441 0.094181105 -0.01631569 0.040377909 -10.025275 0 75600 -10.025275 -10.025275 0.0018263665 -0.00099121193 -0.00089300391 0.0073633153 -10.025275 0 75700 -10.025275 -10.025275 0.0044079391 -0.0073168889 0.016413624 0.0041270825 -10.025275 0 75800 -10.025275 -10.025275 -0.00377397 -0.001547098 -0.007528099 -0.0022467129 -10.025275 0 75900 -10.025275 -10.025275 1.9810021e-05 -6.3285661e-05 0.00010074314 2.1972581e-05 -10.025275 0 75997 -10.025275 -10.025275 2.4981167e-05 -7.6370986e-07 2.4288576e-05 5.1418635e-05 -10.025275 0 Loop time of 8.65484 on 1 procs for 792 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.025093983 -10.0252753741 -10.0252753741 Force two-norm initial, final = 0.0600566 1.53466e-07 Force max component initial, final = 0.0492278 1.34609e-07 Final line search alpha, max atom move = 1 1.34609e-07 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3449 | 8.3449 | 8.3449 | 0.0 | 96.42 Neigh | 0.030675 | 0.030675 | 0.030675 | 0.0 | 0.35 Comm | 0.042083 | 0.042083 | 0.042083 | 0.0 | 0.49 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.2361 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 75997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75997 -10.021693 -10.021693 6.893645 -6.0164177 8.2793995 18.417953 -10.021693 0 76000 -10.021708 -10.021708 3.6070913 2.0328262 1.6846856 7.103762 -10.021708 0 76100 -10.021866 -10.021866 0.022865259 -0.07426567 0.15423776 -0.011376311 -10.021866 0 76200 -10.021866 -10.021866 -0.0012587041 -0.0044169707 -0.014558693 0.015199552 -10.021866 0 76300 -10.021866 -10.021866 -0.0043452831 0.0072932023 -0.012038207 -0.0082908448 -10.021866 0 76400 -10.021866 -10.021866 0.00028855488 0.002811861 -0.0049535245 0.0030073281 -10.021866 0 76500 -10.021866 -10.021866 5.6671911e-05 4.4085298e-05 -0.00016464084 0.00029057128 -10.021866 0 76547 -10.021866 -10.021866 -1.6957914e-06 -7.3411404e-06 1.0103275e-05 -7.8495083e-06 -10.021866 0 Loop time of 4.87136 on 1 procs for 550 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0216934311 -10.0218661582 -10.0218661582 Force two-norm initial, final = 0.0562719 5.08318e-08 Force max component initial, final = 0.0482299 2.64607e-08 Final line search alpha, max atom move = 1 2.64607e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7096 | 4.7096 | 4.7096 | 0.0 | 96.68 Neigh | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.31 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 0.58 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.1175 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 76547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76547 -10.018792 -10.018792 6.1292259 -4.512637 6.7694835 16.130831 -10.018792 0 76600 -10.018918 -10.018918 -0.045304518 0.51300335 -0.41942606 -0.22949084 -10.018918 0 76700 -10.018923 -10.018923 -0.016623716 -0.060863994 0.0052957197 0.0056971272 -10.018923 0 76800 -10.018923 -10.018923 -0.027160175 -0.012429456 -0.012101705 -0.056949365 -10.018923 0 76900 -10.018923 -10.018923 -0.013846913 0.11670157 -0.020459939 -0.13778237 -10.018923 0 77000 -10.018923 -10.018923 -5.6842167e-05 0.00051345829 5.3744031e-05 -0.00073772882 -10.018923 0 77100 -10.018923 -10.018923 0.00021456889 0.00034193867 0.00026897248 3.2795532e-05 -10.018923 0 77200 -10.018923 -10.018923 1.0021175e-05 -6.2371583e-06 1.5241569e-05 2.1059116e-05 -10.018923 0 77252 -10.018923 -10.018923 -7.8415096e-07 -6.4080997e-06 2.8853094e-07 3.7671159e-06 -10.018923 0 Loop time of 7.05037 on 1 procs for 705 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0187923433 -10.0189229786 -10.0189229786 Force two-norm initial, final = 0.048269 2.38904e-08 Force max component initial, final = 0.0422504 1.67893e-08 Final line search alpha, max atom move = 0.5 8.39465e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8007 | 6.8007 | 6.8007 | 0.0 | 96.46 Neigh | 0.0156 | 0.0156 | 0.0156 | 0.0 | 0.22 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.63 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.01 Other | | 0.1183 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 77252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77252 -10.016604 -10.016604 4.6738784 -2.9203472 4.6925251 12.249457 -10.016604 0 77300 -10.016678 -10.016678 0.013339831 -0.024609619 -0.02229674 0.086925853 -10.016678 0 77400 -10.016679 -10.016679 -0.0030462127 0.00094792213 0.00036856447 -0.010455125 -10.016679 0 77500 -10.016679 -10.016679 -0.00073532917 -0.0057630834 -0.0070202275 0.010577323 -10.016679 0 77600 -10.016679 -10.016679 0.00058403436 0.0016672967 0.0020429977 -0.0019581913 -10.016679 0 77700 -10.016679 -10.016679 -1.6764097e-06 4.7990429e-06 1.5243267e-06 -1.1352599e-05 -10.016679 0 77800 -10.016679 -10.016679 4.7433115e-08 4.3420704e-08 6.7411709e-08 3.1466931e-08 -10.016679 0 77811 -10.016679 -10.016679 -3.1592555e-10 -4.8028485e-10 -1.0008522e-09 5.3336038e-10 -10.016679 0 Loop time of 6.34897 on 1 procs for 559 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0166035225 -10.0166792057 -10.0166792057 Force two-norm initial, final = 0.0359403 6.52975e-12 Force max component initial, final = 0.0320909 2.62236e-12 Final line search alpha, max atom move = 1 2.62236e-12 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1794 | 6.1794 | 6.1794 | 0.0 | 97.33 Neigh | 0.0083506 | 0.0083506 | 0.0083506 | 0.0 | 0.13 Comm | 0.029315 | 0.029315 | 0.029315 | 0.0 | 0.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.01 Other | | 0.1311 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 9 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 : 77811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77811 -10.015221 -10.015221 2.8481104 -2.0171044 2.8479397 7.7134958 -10.015221 0 77900 -10.015252 -10.015252 0.021178805 0.028170391 -0.0058202447 0.041186268 -10.015252 0 78000 -10.015252 -10.015252 -0.0025599593 -0.0012076849 -0.0068579876 0.00038579449 -10.015252 0 78100 -10.015252 -10.015252 -0.0014088851 -0.0033850587 -0.0030840741 0.0022424777 -10.015252 0 78137 -10.015252 -10.015252 3.1071052e-05 -0.0001978808 0.0001012129 0.00018988106 -10.015252 0 Loop time of 3.09958 on 1 procs for 326 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0152213654 -10.0152518841 -10.0152518841 Force two-norm initial, final = 0.0226469 1.06862e-06 Force max component initial, final = 0.0202109 5.18556e-07 Final line search alpha, max atom move = 1 5.18556e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9443 | 2.9443 | 2.9443 | 0.0 | 94.99 Neigh | 0.0033653 | 0.0033653 | 0.0033653 | 0.0 | 0.11 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 0.54 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Other | | 0.1346 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 78137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78137 -10.014694 -10.014694 1.0872595 -0.81885017 1.0877987 2.9928299 -10.014694 0 78200 -10.014698 -10.014698 -0.012815707 0.0026259954 -0.038918176 -0.0021549402 -10.014698 0 78300 -10.014698 -10.014698 -0.003978833 -0.003325382 -0.012217235 0.0036061182 -10.014698 0 78400 -10.014698 -10.014698 -0.0025139817 0.0061625819 -0.0032141316 -0.010490395 -10.014698 0 78500 -10.014698 -10.014698 0.0015149093 0.0023116028 -0.0018462014 0.0040793263 -10.014698 0 78600 -10.014698 -10.014698 -0.0008813876 -0.0032135897 -8.8554734e-05 0.00065798163 -10.014698 0 78675 -10.014698 -10.014698 -3.2268181e-05 -0.00015253408 -0.00051275829 0.00056848783 -10.014698 0 Loop time of 5.10629 on 1 procs for 538 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0146937134 -10.0146983971 -10.0146983971 Force two-norm initial, final = 0.00879678 2.09631e-06 Force max component initial, final = 0.0078426 1.48969e-06 Final line search alpha, max atom move = 1 1.48969e-06 Iterations, force evaluations = 538 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9293 | 4.9293 | 4.9293 | 0.0 | 96.53 Neigh | 0.0041168 | 0.0041168 | 0.0041168 | 0.0 | 0.08 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.01 Other | | 0.1295 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 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 : 78675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78675 -10.015036 -10.015036 -0.71053892 0.30207266 -0.65043152 -1.7832579 -10.015036 0 78700 -10.015038 -10.015038 0.061624791 0.047764724 0.19046949 -0.053359836 -10.015038 0 78800 -10.015038 -10.015038 0.0024125921 0.0017602002 0.002462009 0.0030155671 -10.015038 0 78900 -10.015038 -10.015038 0.00037320128 -2.6903291e-05 0.00039952954 0.0007469776 -10.015038 0 79000 -10.015038 -10.015038 4.2961335e-06 1.8080958e-05 -5.2821539e-05 4.7628982e-05 -10.015038 0 79031 -10.015038 -10.015038 -1.5247858e-07 -9.4408308e-07 2.3659126e-07 2.5005609e-07 -10.015038 0 Loop time of 3.20592 on 1 procs for 356 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.015036126 -10.0150377191 -10.0150377191 Force two-norm initial, final = 0.00513734 6.52249e-08 Force max component initial, final = 0.00467314 1.92337e-08 Final line search alpha, max atom move = 0.5 9.61687e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1379 | 3.1379 | 3.1379 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 0.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.05021 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79031 -10.016242 -10.016242 -2.2838625 1.7634608 -2.3173386 -6.2977097 -10.016242 0 79100 -10.016263 -10.016263 -0.024902139 -0.022917609 -0.10385418 0.052065368 -10.016263 0 79200 -10.016263 -10.016263 -0.0028568345 0.055062522 0.026318148 -0.089951173 -10.016263 0 79300 -10.016263 -10.016263 0.06994889 0.093567582 0.033924036 0.08235505 -10.016263 0 79400 -10.016263 -10.016263 -0.036649236 -0.028169225 -0.012637255 -0.069141227 -10.016263 0 79500 -10.016263 -10.016263 0.00014567893 -6.9386054e-05 -0.00060569789 0.0011121207 -10.016263 0 79600 -10.016263 -10.016263 2.1517517e-05 4.3154654e-05 7.6139708e-05 -5.4741809e-05 -10.016263 0 79700 -10.016263 -10.016263 -7.9513857e-05 -9.3886132e-05 -0.00012611451 -1.8540932e-05 -10.016263 0 79740 -10.016263 -10.016263 3.2747127e-08 -4.0668689e-06 -3.076258e-06 7.2413684e-06 -10.016263 0 Loop time of 7.62028 on 1 procs for 709 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0162421817 -10.0162631993 -10.0162631993 Force two-norm initial, final = 0.0185503 3.1402e-08 Force max component initial, final = 0.0165031 1.89763e-08 Final line search alpha, max atom move = 0.5 9.48814e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3262 | 7.3262 | 7.3262 | 0.0 | 96.14 Neigh | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 0.08 Comm | 0.068157 | 0.068157 | 0.068157 | 0.0 | 0.89 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.2188 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79740 -10.018271 -10.018271 -4.0111362 2.5711652 -3.9698698 -10.634704 -10.018271 0 79800 -10.01833 -10.01833 0.0092080936 0.097872509 0.25360962 -0.32385785 -10.01833 0 79900 -10.018331 -10.018331 -0.00182707 -0.0013765059 -0.011765277 0.0076605731 -10.018331 0 80000 -10.018331 -10.018331 0.011005857 0.060554616 -0.036201914 0.0086648696 -10.018331 0 80100 -10.018331 -10.018331 0.00036203754 0.00068827949 0.00047679074 -7.8957614e-05 -10.018331 0 80200 -10.018331 -10.018331 -9.6966997e-06 2.1197742e-05 -7.5804551e-05 2.551671e-05 -10.018331 0 80300 -10.018331 -10.018331 -5.986948e-07 -4.2091421e-07 -6.9305854e-07 -6.8211166e-07 -10.018331 0 80400 -10.018331 -10.018331 -3.7972283e-11 4.3451559e-11 -1.6411887e-11 -1.4095652e-10 -10.018331 0 80405 -10.018331 -10.018331 1.4265939e-11 8.2823573e-11 -1.3598265e-10 9.595689e-11 -10.018331 0 Loop time of 7.26807 on 1 procs for 665 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182710746 -10.0183312239 -10.0183312239 Force two-norm initial, final = 0.0311147 2.35237e-12 Force max component initial, final = 0.0278659 5.12182e-13 Final line search alpha, max atom move = 0.5 2.56091e-13 Iterations, force evaluations = 665 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0943 | 7.0943 | 7.0943 | 0.0 | 97.61 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 0.14 Comm | 0.033883 | 0.033883 | 0.033883 | 0.0 | 0.47 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.1287 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80405 -10.021027 -10.021027 -5.2382539 3.8583703 -5.5306739 -14.042458 -10.021027 0 80500 -10.021136 -10.021136 -0.011452158 0.065471137 0.046099591 -0.1459272 -10.021136 0 80600 -10.021137 -10.021137 -0.00051903075 -0.007965359 -0.00018647017 0.0065947369 -10.021137 0 80700 -10.021137 -10.021137 0.0007018295 0.0010269281 0.00086743053 0.00021112991 -10.021137 0 80740 -10.021137 -10.021137 -0.00058016442 0.00058095455 -0.00037613876 -0.0019453091 -10.021137 0 Loop time of 4.34932 on 1 procs for 335 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0210271764 -10.0211367051 -10.0211367051 Force two-norm initial, final = 0.0416428 5.60028e-06 Force max component initial, final = 0.0367898 5.09668e-06 Final line search alpha, max atom move = 1 5.09668e-06 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.221 | 4.221 | 4.221 | 0.0 | 97.05 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 0.24 Comm | 0.032886 | 0.032886 | 0.032886 | 0.0 | 0.76 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Other | | 0.08463 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 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 : 80740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80740 -10.024334 -10.024334 -6.0428101 5.1071462 -7.0192008 -16.216376 -10.024334 0 80800 -10.024484 -10.024484 -0.078096778 0.46315624 -0.19740764 -0.50003893 -10.024484 0 80900 -10.024488 -10.024488 -0.022724282 0.012289291 -0.028597237 -0.0518649 -10.024488 0 81000 -10.024488 -10.024488 -0.0053673674 -0.0060951672 -0.028697591 0.018690656 -10.024488 0 81100 -10.024488 -10.024488 -0.033319183 -0.061951175 -0.037112365 -0.00089400901 -10.024488 0 81200 -10.024488 -10.024488 0.00028350299 -0.00040206557 0.00018905165 0.0010635229 -10.024488 0 81300 -10.024488 -10.024488 -1.1092594e-05 -3.9461158e-05 -6.6403308e-07 6.8474072e-06 -10.024488 0 81340 -10.024488 -10.024488 -4.5834059e-05 -0.00013692745 0.00010508644 -0.00010566116 -10.024488 0 Loop time of 6.30535 on 1 procs for 600 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0243342626 -10.0244881113 -10.0244881113 Force two-norm initial, final = 0.0491646 5.42395e-07 Force max component initial, final = 0.0424768 3.58543e-07 Final line search alpha, max atom move = 1 3.58543e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0781 | 6.0781 | 6.0781 | 0.0 | 96.40 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 0.22 Comm | 0.054838 | 0.054838 | 0.054838 | 0.0 | 0.87 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.1575 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 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 : 81340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81340 -10.02786 -10.02786 -6.4576866 6.440796 -8.5142858 -17.29957 -10.02786 0 81400 -10.028029 -10.028029 -0.031350838 0.1027845 -0.11437553 -0.082461491 -10.028029 0 81500 -10.028032 -10.028032 0.050211497 0.002995933 0.07690449 0.070734067 -10.028032 0 81600 -10.028032 -10.028032 -0.058340875 -0.053150705 -0.11066836 -0.011203562 -10.028032 0 81700 -10.028032 -10.028032 -0.0085822477 -0.0036447894 0.0055693353 -0.027671289 -10.028032 0 81800 -10.028032 -10.028032 0.014197882 0.010874102 0.026903589 0.0048159544 -10.028032 0 81900 -10.028032 -10.028032 0.00055290824 -0.0014452127 0.00028809117 0.0028158462 -10.028032 0 82000 -10.028032 -10.028032 -0.00044778984 -0.00042981455 -0.00039900864 -0.00051454631 -10.028032 0 82046 -10.028032 -10.028032 -3.3295645e-08 1.4034363e-07 -8.5390813e-07 6.1367756e-07 -10.028032 0 Loop time of 7.36116 on 1 procs for 706 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.027859588 -10.0280320486 -10.0280320486 Force two-norm initial, final = 0.0542299 7.21294e-08 Force max component initial, final = 0.045304 1.31682e-08 Final line search alpha, max atom move = 0.5 6.58411e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1574 | 7.1574 | 7.1574 | 0.0 | 97.23 Neigh | 0.016833 | 0.016833 | 0.016833 | 0.0 | 0.23 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 0.50 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.01 Other | | 0.1492 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82046 -10.031064 -10.031064 -5.9141406 7.7124916 -9.6943063 -15.760607 -10.031064 0 82100 -10.031202 -10.031202 0.021951632 0.41419943 -0.76746651 0.41912198 -10.031202 0 82200 -10.031206 -10.031206 0.16081411 0.23761304 0.21371279 0.031116515 -10.031206 0 82300 -10.031206 -10.031206 -0.025890575 -0.051643228 -0.036572352 0.010543856 -10.031206 0 82400 -10.031206 -10.031206 -0.00080621285 -0.0008608404 -0.00097004859 -0.00058774957 -10.031206 0 82500 -10.031206 -10.031206 0.0041969162 0.00038294915 0.0052445734 0.0069632261 -10.031206 0 82600 -10.031206 -10.031206 0.00018829681 -0.00012174637 -0.00014539487 0.00083203167 -10.031206 0 82700 -10.031206 -10.031206 8.9249325e-06 2.1865338e-05 -3.9530946e-05 4.4440406e-05 -10.031206 0 82800 -10.031206 -10.031206 1.1714494e-05 1.7820805e-05 -2.6581227e-05 4.3903904e-05 -10.031206 0 82900 -10.031206 -10.031206 -6.3055225e-08 -5.3665448e-06 4.6049994e-06 5.723797e-07 -10.031206 0 83000 -10.031206 -10.031206 -1.3367326e-06 -2.4457009e-06 -2.6148172e-07 -1.3030152e-06 -10.031206 0 83100 -10.031206 -10.031206 2.4038661e-08 1.7154479e-07 -1.0456522e-07 5.1364144e-09 -10.031206 0 83104 -10.031206 -10.031206 -7.2826024e-08 -2.3646118e-07 4.3968179e-08 -2.5985074e-08 -10.031206 0 Loop time of 9.3051 on 1 procs for 1058 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0310636447 -10.0312062036 -10.0312062036 Force two-norm initial, final = 0.053304 9.35299e-10 Force max component initial, final = 0.0412644 6.18836e-10 Final line search alpha, max atom move = 1 6.18836e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.996 | 8.996 | 8.996 | 0.0 | 96.68 Neigh | 0.0057039 | 0.0057039 | 0.0057039 | 0.0 | 0.06 Comm | 0.083187 | 0.083187 | 0.083187 | 0.0 | 0.89 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.01 Other | | 0.2187 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83104 -10.033151 -10.033151 -3.6778731 9.1901014 -10.359977 -9.8637439 -10.033151 0 83200 -10.033213 -10.033213 0.013753214 0.026244113 0.012438847 0.002576683 -10.033213 0 83300 -10.033213 -10.033213 0.033022838 0.02439584 0.0024647825 0.072207891 -10.033213 0 83400 -10.033213 -10.033213 0.0013535835 0.001760381 0.003346521 -0.0010461517 -10.033213 0 83500 -10.033213 -10.033213 -0.00028563176 -9.4401782e-05 -0.00087882814 0.00011633463 -10.033213 0 83600 -10.033213 -10.033213 0.00017545584 0.00019282711 0.00076771972 -0.00043417931 -10.033213 0 83700 -10.033213 -10.033213 -3.4439104e-06 -1.3192537e-05 -4.2543917e-05 4.5404723e-05 -10.033213 0 83800 -10.033213 -10.033213 -1.6875789e-05 -4.1445479e-05 6.6077575e-05 -7.5259464e-05 -10.033213 0 83820 -10.033213 -10.033213 1.6106867e-06 3.8922212e-06 -1.6179296e-06 2.5577684e-06 -10.033213 0 Loop time of 6.7504 on 1 procs for 716 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0331512789 -10.0332127418 -10.0332127418 Force two-norm initial, final = 0.044905 7.50994e-08 Force max component initial, final = 0.0271188 1.44027e-08 Final line search alpha, max atom move = 0.5 7.20133e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5717 | 6.5717 | 6.5717 | 0.0 | 97.35 Neigh | 0.0058143 | 0.0058143 | 0.0058143 | 0.0 | 0.09 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 0.54 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.1352 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 83820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83820 -10.033144 -10.033144 0.18347299 10.458864 -10.194918 0.28647377 -10.033144 0 83900 -10.033151 -10.033151 0.00027491357 0.00026294198 0.0002413638 0.00032043493 -10.033151 0 84000 -10.033151 -10.033151 6.1218997e-05 -2.3358118e-05 0.00012663145 8.038366e-05 -10.033151 0 84100 -10.033151 -10.033151 5.8061702e-08 2.1404653e-07 -8.3891287e-08 4.4029863e-08 -10.033151 0 84185 -10.033151 -10.033151 -2.6436694e-09 -3.4061628e-09 -1.9438815e-09 -2.5809637e-09 -10.033151 0 Loop time of 3.52945 on 1 procs for 365 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0331440541 -10.0331511333 -10.0331511333 Force two-norm initial, final = 0.0382354 1.33446e-11 Force max component initial, final = 0.0273743 8.91276e-12 Final line search alpha, max atom move = 1 8.91276e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.444 | 3.444 | 3.444 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 0.53 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.01 Other | | 0.0662 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 84185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84185 -10.030289 -10.030289 5.4856089 10.866731 -9.1328975 14.722993 -10.030289 0 84200 -10.030383 -10.030383 0.34671469 -1.8108068 -2.0051433 4.8560942 -10.030383 0 84300 -10.030404 -10.030404 0.022675519 -0.061136777 0.085728884 0.043434451 -10.030404 0 84400 -10.030404 -10.030404 0.011192892 0.023501547 0.024389081 -0.014311951 -10.030404 0 84500 -10.030404 -10.030404 0.056230505 0.085911426 -0.01997547 0.10275556 -10.030404 0 84600 -10.030404 -10.030404 -0.0099971336 0.010051183 -0.022004904 -0.01803768 -10.030404 0 84700 -10.030404 -10.030404 0.0013692883 -0.0026829603 0.0049437447 0.0018470805 -10.030404 0 84800 -10.030404 -10.030404 0.00033298752 -0.00027708753 0.00075163205 0.00052441805 -10.030404 0 84900 -10.030404 -10.030404 0.00018403549 -0.0014557297 -0.00034803221 0.0023558683 -10.030404 0 85000 -10.030404 -10.030404 -0.0015644875 -0.0021153899 -0.0018694714 -0.00070860121 -10.030404 0 85100 -10.030404 -10.030404 -7.0799885e-05 3.9498539e-05 -5.5028071e-05 -0.00019687012 -10.030404 0 85200 -10.030404 -10.030404 1.021929e-05 2.5111246e-05 1.1801509e-05 -6.2548846e-06 -10.030404 0 85264 -10.030404 -10.030404 1.9184255e-06 1.9734368e-06 1.9837948e-06 1.798045e-06 -10.030404 0 Loop time of 12.1083 on 1 procs for 1079 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.030288967 -10.0304044296 -10.0304044296 Force two-norm initial, final = 0.0542421 1.06813e-08 Force max component initial, final = 0.0385351 5.19445e-09 Final line search alpha, max atom move = 0.5 2.59722e-09 Iterations, force evaluations = 1079 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.666 | 11.666 | 11.666 | 0.0 | 96.34 Neigh | 0.0040002 | 0.0040002 | 0.0040002 | 0.0 | 0.03 Comm | 0.095996 | 0.095996 | 0.095996 | 0.0 | 0.79 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.01 Other | | 0.3412 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 85264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85264 -10.024577 -10.024577 11.043743 10.185312 -7.2320945 30.178013 -10.024577 0 85300 -10.02499 -10.02499 0.25521055 0.35303468 0.37294251 0.039654457 -10.02499 0 85400 -10.02502 -10.02502 0.01559937 0.094704055 0.012878077 -0.060784021 -10.02502 0 85500 -10.025022 -10.025022 -0.0085706383 -0.016082722 -0.0037022831 -0.0059269095 -10.025022 0 85600 -10.025022 -10.025022 -0.0022474037 -0.0011524804 -0.002923328 -0.0026664026 -10.025022 0 85700 -10.025022 -10.025022 0.00030731882 0.0015209768 0.00078522744 -0.0013842478 -10.025022 0 85800 -10.025022 -10.025022 -2.6484318e-06 -2.9890357e-06 -3.4006758e-06 -1.5555841e-06 -10.025022 0 85900 -10.025022 -10.025022 7.6275843e-08 2.325676e-08 5.845823e-08 1.4711254e-07 -10.025022 0 85971 -10.025022 -10.025022 -4.6239374e-11 -3.3160682e-11 1.9351006e-12 -1.0749254e-10 -10.025022 0 Loop time of 8.1712 on 1 procs for 707 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0245766807 -10.0250224204 -10.0250224204 Force two-norm initial, final = 0.0873882 5.93316e-13 Force max component initial, final = 0.0789998 2.81364e-13 Final line search alpha, max atom move = 1 2.81364e-13 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.858 | 7.858 | 7.858 | 0.0 | 96.17 Neigh | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.25 Comm | 0.069271 | 0.069271 | 0.069271 | 0.0 | 0.85 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Other | | 0.2228 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85971 -10.016858 -10.016858 15.299063 8.2703731 -5.2240484 42.850865 -10.016858 0 86000 -10.01764 -10.01764 -0.4828943 -0.48086044 0.10539376 -1.0732162 -10.01764 0 86100 -10.017707 -10.017707 0.024380084 0.24332686 -0.21407706 0.043890453 -10.017707 0 86200 -10.017708 -10.017708 -0.015348006 -0.0035879825 -0.021818706 -0.02063733 -10.017708 0 86300 -10.017708 -10.017708 0.0019613179 0.0029518752 0.00083264835 0.0020994302 -10.017708 0 86400 -10.017708 -10.017708 -0.0011718589 -0.0015155507 -0.0018545738 -0.00014545216 -10.017708 0 86428 -10.017708 -10.017708 0.00078477275 0.00042197191 0.00050546309 0.0014268832 -10.017708 0 Loop time of 5.42373 on 1 procs for 457 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168575788 -10.0177076736 -10.0177076736 Force two-norm initial, final = 0.117918 4.16257e-06 Force max component initial, final = 0.112214 3.73613e-06 Final line search alpha, max atom move = 1 3.73613e-06 Iterations, force evaluations = 457 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2011 | 5.2011 | 5.2011 | 0.0 | 95.89 Neigh | 0.045954 | 0.045954 | 0.045954 | 0.0 | 0.85 Comm | 0.036837 | 0.036837 | 0.036837 | 0.0 | 0.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.01 Other | | 0.1392 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 86428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86428 -10.008288 -10.008288 17.882835 5.9255047 -3.3365895 51.05959 -10.008288 0 86500 -10.009419 -10.009419 0.13712993 0.23934749 -0.0055967812 0.17763907 -10.009419 0 86600 -10.009431 -10.009431 0.084199138 0.13850127 0.12592768 -0.011831543 -10.009431 0 86700 -10.009432 -10.009432 0.063367768 -0.028850536 0.40903196 -0.19007812 -10.009432 0 86800 -10.009434 -10.009434 0.048039369 0.6157441 -0.26229104 -0.20933496 -10.009434 0 86900 -10.009434 -10.009434 -0.0089998415 -0.007544417 -0.011188459 -0.0082666485 -10.009434 0 87000 -10.009434 -10.009434 0.014930433 0.011428171 0.018308819 0.015054309 -10.009434 0 87100 -10.009434 -10.009434 -7.3030828e-05 -0.00010067987 -2.221961e-05 -9.6193008e-05 -10.009434 0 87134 -10.009434 -10.009434 -1.692809e-08 3.3595902e-07 -4.512067e-07 6.446341e-08 -10.009434 0 Loop time of 7.45871 on 1 procs for 706 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0082884279 -10.0094340272 -10.0094340272 Force two-norm initial, final = 0.138251 3.37236e-08 Force max component initial, final = 0.133775 1.00897e-08 Final line search alpha, max atom move = 0.5 5.04486e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2116 | 7.2116 | 7.2116 | 0.0 | 96.69 Neigh | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.62 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.01 Other | | 0.1459 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 87134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87134 -9.9998136 -9.9998136 18.363588 3.3155961 -1.9700195 53.745188 -9.9998136 0 87200 -10.001004 -10.001004 -1.6521843 1.264972 -0.11786195 -6.1036629 -10.001004 0 87300 -10.001037 -10.001037 0.25314249 0.11163589 0.30278333 0.34500826 -10.001037 0 87400 -10.001038 -10.001038 -0.024877399 -0.013662832 0.031634463 -0.092603828 -10.001038 0 87500 -10.001038 -10.001038 0.10917017 0.13320411 0.098080937 0.09622548 -10.001038 0 87600 -10.001038 -10.001038 -0.016160556 -0.020141346 -0.038163526 0.0098232037 -10.001038 0 87700 -10.001038 -10.001038 -0.002259842 0.0025474473 0.0040564941 -0.013383468 -10.001038 0 87800 -10.001038 -10.001038 0.0023818423 0.0021591859 0.0020562427 0.0029300984 -10.001038 0 87817 -10.001038 -10.001038 0.00053544455 -0.00028266274 0.00071209322 0.0011769032 -10.001038 0 Loop time of 7.20071 on 1 procs for 683 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99981361171 -10.0010380061 -10.0010380061 Force two-norm initial, final = 0.144644 4.79433e-06 Force max component initial, final = 0.140894 3.08502e-06 Final line search alpha, max atom move = 1 3.08502e-06 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9432 | 6.9432 | 6.9432 | 0.0 | 96.42 Neigh | 0.087319 | 0.087319 | 0.087319 | 0.0 | 1.21 Comm | 0.047323 | 0.047323 | 0.047323 | 0.0 | 0.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.1219 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87817 -9.991921 -9.991921 17.683747 1.3862409 -1.0109513 52.675951 -9.991921 0 87900 -9.9930592 -9.9930592 -0.82065618 -0.85845471 -0.89426096 -0.70925285 -9.9930592 0 88000 -9.9930702 -9.9930702 -0.08757415 -0.12092535 0.16356949 -0.3053666 -9.9930702 0 88100 -9.9930708 -9.9930708 0.17935912 0.11434901 0.17523999 0.24848836 -9.9930708 0 88200 -9.9930711 -9.9930711 -0.06777567 -0.082652659 0.0032536456 -0.123928 -9.9930711 0 88300 -9.9930711 -9.9930711 -0.024665769 -0.0772167 0.035590582 -0.032371189 -9.9930711 0 88400 -9.9930711 -9.9930711 0.011516243 0.024925344 0.0030370247 0.0065863614 -9.9930711 0 88500 -9.9930711 -9.9930711 0.012573481 0.013526258 0.0038377741 0.020356409 -9.9930711 0 88600 -9.9930711 -9.9930711 -0.0020291721 -0.011019122 0.0061794021 -0.0012477967 -9.9930711 0 88700 -9.9930711 -9.9930711 0.00025052418 -0.00058829529 0.0013705473 -3.0679497e-05 -9.9930711 0 88800 -9.9930711 -9.9930711 6.3674888e-05 6.2877073e-05 8.7551631e-05 4.059596e-05 -9.9930711 0 88900 -9.9930711 -9.9930711 1.2935145e-05 2.395481e-05 7.6203662e-05 -6.1353037e-05 -9.9930711 0 89000 -9.9930711 -9.9930711 -4.6505916e-05 -3.1175865e-05 -1.1339599e-05 -9.7002286e-05 -9.9930711 0 89100 -9.9930711 -9.9930711 -2.310016e-05 -1.4502458e-05 -4.2398149e-05 -1.2399874e-05 -9.9930711 0 89200 -9.9930711 -9.9930711 -4.4488019e-08 1.0793845e-06 -3.7226718e-06 2.5098232e-06 -9.9930711 0 89226 -9.9930711 -9.9930711 1.0976923e-08 1.8585914e-08 2.4518387e-08 -1.0173534e-08 -9.9930711 0 Loop time of 15.9591 on 1 procs for 1409 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99192098232 -9.99307114894 -9.99307114894 Force two-norm initial, final = 0.141458 2.18091e-09 Force max component initial, final = 0.138177 6.21403e-10 Final line search alpha, max atom move = 0.5 3.10701e-10 Iterations, force evaluations = 1409 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.374 | 15.374 | 15.374 | 0.0 | 96.34 Neigh | 0.032217 | 0.032217 | 0.032217 | 0.0 | 0.20 Comm | 0.17619 | 0.17619 | 0.17619 | 0.0 | 1.10 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.01 Other | | 0.3742 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 89226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89226 -9.9848568 -9.9848568 16.156766 -0.22105623 -0.44841769 49.139771 -9.9848568 0 89300 -9.9858352 -9.9858352 -0.051005646 -0.096283906 0.099514139 -0.15624717 -9.9858352 0 89400 -9.9858436 -9.9858436 0.010087577 -0.18986109 0.40815865 -0.18803483 -9.9858436 0 89500 -9.9858446 -9.9858446 0.23306529 0.2449258 0.39256893 0.061701146 -9.9858446 0 89600 -9.9858457 -9.9858457 0.20534876 0.32324438 0.095368802 0.19743309 -9.9858457 0 89700 -9.9858459 -9.9858459 -0.033667746 -0.058690696 -0.022449688 -0.019862854 -9.9858459 0 89800 -9.9858459 -9.9858459 0.0022428961 0.0018514533 0.0055877839 -0.00071054902 -9.9858459 0 89900 -9.9858459 -9.9858459 -0.0029134376 0.0032459077 -0.011842993 -0.00014322774 -9.9858459 0 89967 -9.9858459 -9.9858459 -0.00075756985 -0.0010877257 -0.0010288975 -0.00015608637 -9.9858459 0 Loop time of 8.76086 on 1 procs for 741 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98485676176 -9.98584589701 -9.98584589701 Force two-norm initial, final = 0.131868 4.40249e-06 Force max component initial, final = 0.128983 2.85708e-06 Final line search alpha, max atom move = 1 2.85708e-06 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4616 | 8.4616 | 8.4616 | 0.0 | 96.58 Neigh | 0.023065 | 0.023065 | 0.023065 | 0.0 | 0.26 Comm | 0.091227 | 0.091227 | 0.091227 | 0.0 | 1.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.01 Other | | 0.1839 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 89967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89967 -9.9787063 -9.9787063 14.191843 -1.1781941 -0.15267869 43.9064 -9.9787063 0 90000 -9.9794492 -9.9794492 -4.6453665 -4.8294315 -7.7082561 -1.398412 -9.9794492 0 90100 -9.9794895 -9.9794895 0.35094262 -0.74369047 1.6607366 0.13578171 -9.9794895 0 90200 -9.9794964 -9.9794964 -0.21265855 -0.076424786 -0.5752489 0.013698046 -9.9794964 0 90300 -9.9794977 -9.9794977 -0.081007687 0.0069751495 -0.305863 0.055864789 -9.9794977 0 90400 -9.979498 -9.979498 0.030533555 0.025298197 0.03401617 0.032286299 -9.979498 0 90500 -9.979498 -9.979498 -0.004657062 0.0013273293 -0.011884224 -0.003414291 -9.979498 0 90600 -9.979498 -9.979498 -9.1038194e-05 -5.3165667e-05 -0.0013665221 0.0011465731 -9.979498 0 90700 -9.979498 -9.979498 -0.00015737738 -0.00021836686 -0.00019149421 -6.2271072e-05 -9.979498 0 90800 -9.979498 -9.979498 -2.1279326e-05 -5.1900318e-05 -4.948224e-05 3.7544581e-05 -9.979498 0 90900 -9.979498 -9.979498 3.5645712e-07 5.2784931e-07 -1.490917e-07 6.9061374e-07 -9.979498 0 90977 -9.979498 -9.979498 6.4925711e-09 3.2051594e-09 9.4757812e-10 1.5324976e-08 -9.979498 0 Loop time of 10.6431 on 1 procs for 1010 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97870628109 -9.97949796754 -9.97949796754 Force two-norm initial, final = 0.117869 6.02296e-11 Force max component initial, final = 0.115316 4.02487e-11 Final line search alpha, max atom move = 1 4.02487e-11 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 95.08 Neigh | 0.076063 | 0.076063 | 0.076063 | 0.0 | 0.71 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.99 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.3402 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 90977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90977 -9.9734462 -9.9734462 12.194595 -1.6932776 0.025830201 38.251233 -9.9734462 0 91000 -9.9739882 -9.9739882 -1.0264927 -1.6403933 -0.16052156 -1.2785633 -9.9739882 0 91100 -9.9740486 -9.9740486 0.13274301 0.040039061 0.37070229 -0.012512334 -9.9740486 0 91200 -9.9740498 -9.9740498 -0.0028521056 -0.0045129573 -0.01326564 0.0092222803 -9.9740498 0 91300 -9.9740498 -9.9740498 -0.00090969679 0.0037685343 -0.0020278169 -0.0044698078 -9.9740498 0 91400 -9.9740498 -9.9740498 -0.0015646737 -0.0007428672 -0.0028159703 -0.0011351837 -9.9740498 0 91500 -9.9740498 -9.9740498 -0.00018183212 -0.00014048242 -0.00021720272 -0.00018781121 -9.9740498 0 91600 -9.9740498 -9.9740498 3.70085e-07 1.7390503e-06 -5.866364e-07 -4.2158917e-08 -9.9740498 0 91689 -9.9740498 -9.9740498 4.8584637e-10 5.7495944e-10 9.8045678e-10 -9.7877109e-11 -9.9740498 0 Loop time of 6.75557 on 1 procs for 712 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97344621643 -9.97404983421 -9.97404983421 Force two-norm initial, final = 0.102745 4.17245e-11 Force max component initial, final = 0.100518 7.43011e-12 Final line search alpha, max atom move = 0.5 3.71505e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.552 | 6.552 | 6.552 | 0.0 | 96.99 Neigh | 0.013612 | 0.013612 | 0.013612 | 0.0 | 0.20 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 1.01 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.01 Other | | 0.1207 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91689 -9.9690405 -9.9690405 10.250996 -1.873347 0.19788291 32.428454 -9.9690405 0 91700 -9.9693911 -9.9693911 -0.62026632 0.3033477 -3.7514224 1.5872758 -9.9693911 0 91800 -9.9694764 -9.9694764 0.11818169 0.17819732 0.27662161 -0.10027384 -9.9694764 0 91900 -9.9694779 -9.9694779 0.035373161 0.028616687 0.056567632 0.020935165 -9.9694779 0 92000 -9.9694781 -9.9694781 0.0031742043 0.0099132626 0.0010251731 -0.0014158227 -9.9694781 0 92100 -9.9694781 -9.9694781 -0.0017453914 -0.0013896582 -0.0014499942 -0.0023965218 -9.9694781 0 92200 -9.9694781 -9.9694781 -0.0013106051 -0.0043351372 -0.0037145949 0.0041179169 -9.9694781 0 92300 -9.9694781 -9.9694781 0.00010651878 8.6314668e-05 7.6829736e-05 0.00015641193 -9.9694781 0 92400 -9.9694781 -9.9694781 -3.0666796e-06 -4.0808074e-06 -3.1730621e-06 -1.9461693e-06 -9.9694781 0 92418 -9.9694781 -9.9694781 5.2566463e-07 1.1774476e-06 1.2938992e-06 -8.9435286e-07 -9.9694781 0 Loop time of 7.36818 on 1 procs for 729 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96904053614 -9.96947806605 -9.96947806605 Force two-norm initial, final = 0.0871624 1.13435e-08 Force max component initial, final = 0.0852592 3.40315e-09 Final line search alpha, max atom move = 0.5 1.70158e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1393 | 7.1393 | 7.1393 | 0.0 | 96.89 Neigh | 0.019736 | 0.019736 | 0.019736 | 0.0 | 0.27 Comm | 0.054887 | 0.054887 | 0.054887 | 0.0 | 0.74 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.1532 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 92418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92418 -9.9654429 -9.9654429 8.3218094 -1.8059137 0.12398284 26.647359 -9.9654429 0 92500 -9.9657401 -9.9657401 -1.0445945 -1.1611245 -0.94280906 -1.0298499 -9.9657401 0 92600 -9.9657418 -9.9657418 -0.021057216 0.0025385583 -0.024509066 -0.041201139 -9.9657418 0 92700 -9.9657418 -9.9657418 -0.0021223883 4.1312191e-05 -0.0049800201 -0.001428457 -9.9657418 0 92800 -9.9657418 -9.9657418 -0.00040302269 -0.00083719681 5.0179511e-05 -0.00042205078 -9.9657418 0 92900 -9.9657418 -9.9657418 -2.1362074e-05 3.3626146e-05 -8.0064133e-05 -1.7648235e-05 -9.9657418 0 93000 -9.9657418 -9.9657418 -2.9729266e-06 -5.5663062e-06 1.7041008e-06 -5.0565743e-06 -9.9657418 0 93047 -9.9657418 -9.9657418 2.0181839e-07 -6.5722765e-09 2.0076621e-07 4.1126123e-07 -9.9657418 0 Loop time of 7.15372 on 1 procs for 629 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96544292993 -9.9657418339 -9.9657418339 Force two-norm initial, final = 0.0716669 1.22145e-09 Force max component initial, final = 0.0700901 1.08174e-09 Final line search alpha, max atom move = 1 1.08174e-09 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9128 | 6.9128 | 6.9128 | 0.0 | 96.63 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 0.16 Comm | 0.03133 | 0.03133 | 0.03133 | 0.0 | 0.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.01 Other | | 0.1976 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 93047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93047 -9.9626101 -9.9626101 6.4257085 -1.7688698 0.058526739 20.987469 -9.9626101 0 93100 -9.9627933 -9.9627933 0.11280952 0.16522746 0.11634599 0.056855096 -9.9627933 0 93200 -9.9627981 -9.9627981 0.036525664 0.060318339 0.048948059 0.00031059261 -9.9627981 0 93300 -9.9627982 -9.9627982 -0.0030283441 -0.0063995409 0.017406831 -0.020092322 -9.9627982 0 93400 -9.9627982 -9.9627982 -0.11211458 -0.11425689 -0.22132141 -0.0007654378 -9.9627982 0 93500 -9.9627982 -9.9627982 3.1393442e-05 0.00026370979 0.00037467819 -0.00054420766 -9.9627982 0 93547 -9.9627982 -9.9627982 7.4447559e-05 -0.00013624072 4.5465869e-05 0.00031411752 -9.9627982 0 Loop time of 5.41911 on 1 procs for 500 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96261006845 -9.96279823616 -9.96279823616 Force two-norm initial, final = 0.0565168 1.07128e-06 Force max component initial, final = 0.055223 8.2652e-07 Final line search alpha, max atom move = 1 8.2652e-07 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2929 | 5.2929 | 5.2929 | 0.0 | 97.67 Neigh | 0.023331 | 0.023331 | 0.023331 | 0.0 | 0.43 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 0.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Other | | 0.07601 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 93547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93547 -9.9605013 -9.9605013 4.7911983 -1.3406887 0.10876687 15.605517 -9.9605013 0 93600 -9.9606017 -9.9606017 0.2224042 0.56856209 0.11842492 -0.01977439 -9.9606017 0 93700 -9.9606065 -9.9606065 0.34015971 0.34211795 0.21952676 0.45883443 -9.9606065 0 93800 -9.9606072 -9.9606072 0.025177907 0.049851685 0.10458893 -0.078906892 -9.9606072 0 93900 -9.9606074 -9.9606074 0.014985585 -0.25057736 0.19972169 0.095812423 -9.9606074 0 94000 -9.9606074 -9.9606074 -0.00042208745 -0.0046061308 0.011063449 -0.0077235807 -9.9606074 0 94100 -9.9606074 -9.9606074 -0.0040540652 -0.012743313 -0.0013512733 0.0019323909 -9.9606074 0 94200 -9.9606074 -9.9606074 -0.0012935715 0.0020082037 -0.0048035698 -0.0010853484 -9.9606074 0 94275 -9.9606074 -9.9606074 -2.4031521e-06 -1.4523692e-05 6.5112897e-06 8.0294537e-07 -9.9606074 0 Loop time of 6.84737 on 1 procs for 728 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96050129107 -9.96060740673 -9.96060740673 Force two-norm initial, final = 0.0420318 4.40086e-07 Force max component initial, final = 0.0410737 8.83934e-08 Final line search alpha, max atom move = 0.5 4.41967e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6495 | 6.6495 | 6.6495 | 0.0 | 97.11 Neigh | 0.031569 | 0.031569 | 0.031569 | 0.0 | 0.46 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 0.55 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.01 Other | | 0.1274 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 94275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94275 -9.9590878 -9.9590878 3.243637 -0.82405887 0.092166091 10.462804 -9.9590878 0 94300 -9.9591324 -9.9591324 -0.049721531 -0.017413082 -0.0066479214 -0.12510359 -9.9591324 0 94400 -9.9591355 -9.9591355 0.034272527 0.15252523 0.074357717 -0.12406536 -9.9591355 0 94500 -9.9591357 -9.9591357 0.017288593 -0.019758511 0.065618749 0.0060055407 -9.9591357 0 94600 -9.9591358 -9.9591358 0.010225554 -0.043536593 0.025738522 0.048474732 -9.9591358 0 94700 -9.9591358 -9.9591358 0.021756363 0.031923516 0.037899053 -0.004553481 -9.9591358 0 94800 -9.9591359 -9.9591359 -0.0035684565 -0.0054571861 -0.0083994237 0.0031512402 -9.9591359 0 94900 -9.9591359 -9.9591359 0.0025755854 0.0074830992 0.0030671844 -0.0028235273 -9.9591359 0 95000 -9.9591359 -9.9591359 0.0027355797 0.0020148668 0.0024629211 0.0037289512 -9.9591359 0 95100 -9.9591359 -9.9591359 -4.5796736e-06 -3.1276963e-05 -5.2800046e-05 7.0337988e-05 -9.9591359 0 95142 -9.9591359 -9.9591359 0.00020379876 0.00017775104 0.00024141904 0.0001922262 -9.9591359 0 Loop time of 9.08794 on 1 procs for 867 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95908775651 -9.95913585382 -9.95913585382 Force two-norm initial, final = 0.0281631 9.3958e-07 Force max component initial, final = 0.0275443 6.35644e-07 Final line search alpha, max atom move = 1 6.35644e-07 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8355 | 8.8355 | 8.8355 | 0.0 | 97.22 Neigh | 0.0059433 | 0.0059433 | 0.0059433 | 0.0 | 0.07 Comm | 0.061192 | 0.061192 | 0.061192 | 0.0 | 0.67 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.184 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 95142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95142 -9.9583486 -9.9583486 1.6729528 -0.41843378 0.040111253 5.3971809 -9.9583486 0 95200 -9.9583606 -9.9583606 -0.0087428859 -0.065688837 0.13214392 -0.092683743 -9.9583606 0 95300 -9.9583616 -9.9583616 -0.097976685 0.058733311 -0.31056999 -0.042093377 -9.9583616 0 95400 -9.9583618 -9.9583618 0.054564245 0.12105569 0.03826965 0.0043673933 -9.9583618 0 95500 -9.9583618 -9.9583618 0.0023973247 -0.0052753603 0.007781857 0.0046854774 -9.9583618 0 95600 -9.9583618 -9.9583618 0.00056955932 0.0024750468 -0.0013985214 0.00063215259 -9.9583618 0 95700 -9.9583618 -9.9583618 -0.00026475444 -0.0042664089 -0.00016450434 0.0036366499 -9.9583618 0 95800 -9.9583618 -9.9583618 0.00054978633 2.5569008e-05 0.0017291527 -0.0001053627 -9.9583618 0 95851 -9.9583618 -9.9583618 5.9189952e-08 -1.5833482e-05 1.5793658e-05 2.1739402e-07 -9.9583618 0 Loop time of 7.3502 on 1 procs for 709 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95834856456 -9.95836182149 -9.95836182149 Force two-norm initial, final = 0.0145327 1.67977e-07 Force max component initial, final = 0.0142107 4.16929e-08 Final line search alpha, max atom move = 0.5 2.08464e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0636 | 7.0636 | 7.0636 | 0.0 | 96.10 Neigh | 0.004045 | 0.004045 | 0.004045 | 0.0 | 0.06 Comm | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.2199 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 95851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95851 -9.9582731 -9.9582731 0.15884219 -0.11771665 -0.024335449 0.61857868 -9.9582731 0 95900 -9.9582732 -9.9582732 -0.025976072 -0.050425364 -0.050787511 0.02328466 -9.9582732 0 96000 -9.9582732 -9.9582732 1.3460431e-05 -0.00044637657 0.0008203386 -0.00033358073 -9.9582732 0 96100 -9.9582732 -9.9582732 -1.7591525e-05 -4.7713536e-05 -9.3466059e-05 8.8405022e-05 -9.9582732 0 96189 -9.9582732 -9.9582732 -4.0725221e-05 -3.6651693e-05 -1.1921803e-05 -7.3602168e-05 -9.9582732 0 Loop time of 2.84973 on 1 procs for 338 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95827306642 -9.958273241 -9.958273241 Force two-norm initial, final = 0.00169014 3.32045e-07 Force max component initial, final = 0.00162884 1.93809e-07 Final line search alpha, max atom move = 1 1.93809e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7779 | 2.7779 | 2.7779 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.63 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.01 Other | | 0.05353 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 96189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96189 -9.9588591 -9.9588591 -1.3134371 0.3888028 -0.17719332 -4.1519209 -9.9588591 0 96200 -9.9588653 -9.9588653 0.62935125 1.0699219 0.25983184 0.55829999 -9.9588653 0 96300 -9.9588669 -9.9588669 0.0099751633 -0.035746795 -0.0024658907 0.068138176 -9.9588669 0 96400 -9.9588669 -9.9588669 -0.0004815385 -0.0014317937 0.0033696795 -0.0033825012 -9.9588669 0 96500 -9.9588669 -9.9588669 0.00018874453 0.00053560658 -0.00042055578 0.00045118278 -9.9588669 0 96600 -9.9588669 -9.9588669 -0.00031394143 -0.00038132123 -0.00014007862 -0.00042042445 -9.9588669 0 96700 -9.9588669 -9.9588669 -2.0248064e-05 1.8246615e-05 -0.00010997583 3.0985021e-05 -9.9588669 0 96800 -9.9588669 -9.9588669 -2.3197842e-05 -1.2954742e-05 -1.4949221e-05 -4.1689563e-05 -9.9588669 0 96860 -9.9588669 -9.9588669 -1.1434052e-05 1.5337156e-05 -4.656937e-05 -3.069942e-06 -9.9588669 0 Loop time of 6.11944 on 1 procs for 671 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95885909421 -9.95886691758 -9.95886691758 Force two-norm initial, final = 0.0111924 1.42715e-07 Force max component initial, final = 0.0109329 1.22621e-07 Final line search alpha, max atom move = 1 1.22621e-07 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9169 | 5.9169 | 5.9169 | 0.0 | 96.69 Neigh | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.03 Comm | 0.047855 | 0.047855 | 0.047855 | 0.0 | 0.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.01 Other | | 0.1518 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 96860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96860 -9.960114 -9.960114 -2.5660652 0.83442987 -0.016673336 -8.5159521 -9.960114 0 96900 -9.9601475 -9.9601475 0.29603861 0.80846198 -0.27540703 0.35506088 -9.9601475 0 97000 -9.960149 -9.960149 0.0054090206 0.012695336 -0.0020539014 0.0055856268 -9.960149 0 97100 -9.960149 -9.960149 0.013555573 0.047468522 -0.0094887954 0.0026869925 -9.960149 0 97200 -9.960149 -9.960149 0.00025983586 0.00062657202 0.00028635206 -0.00013341649 -9.960149 0 97300 -9.960149 -9.960149 -1.0128286e-05 -1.4467678e-05 -1.1527634e-05 -4.3895456e-06 -9.960149 0 97400 -9.960149 -9.960149 3.3787422e-08 5.3704613e-08 -3.1226965e-08 7.8884618e-08 -9.960149 0 97412 -9.960149 -9.960149 -2.8073082e-09 -3.1736402e-10 -1.056902e-09 -7.0476585e-09 -9.960149 0 Loop time of 6.83254 on 1 procs for 552 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96011400594 -9.96014900024 -9.96014900024 Force two-norm initial, final = 0.0229729 2.6908e-11 Force max component initial, final = 0.022423 1.85568e-11 Final line search alpha, max atom move = 0.5 9.27841e-12 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6121 | 6.6121 | 6.6121 | 0.0 | 96.77 Neigh | 0.0056553 | 0.0056553 | 0.0056553 | 0.0 | 0.08 Comm | 0.043971 | 0.043971 | 0.043971 | 0.0 | 0.64 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Other | | 0.1699 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 97412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97412 -9.9620563 -9.9620563 -4.09714 0.94686204 -0.09178005 -13.146502 -9.9620563 0 97500 -9.9621401 -9.9621401 8.5181921e-05 -0.00065559935 -0.0066799534 0.0075910985 -9.9621401 0 97600 -9.9621402 -9.9621402 0.0042579158 0.0046636098 0.037246339 -0.029136201 -9.9621402 0 97700 -9.9621402 -9.9621402 0.00079739551 0.0047456591 -0.0061257865 0.0037723139 -9.9621402 0 97800 -9.9621402 -9.9621402 -0.00035951561 -0.0023077849 0.0017894391 -0.00056020111 -9.9621402 0 97900 -9.9621402 -9.9621402 3.8442849e-05 0.0004390857 -0.00041076588 8.7008724e-05 -9.9621402 0 98000 -9.9621402 -9.9621402 4.5468899e-06 -4.1557419e-05 5.5328236e-05 -1.301479e-07 -9.9621402 0 98100 -9.9621402 -9.9621402 -6.1665753e-06 3.2488741e-06 -1.6559833e-05 -5.1887674e-06 -9.9621402 0 98200 -9.9621402 -9.9621402 -3.5340619e-07 -1.1335626e-07 -8.2361817e-07 -1.2324413e-07 -9.9621402 0 98300 -9.9621402 -9.9621402 -8.4892616e-10 -1.5078638e-09 -1.4101359e-10 -8.9790108e-10 -9.9621402 0 98334 -9.9621402 -9.9621402 -5.9947789e-11 -3.9653551e-11 -1.8080356e-10 4.0613742e-11 -9.9621402 0 Loop time of 9.58272 on 1 procs for 922 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96205627712 -9.96214022125 -9.96214022125 Force two-norm initial, final = 0.0353737 6.30358e-13 Force max component initial, final = 0.034611 4.75915e-13 Final line search alpha, max atom move = 1 4.75915e-13 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3086 | 9.3086 | 9.3086 | 0.0 | 97.14 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 0.13 Comm | 0.07961 | 0.07961 | 0.07961 | 0.0 | 0.83 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.01 Other | | 0.1807 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 98334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98334 -9.9647234 -9.9647234 -5.4105833 1.4159541 -0.061530803 -17.586173 -9.9647234 0 98400 -9.9648692 -9.9648692 -0.13101541 -1.2353058 1.1528692 -0.31060971 -9.9648692 0 98500 -9.9648753 -9.9648753 0.030726218 -0.05195297 0.46247391 -0.31834229 -9.9648753 0 98600 -9.9648758 -9.9648758 0.028964548 0.077259328 0.023751672 -0.014117356 -9.9648758 0 98700 -9.9648759 -9.9648759 -0.0015887546 -0.0027616117 -0.0015815247 -0.00042312737 -9.9648759 0 98800 -9.9648759 -9.9648759 -0.003610074 0.0065548527 -0.020930219 0.0035451448 -9.9648759 0 98900 -9.9648759 -9.9648759 -0.0072813403 -0.0095476436 -0.004703749 -0.0075926281 -9.9648759 0 99000 -9.9648759 -9.9648759 -0.00020367944 -0.00056980854 0.00017567135 -0.00021690114 -9.9648759 0 99041 -9.9648759 -9.9648759 0.00050212572 0.00051268655 0.00049384547 0.00049984513 -9.9648759 0 Loop time of 7.45453 on 1 procs for 707 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96472337785 -9.96487589332 -9.96487589332 Force two-norm initial, final = 0.0473459 2.42905e-06 Force max component initial, final = 0.0462897 1.34908e-06 Final line search alpha, max atom move = 1 1.34908e-06 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2488 | 7.2488 | 7.2488 | 0.0 | 97.24 Neigh | 0.023723 | 0.023723 | 0.023723 | 0.0 | 0.32 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.68 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.1303 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 99041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99041 -9.9681465 -9.9681465 -6.889558 1.4765539 -0.11646063 -22.028767 -9.9681465 0 99100 -9.9683859 -9.9683859 1.201457 0.9506742 1.0255042 1.6281925 -9.9683859 0 99200 -9.9683887 -9.9683887 -0.064928242 -0.068221044 0.11550435 -0.24206803 -9.9683887 0 99300 -9.9683893 -9.9683893 0.1431917 0.045803585 -0.12889693 0.51266846 -9.9683893 0 99400 -9.9683901 -9.9683901 0.28467157 0.40270352 0.1481837 0.30312749 -9.9683901 0 99500 -9.9683905 -9.9683905 0.0020642443 0.0029357908 -0.0025870423 0.0058439845 -9.9683905 0 99600 -9.9683905 -9.9683905 0.00022287152 0.00088871801 0.00060755003 -0.00082765346 -9.9683905 0 99700 -9.9683905 -9.9683905 -1.6155807e-05 -2.6177853e-05 -1.1439594e-05 -1.0849973e-05 -9.9683905 0 99747 -9.9683905 -9.9683905 -2.2642057e-11 5.2877704e-09 1.6626717e-09 -7.0183683e-09 -9.9683905 0 Loop time of 7.56491 on 1 procs for 706 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96814651172 -9.96839048401 -9.96839048401 Force two-norm initial, final = 0.0592452 6.0428e-10 Force max component initial, final = 0.0579677 1.04905e-10 Final line search alpha, max atom move = 0.5 5.24523e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2233 | 7.2233 | 7.2233 | 0.0 | 95.48 Neigh | 0.048836 | 0.048836 | 0.048836 | 0.0 | 0.65 Comm | 0.048937 | 0.048937 | 0.048937 | 0.0 | 0.65 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.01 Other | | 0.2428 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 99747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99747 -9.9723743 -9.9723743 -8.3203313 1.6029067 -0.20329306 -26.360608 -9.9723743 0 99800 -9.972718 -9.972718 -0.34743046 -0.82187977 0.15154327 -0.37195487 -9.972718 0 99900 -9.9727312 -9.9727312 0.44753725 0.92254637 0.10031132 0.31975406 -9.9727312 0 100000 -9.9727314 -9.9727314 0.035722208 -0.039994163 0.075584413 0.071576374 -9.9727314 0 100100 -9.9727315 -9.9727315 0.0030449022 0.038239567 0.0061078848 -0.035212745 -9.9727315 0 100200 -9.9727316 -9.9727316 0.013003071 0.0067365572 0.0036568135 0.028615842 -9.9727316 0 100300 -9.9727316 -9.9727316 0.00041719258 0.0023924836 -0.0014054419 0.00026453601 -9.9727316 0 100400 -9.9727316 -9.9727316 5.3419486e-06 5.2690824e-05 1.7685568e-05 -5.4350546e-05 -9.9727316 0 100458 -9.9727316 -9.9727316 3.8830983e-07 -6.379208e-06 -8.3217622e-06 1.58659e-05 -9.9727316 0 Loop time of 6.6309 on 1 procs for 711 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97237430415 -9.97273156325 -9.97273156325 Force two-norm initial, final = 0.0708681 6.47675e-08 Force max component initial, final = 0.0693429 4.1736e-08 Final line search alpha, max atom move = 0.5 2.0868e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3584 | 6.3584 | 6.3584 | 0.0 | 95.89 Neigh | 0.069387 | 0.069387 | 0.069387 | 0.0 | 1.05 Comm | 0.053141 | 0.053141 | 0.053141 | 0.0 | 0.80 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.01 Other | | 0.149 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 100458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100458 -9.9774488 -9.9774488 -9.7846554 1.3828683 -0.16379649 -30.573038 -9.9774488 0 100500 -9.977905 -9.977905 -0.15081419 -0.26013378 -0.41019604 0.21788725 -9.977905 0 100600 -9.9779399 -9.9779399 -0.025655623 0.11709851 -0.17924013 -0.014825254 -9.9779399 0 100700 -9.9779403 -9.9779403 0.029538022 0.22360869 0.087687771 -0.22268239 -9.9779403 0 100800 -9.9779405 -9.9779405 0.029987195 0.0032455799 0.10940828 -0.022692277 -9.9779405 0 100900 -9.9779406 -9.9779406 0.014057856 0.016039291 0.015900965 0.010233312 -9.9779406 0 101000 -9.9779406 -9.9779406 -0.0047958865 0.00052540354 -0.0022669384 -0.012646125 -9.9779406 0 101100 -9.9779406 -9.9779406 -1.857859e-05 -6.2834047e-05 -5.7792499e-05 6.4890776e-05 -9.9779406 0 101164 -9.9779406 -9.9779406 -1.6878914e-08 2.8594448e-08 -4.7884418e-08 -3.1346772e-08 -9.9779406 0 Loop time of 7.08641 on 1 procs for 706 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97744877225 -9.97794061145 -9.97794061145 Force two-norm initial, final = 0.0821257 1.18082e-08 Force max component initial, final = 0.0803908 2.9431e-09 Final line search alpha, max atom move = 0.5 1.47155e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8217 | 6.8217 | 6.8217 | 0.0 | 96.26 Neigh | 0.036495 | 0.036495 | 0.036495 | 0.0 | 0.52 Comm | 0.048598 | 0.048598 | 0.048598 | 0.0 | 0.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.01 Other | | 0.1786 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 101164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101164 -9.9833995 -9.9833995 -11.156431 1.0257987 0.037121869 -34.532215 -9.9833995 0 101200 -9.9839909 -9.9839909 1.5108615 0.43390256 6.1840112 -2.0853293 -9.9839909 0 101300 -9.9840279 -9.9840279 -0.15582054 0.67498376 -0.84053401 -0.30191139 -9.9840279 0 101400 -9.9840417 -9.9840417 0.12005945 0.093422918 0.099794368 0.16696106 -9.9840417 0 101500 -9.9840422 -9.9840422 0.039313957 0.0413628 0.014724399 0.061854671 -9.9840422 0 101600 -9.9840422 -9.9840422 -0.011743312 -0.012387244 -0.0086322331 -0.014210459 -9.9840422 0 101700 -9.9840422 -9.9840422 5.2292943e-05 0.00043142409 0.0011712628 -0.0014458081 -9.9840422 0 101800 -9.9840422 -9.9840422 1.7296803e-05 -2.1775996e-06 7.5601249e-06 4.6507884e-05 -9.9840422 0 101829 -9.9840422 -9.9840422 -9.6159201e-06 -1.603536e-05 -2.3795447e-05 1.0983047e-05 -9.9840422 0 Loop time of 6.09672 on 1 procs for 665 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98339946359 -9.98404224006 -9.98404224006 Force two-norm initial, final = 0.0927084 8.98543e-08 Force max component initial, final = 0.0907578 6.25095e-08 Final line search alpha, max atom move = 1 6.25095e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9155 | 5.9155 | 5.9155 | 0.0 | 97.03 Neigh | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.29 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 0.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Other | | 0.112 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 101829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101829 -9.9902217 -9.9902217 -12.468966 0.38224033 0.25220134 -38.041341 -9.9902217 0 101900 -9.9910145 -9.9910145 0.098885509 -2.328714 1.1625854 1.4627851 -9.9910145 0 102000 -9.9910203 -9.9910203 0.072238013 0.19120861 0.045069386 -0.019563954 -9.9910203 0 102100 -9.991021 -9.991021 0.074738728 0.12099146 0.077789708 0.025435014 -9.991021 0 102200 -9.9910225 -9.9910225 0.31376427 0.37845138 0.43139123 0.13145021 -9.9910225 0 102300 -9.9910229 -9.9910229 0.1397718 0.15491707 0.18790109 0.076497248 -9.9910229 0 102400 -9.991023 -9.991023 0.03917545 0.043551524 0.054025408 0.019949417 -9.991023 0 102500 -9.991023 -9.991023 0.015457846 0.01788911 0.022459575 0.0060248538 -9.991023 0 102600 -9.991023 -9.991023 -0.0071163741 0.0093921219 -0.026932494 -0.0038087502 -9.991023 0 102700 -9.991023 -9.991023 -0.00070720196 -0.00096278221 -0.00013747652 -0.0010213472 -9.991023 0 102800 -9.991023 -9.991023 0.00025778119 -0.00024523767 0.00090965554 0.0001089257 -9.991023 0 102886 -9.991023 -9.991023 -2.8775682e-08 1.3539101e-06 -3.6299763e-07 -1.0772396e-06 -9.991023 0 Loop time of 10.2316 on 1 procs for 1057 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99022167114 -9.99102303044 -9.99102303044 Force two-norm initial, final = 0.102097 8.52295e-08 Force max component initial, final = 0.0999267 1.68272e-08 Final line search alpha, max atom move = 0.5 8.41358e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9192 | 9.9192 | 9.9192 | 0.0 | 96.95 Neigh | 0.017661 | 0.017661 | 0.017661 | 0.0 | 0.17 Comm | 0.078405 | 0.078405 | 0.078405 | 0.0 | 0.77 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.2149 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 102886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102886 -9.9978492 -9.9978492 -13.645665 -0.70734102 0.57241875 -40.802073 -9.9978492 0 102900 -9.998608 -9.998608 -2.4447235 -9.6357421 6.4448918 -4.1433203 -9.998608 0 103000 -9.9987887 -9.9987887 -0.21148389 -0.38829393 0.98042634 -1.2265841 -9.9987887 0 103100 -9.9987909 -9.9987909 -0.0065847435 0.011153324 -0.0039309426 -0.026976612 -9.9987909 0 103200 -9.9987911 -9.9987911 -0.0025328726 0.0038953999 0.012089377 -0.023583394 -9.9987911 0 103300 -9.9987911 -9.9987911 0.0048605623 -0.0099948226 -0.0087131347 0.033289644 -9.9987911 0 103400 -9.9987911 -9.9987911 0.011140312 0.013568071 0.010699227 0.0091536385 -9.9987911 0 103500 -9.9987911 -9.9987911 -5.5231436e-06 0.00040209051 0.00012565021 -0.00054431015 -9.9987911 0 103564 -9.9987911 -9.9987911 6.5455738e-06 1.3565629e-05 1.1172843e-05 -5.1017511e-06 -9.9987911 0 Loop time of 5.74888 on 1 procs for 678 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99784923979 -9.99879110783 -9.99879110783 Force two-norm initial, final = 0.109527 5.71597e-08 Force max component initial, final = 0.107115 3.55867e-08 Final line search alpha, max atom move = 1 3.55867e-08 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5555 | 5.5555 | 5.5555 | 0.0 | 96.64 Neigh | 0.032978 | 0.032978 | 0.032978 | 0.0 | 0.57 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 0.60 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Other | | 0.1251 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 103564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103564 -10.006064 -10.006064 -14.239467 -2.0989488 1.3393682 -41.958819 -10.006064 0 103600 -10.007018 -10.007018 -0.40270731 4.6785084 1.3511751 -7.2378054 -10.007018 0 103700 -10.007086 -10.007086 -0.36434305 -0.21792217 -0.0059098473 -0.86919712 -10.007086 0 103800 -10.007088 -10.007088 -0.10174446 -0.13352331 -0.11058352 -0.061126563 -10.007088 0 103900 -10.007089 -10.007089 -0.067685826 0.0084373909 -0.059851385 -0.15164348 -10.007089 0 104000 -10.007089 -10.007089 0.0098103365 0.014977415 0.00096950512 0.01348409 -10.007089 0 104100 -10.007089 -10.007089 4.2821999e-06 -4.7455729e-05 2.3024798e-05 3.727753e-05 -10.007089 0 104200 -10.007089 -10.007089 -8.3434116e-07 -1.7819368e-07 -2.2258836e-06 -9.894623e-08 -10.007089 0 104270 -10.007089 -10.007089 -5.829469e-10 -4.8459533e-09 2.2634548e-09 8.3365786e-10 -10.007089 0 Loop time of 6.69675 on 1 procs for 706 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0060643065 -10.0070890566 -10.0070890566 Force two-norm initial, final = 0.112824 2.96569e-10 Force max component initial, final = 0.110083 6.1824e-11 Final line search alpha, max atom move = 0.5 3.0912e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4991 | 6.4991 | 6.4991 | 0.0 | 97.05 Neigh | 0.041061 | 0.041061 | 0.041061 | 0.0 | 0.61 Comm | 0.037836 | 0.037836 | 0.037836 | 0.0 | 0.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Other | | 0.1178 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104270 -10.014435 -10.014435 -14.192363 -3.8361105 2.3025547 -41.043532 -10.014435 0 104300 -10.01531 -10.01531 2.2005319 3.3925975 4.0678065 -0.85880826 -10.01531 0 104400 -10.015418 -10.015418 1.5090118 -0.16051629 2.2492025 2.4383493 -10.015418 0 104500 -10.015431 -10.015431 -0.070306412 0.37927465 -0.16313917 -0.42705472 -10.015431 0 104600 -10.015432 -10.015432 -0.041876809 -0.26132829 0.011482189 0.12421567 -10.015432 0 104700 -10.015433 -10.015433 -0.011005287 -0.065951425 -0.024541904 0.057477467 -10.015433 0 104800 -10.015433 -10.015433 0.00096557074 0.060616051 -0.050717306 -0.0070020325 -10.015433 0 104900 -10.015433 -10.015433 -0.009012068 0.018727625 -0.0052780749 -0.040485754 -10.015433 0 105000 -10.015433 -10.015433 0.0061754481 0.0075005293 0.0053847379 0.0056410772 -10.015433 0 105057 -10.015433 -10.015433 0.00010062824 -4.121865e-05 4.1785059e-05 0.00030131831 -10.015433 0 Loop time of 7.93199 on 1 procs for 787 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0144351551 -10.0154328475 -10.0154328475 Force two-norm initial, final = 0.110816 1.46756e-06 Force max component initial, final = 0.107614 7.90121e-07 Final line search alpha, max atom move = 0.5 3.9506e-07 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5892 | 7.5892 | 7.5892 | 0.0 | 95.68 Neigh | 0.14582 | 0.14582 | 0.14582 | 0.0 | 1.84 Comm | 0.062322 | 0.062322 | 0.062322 | 0.0 | 0.79 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.01 Other | | 0.1335 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105057 -10.022245 -10.022245 -13.070138 -5.9694261 3.6876007 -36.92859 -10.022245 0 105100 -10.023024 -10.023024 -1.1109408 -1.9549953 -0.5712218 -0.80660534 -10.023024 0 105200 -10.023057 -10.023057 -0.080331952 -0.063783055 -0.14466191 -0.032550894 -10.023057 0 105300 -10.023057 -10.023057 -0.014740495 -0.022672524 0.023189594 -0.044738555 -10.023057 0 105400 -10.023057 -10.023057 0.065697892 0.026265185 0.099986794 0.070841698 -10.023057 0 105500 -10.023058 -10.023058 -0.041297541 -0.069642383 -0.043639253 -0.010610987 -10.023058 0 105600 -10.023058 -10.023058 -0.0065394557 -0.013488859 -0.0018478331 -0.004281675 -10.023058 0 105700 -10.023058 -10.023058 -0.0035735357 0.0033324235 -0.010507503 -0.0035455273 -10.023058 0 105800 -10.023058 -10.023058 0.00017231194 0.00084912536 0.00081235137 -0.0011445409 -10.023058 0 105900 -10.023058 -10.023058 1.0543548e-05 -2.1371914e-05 1.7979491e-05 3.5023066e-05 -10.023058 0 105960 -10.023058 -10.023058 2.3168601e-09 3.0052901e-06 -8.7992558e-07 -2.1184139e-06 -10.023058 0 Loop time of 9.24027 on 1 procs for 903 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0222452923 -10.0230575169 -10.0230575169 Force two-norm initial, final = 0.100849 1.00788e-08 Force max component initial, final = 0.0967662 7.87048e-09 Final line search alpha, max atom move = 1 7.87048e-09 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9188 | 8.9188 | 8.9188 | 0.0 | 96.52 Neigh | 0.044009 | 0.044009 | 0.044009 | 0.0 | 0.48 Comm | 0.064723 | 0.064723 | 0.064723 | 0.0 | 0.70 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.2114 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 105960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105960 -10.028505 -10.028505 -10.565631 -8.1885084 5.588727 -29.097111 -10.028505 0 106000 -10.028972 -10.028972 -0.14508101 0.074976411 0.17819901 -0.68841846 -10.028972 0 106100 -10.028998 -10.028998 -0.2482722 -0.064291773 -0.47463056 -0.20589427 -10.028998 0 106200 -10.028998 -10.028998 0.028613309 -0.04661722 -0.064650371 0.19710752 -10.028998 0 106300 -10.028998 -10.028998 0.037769169 0.032662756 0.0097295765 0.070915174 -10.028998 0 106400 -10.028998 -10.028998 0.0042697924 0.0089275472 0.0025742282 0.0013076017 -10.028998 0 106500 -10.028998 -10.028998 -4.4826102e-06 -1.2309284e-05 -9.9251842e-07 -1.4602833e-07 -10.028998 0 106512 -10.028998 -10.028998 7.3984018e-07 -3.9051493e-06 3.3236174e-06 2.8010525e-06 -10.028998 0 Loop time of 5.35828 on 1 procs for 552 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0285047353 -10.0289981685 -10.0289981685 Force two-norm initial, final = 0.0823062 2.536e-08 Force max component initial, final = 0.0762057 1.02241e-08 Final line search alpha, max atom move = 1 1.02241e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1414 | 5.1414 | 5.1414 | 0.0 | 95.95 Neigh | 0.03419 | 0.03419 | 0.03419 | 0.0 | 0.64 Comm | 0.067325 | 0.067325 | 0.067325 | 0.0 | 1.26 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.01 Other | | 0.1146 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 106512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106512 -10.032272 -10.032272 -6.5155574 -10.057611 7.8130067 -17.302068 -10.032272 0 106600 -10.032439 -10.032439 0.43531089 0.99539306 0.61553233 -0.30499272 -10.032439 0 106700 -10.032443 -10.032443 0.1359639 0.36774194 0.18612325 -0.1459735 -10.032443 0 106800 -10.032444 -10.032444 0.1132689 0.10109224 -0.0056500176 0.24436447 -10.032444 0 106900 -10.032445 -10.032445 -0.0015761732 -0.0026683018 0.0078739365 -0.0099341542 -10.032445 0 107000 -10.032445 -10.032445 -0.00080323729 0.011333789 -0.0010499371 -0.012693564 -10.032445 0 107100 -10.032445 -10.032445 -0.00010508737 -0.00021731531 0.00045614404 -0.00055409083 -10.032445 0 107200 -10.032445 -10.032445 1.0771082e-05 -1.1401538e-05 2.5277579e-05 1.8437204e-05 -10.032445 0 107218 -10.032445 -10.032445 -3.7106488e-08 -3.7647705e-08 -2.7314263e-08 -4.6357497e-08 -10.032445 0 Loop time of 8.06354 on 1 procs for 706 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0322719934 -10.032445218 -10.032445218 Force two-norm initial, final = 0.0571601 8.62486e-09 Force max component initial, final = 0.0452968 1.8135e-09 Final line search alpha, max atom move = 0.5 9.06749e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8489 | 7.8489 | 7.8489 | 0.0 | 97.34 Neigh | 0.015641 | 0.015641 | 0.015641 | 0.0 | 0.19 Comm | 0.04999 | 0.04999 | 0.04999 | 0.0 | 0.62 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.01 Other | | 0.148 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107218 -10.033157 -10.033157 -1.6821077 -10.807755 9.7054601 -3.9440283 -10.033157 0 107300 -10.033171 -10.033171 -0.036270323 -0.038673489 -0.024517985 -0.045619497 -10.033171 0 107400 -10.033171 -10.033171 -0.020329669 0.00092930465 -0.063114874 0.0011965616 -10.033171 0 107500 -10.033171 -10.033171 -0.0052812565 0.0040364249 -0.0072431054 -0.012637089 -10.033171 0 107600 -10.033171 -10.033171 -0.0010020438 -0.00089108151 -0.0012895912 -0.00082545884 -10.033171 0 107700 -10.033171 -10.033171 0.00058170097 0.00069768767 0.00078814663 0.00025926861 -10.033171 0 107800 -10.033171 -10.033171 1.9183659e-06 -1.3062348e-05 -1.0608881e-05 2.9426326e-05 -10.033171 0 107900 -10.033171 -10.033171 -1.0942783e-07 4.6375665e-07 -3.631806e-09 -7.8840834e-07 -10.033171 0 107924 -10.033171 -10.033171 1.5469342e-09 -1.4830891e-08 1.2191838e-08 7.2798562e-09 -10.033171 0 Loop time of 6.97021 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0331566423 -10.033171207 -10.033171207 Force two-norm initial, final = 0.0394573 8.63554e-10 Force max component initial, final = 0.0282882 2.04687e-10 Final line search alpha, max atom move = 0.5 1.02344e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7869 | 6.7869 | 6.7869 | 0.0 | 97.37 Neigh | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.25 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.54 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.01 Other | | 0.127 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 107924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107924 -10.031203 -10.031203 4.1883897 0.99071958 1.0673774 10.507072 -10.031203 0 108000 -10.031255 -10.031255 0.023614518 0.40176537 0.048205268 -0.37912708 -10.031255 0 108100 -10.031258 -10.031258 0.28943405 0.29223859 0.27221545 0.30384812 -10.031258 0 108200 -10.031258 -10.031258 -0.0069984496 -0.011039304 -0.016243243 0.0062871981 -10.031258 0 108300 -10.031258 -10.031258 0.0046946997 0.0061683242 0.0047939592 0.0031218157 -10.031258 0 108400 -10.031258 -10.031258 -0.00015170419 -0.00027069896 -0.00053417785 0.00034976425 -10.031258 0 108500 -10.031258 -10.031258 -2.2149786e-05 1.2240179e-05 8.2854116e-06 -8.6974949e-05 -10.031258 0 108600 -10.031258 -10.031258 3.1226216e-05 2.4046975e-05 2.8109617e-05 4.1522056e-05 -10.031258 0 108640 -10.031258 -10.031258 3.8102938e-07 6.0327219e-07 -1.106855e-07 6.5050146e-07 -10.031258 0 Loop time of 8.20795 on 1 procs for 716 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.031202846 -10.0312579454 -10.0312579454 Force two-norm initial, final = 0.0284239 1.94759e-08 Force max component initial, final = 0.0274997 4.50091e-09 Final line search alpha, max atom move = 0.5 2.25045e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.954 | 7.954 | 7.954 | 0.0 | 96.91 Neigh | 0.0059931 | 0.0059931 | 0.0059931 | 0.0 | 0.07 Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 0.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.2094 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 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 : 108640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108640 -10.029238 -10.029238 3.7620831 -9.3073367 10.205188 10.388398 -10.029238 0 108700 -10.029299 -10.029299 0.44677033 0.5228164 0.76325087 0.054243719 -10.029299 0 108800 -10.029301 -10.029301 0.23466001 0.14802445 0.10187568 0.45407989 -10.029301 0 108900 -10.029301 -10.029301 -0.0032211578 -0.06350114 0.043175554 0.010662112 -10.029301 0 109000 -10.029301 -10.029301 -0.019653787 -0.019300393 -0.015822097 -0.02383887 -10.029301 0 109100 -10.029301 -10.029301 -0.0037124048 -0.0014884724 -0.0036058916 -0.0060428506 -10.029301 0 109200 -10.029301 -10.029301 -0.00076104522 -0.00099132126 -0.00075712185 -0.00053469254 -10.029301 0 109300 -10.029301 -10.029301 -4.2640063e-06 -9.0360319e-06 -8.0746891e-06 4.3187021e-06 -10.029301 0 109318 -10.029301 -10.029301 -3.6941322e-06 -6.2755861e-06 -1.7398755e-05 1.2591945e-05 -10.029301 0 Loop time of 7.55118 on 1 procs for 678 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0292378306 -10.0293010214 -10.0293010214 Force two-norm initial, final = 0.0456758 5.88248e-08 Force max component initial, final = 0.0271927 4.55393e-08 Final line search alpha, max atom move = 1 4.55393e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3046 | 7.3046 | 7.3046 | 0.0 | 96.73 Neigh | 0.0090783 | 0.0090783 | 0.0090783 | 0.0 | 0.12 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 0.48 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.2005 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48533 ave 48533 max 48533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48533 Ave neighs/atom = 418.388 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 : 109318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109318 -10.025949 -10.025949 6.3209074 -8.1394541 10.066484 17.035693 -10.025949 0 109400 -10.026102 -10.026102 0.12258333 1.1505053 0.22451 -1.0072653 -10.026102 0 109500 -10.026106 -10.026106 -0.01905321 -0.0041649283 0.022955357 -0.075950059 -10.026106 0 109600 -10.026106 -10.026106 0.025342299 0.083895685 0.04159822 -0.049467007 -10.026106 0 109700 -10.026106 -10.026106 0.00058278761 0.0012373064 0.010654061 -0.010143004 -10.026106 0 109800 -10.026106 -10.026106 0.0010445486 0.0031788624 -0.0010414875 0.00099627081 -10.026106 0 109900 -10.026106 -10.026106 -5.6469839e-06 -2.96254e-05 -6.9552429e-06 1.9639691e-05 -10.026106 0 110000 -10.026106 -10.026106 -1.7358644e-06 -5.5857664e-07 -1.3409192e-06 -3.3080975e-06 -10.026106 0 110029 -10.026106 -10.026106 2.3981167e-09 2.0663216e-07 -2.7797066e-07 7.853285e-08 -10.026106 0 Loop time of 5.89559 on 1 procs for 711 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0259486883 -10.0261061897 -10.0261061897 Force two-norm initial, final = 0.0569723 1.28592e-09 Force max component initial, final = 0.0445984 7.27748e-10 Final line search alpha, max atom move = 0.5 3.63874e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6913 | 5.6913 | 5.6913 | 0.0 | 96.54 Neigh | 0.0097153 | 0.0097153 | 0.0097153 | 0.0 | 0.16 Comm | 0.051237 | 0.051237 | 0.051237 | 0.0 | 0.87 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Other | | 0.1423 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 110029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110029 -10.022282 -10.022282 7.185885 -7.0501416 8.9788712 19.628926 -10.022282 0 110100 -10.022478 -10.022478 -0.12635878 0.093502581 0.12958174 -0.60216067 -10.022478 0 110200 -10.022481 -10.022481 0.01584552 0.042316308 0.027736008 -0.022515755 -10.022481 0 110300 -10.022481 -10.022481 0.015379964 0.015419669 0.01757146 0.013148764 -10.022481 0 110400 -10.022481 -10.022481 0.002441509 0.0034845643 0.0018307002 0.0020092626 -10.022481 0 110500 -10.022481 -10.022481 0.0010838738 0.0014852586 0.00090469603 0.0008616669 -10.022481 0 110600 -10.022481 -10.022481 0.00018121499 6.4452015e-05 0.00057917266 -9.9979702e-05 -10.022481 0 110692 -10.022481 -10.022481 -9.8263064e-05 0.00018985969 -0.00025537501 -0.00022927388 -10.022481 0 Loop time of 6.64057 on 1 procs for 663 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.022281662 -10.0224806069 -10.0224806069 Force two-norm initial, final = 0.0606304 1.03186e-06 Force max component initial, final = 0.0513982 6.68784e-07 Final line search alpha, max atom move = 1 6.68784e-07 Iterations, force evaluations = 663 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3809 | 6.3809 | 6.3809 | 0.0 | 96.09 Neigh | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.40 Comm | 0.067126 | 0.067126 | 0.067126 | 0.0 | 1.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.165 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 110692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110692 -10.018827 -10.018827 6.9956825 -5.5874816 7.5993822 18.975147 -10.018827 0 110700 -10.018952 -10.018952 -0.76854186 -0.47142413 -0.9339156 -0.90028586 -10.018952 0 110800 -10.019008 -10.019008 -0.18299871 -0.42878639 -0.34216783 0.22195808 -10.019008 0 110900 -10.019009 -10.019009 0.036689738 0.10979653 0.014707328 -0.014434638 -10.019009 0 111000 -10.019009 -10.019009 -0.026853359 -0.039325066 -0.0085293649 -0.032705647 -10.019009 0 111100 -10.019009 -10.019009 0.012171294 0.01554233 0.016434512 0.0045370412 -10.019009 0 111200 -10.019009 -10.019009 -0.0011375612 0.00028587961 0.00080328055 -0.0045018439 -10.019009 0 111300 -10.019009 -10.019009 0.00059086078 0.00062202759 0.00057338567 0.00057716907 -10.019009 0 111400 -10.019009 -10.019009 0.0032181791 0.0028792805 0.0030765175 0.0036987393 -10.019009 0 111500 -10.019009 -10.019009 -0.00013681638 -0.00013459032 -0.00017078295 -0.00010507586 -10.019009 0 111600 -10.019009 -10.019009 1.8674055e-05 1.5165597e-05 2.4568479e-05 1.628809e-05 -10.019009 0 111691 -10.019009 -10.019009 9.0173867e-10 5.8631321e-09 1.2059353e-09 -4.3638514e-09 -10.019009 0 Loop time of 10.8719 on 1 procs for 999 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0188272782 -10.0190089511 -10.0190089511 Force two-norm initial, final = 0.0566525 4.82753e-11 Force max component initial, final = 0.0496983 1.53617e-11 Final line search alpha, max atom move = 1 1.53617e-11 Iterations, force evaluations = 999 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 96.77 Neigh | 0.050154 | 0.050154 | 0.050154 | 0.0 | 0.46 Comm | 0.076381 | 0.076381 | 0.076381 | 0.0 | 0.70 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.01 Other | | 0.2232 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 111691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111691 -10.015917 -10.015917 5.96913 -4.1629829 5.8676912 16.202682 -10.015917 0 111700 -10.016009 -10.016009 0.55226969 3.3679678 -2.4727641 0.76160537 -10.016009 0 111800 -10.016046 -10.016046 -0.20753501 -0.38786035 -0.2667161 0.03197141 -10.016046 0 111900 -10.016048 -10.016048 0.095062273 0.23742547 0.05324675 -0.0054853954 -10.016048 0 112000 -10.016049 -10.016049 -0.096776567 -0.068352095 -0.25791275 0.035935141 -10.016049 0 112100 -10.016049 -10.016049 -0.00029325964 0.002901478 -0.00064490483 -0.0031363521 -10.016049 0 112200 -10.016049 -10.016049 -0.0095393257 -0.0048226128 -0.010093266 -0.013702098 -10.016049 0 112300 -10.016049 -10.016049 -0.00013078047 -0.00030303895 -9.7764947e-05 8.4624756e-06 -10.016049 0 112400 -10.016049 -10.016049 6.4700636e-08 8.5526509e-08 2.6854352e-06 -2.5768598e-06 -10.016049 0 112402 -10.016049 -10.016049 -1.557682e-08 4.5134801e-07 -2.1772638e-06 1.6791854e-06 -10.016049 0 Loop time of 8.8886 on 1 procs for 711 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0159170502 -10.0160490688 -10.0160490688 Force two-norm initial, final = 0.0474351 1.11052e-08 Force max component initial, final = 0.0424469 5.7048e-09 Final line search alpha, max atom move = 0.5 2.8524e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.596 | 8.596 | 8.596 | 0.0 | 96.71 Neigh | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 0.09 Comm | 0.036493 | 0.036493 | 0.036493 | 0.0 | 0.41 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.247 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112402 -10.013734 -10.013734 4.7628431 -2.8224448 4.5585147 12.552459 -10.013734 0 112500 -10.01381 -10.01381 -0.038673344 0.047074531 0.10025763 -0.26335219 -10.01381 0 112600 -10.013811 -10.013811 0.073105161 0.036164679 0.068942454 0.11420835 -10.013811 0 112700 -10.013811 -10.013811 -0.068360509 -0.0059927685 -0.11781667 -0.081272085 -10.013811 0 112800 -10.013811 -10.013811 0.04995095 0.012522366 0.045623741 0.091706743 -10.013811 0 112900 -10.013811 -10.013811 -1.0704865e-05 -0.00020301257 0.00034696039 -0.00017606242 -10.013811 0 113000 -10.013811 -10.013811 2.1703885e-07 2.6774749e-06 1.017078e-05 -1.2197138e-05 -10.013811 0 113100 -10.013811 -10.013811 6.0390326e-08 5.1336034e-06 -3.1298088e-06 -1.8226236e-06 -10.013811 0 113113 -10.013811 -10.013811 -2.8835666e-09 -1.1794677e-07 5.9295644e-07 -4.8366037e-07 -10.013811 0 Loop time of 6.51853 on 1 procs for 711 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0137336425 -10.0138109578 -10.0138109578 Force two-norm initial, final = 0.0365008 2.60115e-09 Force max component initial, final = 0.032891 1.55392e-09 Final line search alpha, max atom move = 0.5 7.76962e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.349 | 6.349 | 6.349 | 0.0 | 97.40 Neigh | 0.0077329 | 0.0077329 | 0.0077329 | 0.0 | 0.12 Comm | 0.035024 | 0.035024 | 0.035024 | 0.0 | 0.54 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.01 Other | | 0.1258 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113113 -10.012367 -10.012367 2.8221181 -1.9042716 2.6066498 7.763976 -10.012367 0 113200 -10.012397 -10.012397 0.022675575 0.033227001 0.017625193 0.017174532 -10.012397 0 113300 -10.012397 -10.012397 0.006251711 0.0035482458 0.0093184487 0.0058884384 -10.012397 0 113400 -10.012397 -10.012397 -0.0056957219 -0.013912791 0.010535729 -0.013710104 -10.012397 0 113500 -10.012397 -10.012397 -9.6100324e-06 -3.6761236e-05 -6.2861692e-06 1.4217308e-05 -10.012397 0 113525 -10.012397 -10.012397 -1.9557615e-06 -1.8723176e-05 2.6468542e-05 -1.3612651e-05 -10.012397 0 Loop time of 3.96825 on 1 procs for 412 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0123668526 -10.0123973729 -10.0123973729 Force two-norm initial, final = 0.0225028 4.2815e-07 Force max component initial, final = 0.0203472 9.22486e-08 Final line search alpha, max atom move = 0.5 4.61243e-08 Iterations, force evaluations = 412 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8429 | 3.8429 | 3.8429 | 0.0 | 96.84 Neigh | 0.0060408 | 0.0060408 | 0.0060408 | 0.0 | 0.15 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 0.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.01 Other | | 0.08209 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 113525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113525 -10.011852 -10.011852 0.9980396 -0.89118877 0.95272482 2.9325827 -10.011852 0 113600 -10.011856 -10.011856 0.010389559 0.0060914183 0.012591984 0.012485275 -10.011856 0 113700 -10.011856 -10.011856 -4.8382714e-05 -5.3960587e-05 0.00022686982 -0.00031805738 -10.011856 0 113800 -10.011856 -10.011856 1.4086631e-07 2.9589811e-06 -9.5480196e-06 7.0116374e-06 -10.011856 0 113898 -10.011856 -10.011856 -3.4344325e-09 2.5929839e-08 -3.3440751e-08 -2.7923854e-09 -10.011856 0 Loop time of 3.24655 on 1 procs for 373 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0118515856 -10.0118560921 -10.0118560921 Force two-norm initial, final = 0.00859166 5.01918e-10 Force max component initial, final = 0.00768624 1.10379e-10 Final line search alpha, max atom move = 0.5 5.51896e-11 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1315 | 3.1315 | 3.1315 | 0.0 | 96.46 Neigh | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.05 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.57 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Other | | 0.09444 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 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 : 113898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113898 -10.012203 -10.012203 -0.63048117 0.50340477 -0.58649962 -1.8083486 -10.012203 0 113900 -10.012203 -10.012203 -0.13106917 -0.21580593 -0.18956982 0.012168248 -10.012203 0 114000 -10.012204 -10.012204 -0.0013399745 -0.0019563145 -0.0011564925 -0.0009071163 -10.012204 0 114100 -10.012204 -10.012204 0.00056859605 0.0013880877 0.00091312214 -0.00059542168 -10.012204 0 114200 -10.012204 -10.012204 4.4511411e-06 7.7901435e-06 -1.3649529e-05 1.9212809e-05 -10.012204 0 114238 -10.012204 -10.012204 -5.3882263e-06 -5.8434037e-06 -1.313808e-06 -9.0074671e-06 -10.012204 0 Loop time of 3.4327 on 1 procs for 340 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0122025196 -10.0122041789 -10.0122041789 Force two-norm initial, final = 0.00525798 2.972e-08 Force max component initial, final = 0.00473982 2.36094e-08 Final line search alpha, max atom move = 1 2.36094e-08 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3397 | 3.3397 | 3.3397 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029487 | 0.029487 | 0.029487 | 0.0 | 0.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Other | | 0.06293 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 114238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114238 -10.013412 -10.013412 -2.325826 1.6061258 -2.1581438 -6.4254599 -10.013412 0 114300 -10.013433 -10.013433 0.10502679 -0.053702464 0.34127024 0.027512584 -10.013433 0 114400 -10.013434 -10.013434 -0.0049567665 -0.00032181796 -0.0080633531 -0.0064851286 -10.013434 0 114500 -10.013434 -10.013434 -0.00048927303 -0.0043846518 0.0098839794 -0.0069671467 -10.013434 0 114600 -10.013434 -10.013434 0.0060512822 0.0047448086 0.0078730745 0.0055359635 -10.013434 0 114700 -10.013434 -10.013434 -0.00034935242 -0.000523991 -0.00067029998 0.00014623373 -10.013434 0 114800 -10.013434 -10.013434 0.00012014573 -5.6194937e-05 -6.6234203e-05 0.00048286632 -10.013434 0 114900 -10.013434 -10.013434 0.00023055535 0.00022230017 0.00027553248 0.00019383341 -10.013434 0 114944 -10.013434 -10.013434 -1.7671173e-07 -9.071941e-06 9.9499425e-06 -1.4081367e-06 -10.013434 0 Loop time of 7.1479 on 1 procs for 706 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0134120493 -10.0134336783 -10.0134336783 Force two-norm initial, final = 0.0186352 1.27234e-07 Force max component initial, final = 0.0168412 3.08172e-08 Final line search alpha, max atom move = 0.5 1.54086e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9307 | 6.9307 | 6.9307 | 0.0 | 96.96 Neigh | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 0.07 Comm | 0.060351 | 0.060351 | 0.060351 | 0.0 | 0.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.01 Other | | 0.1508 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 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 : 114944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114944 -10.015448 -10.015448 -4.0257139 2.436009 -3.6796432 -10.833507 -10.015448 0 115000 -10.015509 -10.015509 0.0096729794 0.056444314 0.028789185 -0.056214561 -10.015509 0 115100 -10.01551 -10.01551 0.011204274 -0.043861305 0.045079455 0.032394672 -10.01551 0 115200 -10.01551 -10.01551 -0.0086018421 0.015838892 -0.051023461 0.0093790425 -10.01551 0 115300 -10.01551 -10.01551 -0.00052087925 0.0053224868 0.0053882322 -0.012273357 -10.01551 0 115400 -10.01551 -10.01551 0.0025883883 0.0020639095 0.0025538746 0.0031473807 -10.01551 0 115500 -10.01551 -10.01551 -0.00066292303 -0.00076940038 -0.00052850545 -0.00069086327 -10.01551 0 115600 -10.01551 -10.01551 0.00065762359 0.00067501717 0.00082616438 0.00047168921 -10.01551 0 115653 -10.01551 -10.01551 1.714245e-07 -9.5316245e-06 -9.5896801e-06 1.9635578e-05 -10.01551 0 Loop time of 7.70424 on 1 procs for 709 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0154483547 -10.0155100811 -10.0155100811 Force two-norm initial, final = 0.0312872 2.28203e-07 Force max component initial, final = 0.0283923 5.14617e-08 Final line search alpha, max atom move = 0.5 2.57309e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4521 | 7.4521 | 7.4521 | 0.0 | 96.73 Neigh | 0.010745 | 0.010745 | 0.010745 | 0.0 | 0.14 Comm | 0.066298 | 0.066298 | 0.066298 | 0.0 | 0.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.01 Other | | 0.174 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 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 : 115653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115653 -10.018224 -10.018224 -5.2755721 3.6482891 -5.1182751 -14.35673 -10.018224 0 115700 -10.018332 -10.018332 -0.045720608 0.37722762 -0.26258167 -0.25180777 -10.018332 0 115800 -10.018336 -10.018336 -0.070541084 -0.068863487 -0.12814987 -0.014609893 -10.018336 0 115900 -10.018336 -10.018336 -0.0094672731 -0.0023062609 -0.0090506654 -0.017044893 -10.018336 0 116000 -10.018336 -10.018336 0.0041853912 0.0061587734 -0.029418077 0.035815477 -10.018336 0 116100 -10.018336 -10.018336 0.00021111168 4.4738652e-06 0.00040541182 0.00022344934 -10.018336 0 116200 -10.018336 -10.018336 4.7484686e-06 2.2062725e-05 -2.3060163e-06 -5.5113025e-06 -10.018336 0 116300 -10.018336 -10.018336 3.3827011e-07 6.6712528e-07 -2.9438387e-07 6.4206892e-07 -10.018336 0 116359 -10.018336 -10.018336 -2.7535602e-12 -1.4964972e-09 1.90006e-09 -4.1182354e-10 -10.018336 0 Loop time of 7.01185 on 1 procs for 706 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182238979 -10.0183364796 -10.0183364796 Force two-norm initial, final = 0.0419205 2.01927e-11 Force max component initial, final = 0.0376204 4.97814e-12 Final line search alpha, max atom move = 0.5 2.48907e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7458 | 6.7458 | 6.7458 | 0.0 | 96.21 Neigh | 0.0092497 | 0.0092497 | 0.0092497 | 0.0 | 0.13 Comm | 0.064724 | 0.064724 | 0.064724 | 0.0 | 0.92 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.01 Other | | 0.1911 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 116359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116359 -10.021578 -10.021578 -6.357684 4.6988374 -6.6102243 -17.161665 -10.021578 0 116400 -10.021722 -10.021722 -0.46578135 -0.019975965 -0.70410307 -0.67326503 -10.021722 0 116500 -10.021732 -10.021732 -0.20417859 -0.14863394 -0.38791983 -0.075982003 -10.021732 0 116600 -10.021736 -10.021736 -0.17089799 -0.21137484 -0.14854067 -0.15277844 -10.021736 0 116700 -10.021739 -10.021739 0.021274728 -0.075915126 -0.084606641 0.22434595 -10.021739 0 116800 -10.02174 -10.02174 -0.00099343581 -0.0066908223 -0.006535835 0.01024635 -10.02174 0 116900 -10.02174 -10.02174 0.0012487828 0.0039152601 0.0022704745 -0.0024393862 -10.02174 0 117000 -10.02174 -10.02174 -0.00069689315 -0.0020614212 -0.0014956806 0.0014664223 -10.02174 0 117059 -10.02174 -10.02174 -0.00023459781 -0.0012367149 -0.0010219245 0.0015548459 -10.02174 0 Loop time of 6.46558 on 1 procs for 700 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0215775854 -10.0217402273 -10.0217402273 Force two-norm initial, final = 0.0507341 5.99281e-06 Force max component initial, final = 0.0449616 4.0737e-06 Final line search alpha, max atom move = 1 4.0737e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2849 | 6.2849 | 6.2849 | 0.0 | 97.21 Neigh | 0.010977 | 0.010977 | 0.010977 | 0.0 | 0.17 Comm | 0.051903 | 0.051903 | 0.051903 | 0.0 | 0.80 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.01 Other | | 0.1168 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 117059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117059 -10.025217 -10.025217 -6.6582358 6.0245582 -7.8918052 -18.10746 -10.025217 0 117100 -10.025393 -10.025393 0.14511167 -0.076945767 -0.1913028 0.70358357 -10.025393 0 117200 -10.025401 -10.025401 -0.094181724 -0.076616641 0.075342287 -0.28127082 -10.025401 0 117300 -10.025402 -10.025402 -0.0014937449 -0.091152068 -0.0035174111 0.090188244 -10.025402 0 117400 -10.025403 -10.025403 0.025041804 -0.072585527 0.024371336 0.1233396 -10.025403 0 117500 -10.025404 -10.025404 0.020650735 0.010871175 0.027328133 0.023752898 -10.025404 0 117600 -10.025404 -10.025404 -0.0015861379 -0.0033650232 -0.0013544808 -3.890979e-05 -10.025404 0 117700 -10.025404 -10.025404 -6.4878754e-05 0.00026505001 -6.896934e-05 -0.00039071693 -10.025404 0 117765 -10.025404 -10.025404 -3.2188601e-09 2.0347688e-08 -4.4157814e-08 1.4153546e-08 -10.025404 0 Loop time of 6.30587 on 1 procs for 706 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0252166569 -10.0254035153 -10.0254035153 Force two-norm initial, final = 0.0551489 8.27041e-09 Force max component initial, final = 0.0474284 1.63954e-09 Final line search alpha, max atom move = 0.5 8.19771e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1336 | 6.1336 | 6.1336 | 0.0 | 97.27 Neigh | 0.015531 | 0.015531 | 0.015531 | 0.0 | 0.25 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 0.58 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.1189 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 15 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 : 117765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117765 -10.028638 -10.028638 -6.2941136 7.1698501 -9.0130719 -17.039119 -10.028638 0 117800 -10.028792 -10.028792 -0.080877481 0.012741971 -0.020811191 -0.23456322 -10.028792 0 117900 -10.028802 -10.028802 0.1815455 0.1748547 0.28964533 0.08013647 -10.028802 0 118000 -10.028802 -10.028802 -0.014277278 -0.06644938 0.029611574 -0.0059940292 -10.028802 0 118100 -10.028802 -10.028802 0.0069346762 0.041741076 -0.016060561 -0.0048764868 -10.028802 0 118200 -10.028802 -10.028802 0.00044870912 -0.0014475159 -0.00089448418 0.0036881274 -10.028802 0 118300 -10.028802 -10.028802 0.00069727729 0.000422313 0.00052045446 0.0011490644 -10.028802 0 118336 -10.028802 -10.028802 0.00027333124 0.00026118388 0.00023504311 0.00032376672 -10.028802 0 Loop time of 5.30519 on 1 procs for 571 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0286380705 -10.0288022827 -10.0288022827 Force two-norm initial, final = 0.0547799 1.26492e-06 Force max component initial, final = 0.0446194 8.47881e-07 Final line search alpha, max atom move = 1 8.47881e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.148 | 5.148 | 5.148 | 0.0 | 97.04 Neigh | 0.032442 | 0.032442 | 0.032442 | 0.0 | 0.61 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 0.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.09356 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 118336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118336 -10.031089 -10.031089 -4.4070566 8.531799 -9.6693487 -12.08362 -10.031089 0 118400 -10.031171 -10.031171 0.18889469 0.36293407 0.076701718 0.12704829 -10.031171 0 118500 -10.031173 -10.031173 -0.030689548 0.20663321 -0.19012884 -0.10857302 -10.031173 0 118600 -10.031174 -10.031174 0.012697802 -0.054442378 0.011171845 0.08136394 -10.031174 0 118700 -10.031174 -10.031174 0.0005242548 0.0013938804 0.00090457904 -0.00072569509 -10.031174 0 118800 -10.031174 -10.031174 -0.00083521442 -0.00044247547 -0.0012235119 -0.00083965587 -10.031174 0 118900 -10.031174 -10.031174 1.4116207e-05 -4.2548435e-05 5.2071165e-05 3.2825891e-05 -10.031174 0 119000 -10.031174 -10.031174 2.4987616e-05 1.4507059e-05 3.6342058e-05 2.4113733e-05 -10.031174 0 119042 -10.031174 -10.031174 -1.1254958e-08 8.839415e-08 1.2283364e-08 -1.3444239e-07 -10.031174 0 Loop time of 6.15844 on 1 procs for 706 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0310885748 -10.0311736793 -10.0311736793 Force two-norm initial, final = 0.0468085 9.457e-09 Force max component initial, final = 0.0316357 1.84617e-09 Final line search alpha, max atom move = 0.5 9.23084e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9049 | 5.9049 | 5.9049 | 0.0 | 95.88 Neigh | 0.013612 | 0.013612 | 0.013612 | 0.0 | 0.22 Comm | 0.080511 | 0.080511 | 0.080511 | 0.0 | 1.31 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 Other | | 0.1584 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119042 -10.03161 -10.03161 -0.64313056 9.6467416 -9.5480806 -2.0280528 -10.03161 0 119100 -10.031619 -10.031619 0.032163402 0.04976809 -0.0048613766 0.051583493 -10.031619 0 119200 -10.031619 -10.031619 5.5567919e-06 -9.3774897e-05 1.9790093e-05 9.065518e-05 -10.031619 0 119300 -10.031619 -10.031619 6.0758748e-06 -1.5551732e-05 5.036855e-06 2.8742501e-05 -10.031619 0 119320 -10.031619 -10.031619 -2.252596e-08 -5.1969101e-07 1.7865704e-07 2.7345609e-07 -10.031619 0 Loop time of 2.48242 on 1 procs for 278 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0316103409 -10.0316193896 -10.0316193896 Force two-norm initial, final = 0.0359514 2.00831e-09 Force max component initial, final = 0.0252519 1.36e-09 Final line search alpha, max atom move = 0.5 6.80001e-10 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4127 | 2.4127 | 2.4127 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 0.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.05571 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 119320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119320 -10.02938 -10.02938 4.3528759 10.143784 -8.673986 11.58883 -10.02938 0 119400 -10.02945 -10.02945 -0.11040295 -0.12440746 -0.095834238 -0.11096717 -10.02945 0 119500 -10.029452 -10.029452 -0.065556557 -0.067332178 -0.13344679 0.0041092984 -10.029452 0 119600 -10.029452 -10.029452 -0.12022144 0.0084921515 -0.12019017 -0.2489663 -10.029452 0 119700 -10.029453 -10.029453 0.027609689 -0.0060230953 0.01310538 0.075746781 -10.029453 0 119800 -10.029453 -10.029453 0.0010545664 -0.0048969432 -0.001537553 0.0095981954 -10.029453 0 119900 -10.029453 -10.029453 0.00033699207 -0.0041253315 0.0013218464 0.0038144613 -10.029453 0 120000 -10.029453 -10.029453 9.627369e-06 -9.0331092e-05 9.887761e-05 2.0335589e-05 -10.029453 0 120061 -10.029453 -10.029453 1.3880086e-06 2.143319e-05 -5.5790667e-06 -1.1690098e-05 -10.029453 0 Loop time of 6.07745 on 1 procs for 741 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0293803465 -10.0294532613 -10.0294532613 Force two-norm initial, final = 0.046772 1.50684e-07 Force max component initial, final = 0.0303349 5.61006e-08 Final line search alpha, max atom move = 0.5 2.80503e-08 Iterations, force evaluations = 741 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9019 | 5.9019 | 5.9019 | 0.0 | 97.11 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.06 Comm | 0.048323 | 0.048323 | 0.048323 | 0.0 | 0.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.1224 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 120061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120061 -10.024247 -10.024247 9.777196 9.590633 -6.9861567 26.727112 -10.024247 0 120100 -10.024583 -10.024583 0.33361569 -0.12708158 1.1556611 -0.027732435 -10.024583 0 120200 -10.024604 -10.024604 0.013400442 -0.0075288962 0.023950158 0.023780065 -10.024604 0 120300 -10.024604 -10.024604 0.0070487548 0.024759762 0.0092956522 -0.01290915 -10.024604 0 120400 -10.024604 -10.024604 0.004532968 -0.0093540854 -0.0015618282 0.024514817 -10.024604 0 120500 -10.024604 -10.024604 0.0005805194 0.00039099232 0.00019053025 0.0011600356 -10.024604 0 120600 -10.024604 -10.024604 0.00099348364 0.00059330536 0.00083651073 0.0015506348 -10.024604 0 120700 -10.024604 -10.024604 0.00021740434 0.0001808305 0.00019036431 0.00028101821 -10.024604 0 120800 -10.024604 -10.024604 -1.5559051e-05 -1.1152646e-05 -9.4868003e-06 -2.6037706e-05 -10.024604 0 120900 -10.024604 -10.024604 3.5274303e-06 1.8654403e-06 1.0676008e-06 7.6492497e-06 -10.024604 0 121000 -10.024604 -10.024604 -5.0781768e-07 -2.0613654e-07 -9.4058805e-08 -1.2232577e-06 -10.024604 0 121100 -10.024604 -10.024604 6.6119193e-08 -8.3588037e-10 -1.2474622e-08 2.1166808e-07 -10.024604 0 121136 -10.024604 -10.024604 -4.5267773e-11 -2.9282549e-08 -2.2664442e-09 3.141319e-08 -10.024604 0 Loop time of 9.52996 on 1 procs for 1075 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0242470821 -10.0246042146 -10.0246042146 Force two-norm initial, final = 0.078236 1.83937e-10 Force max component initial, final = 0.0699706 8.2231e-11 Final line search alpha, max atom move = 0.5 4.11155e-11 Iterations, force evaluations = 1075 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1706 | 9.1706 | 9.1706 | 0.0 | 96.23 Neigh | 0.019586 | 0.019586 | 0.019586 | 0.0 | 0.21 Comm | 0.072848 | 0.072848 | 0.072848 | 0.0 | 0.76 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.02 Other | | 0.2645 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121136 -10.016944 -10.016944 14.364691 7.8607962 -5.0074412 40.240718 -10.016944 0 121200 -10.01767 -10.01767 -0.20759643 -0.59167072 -0.26955236 0.2384338 -10.01767 0 121300 -10.017699 -10.017699 -0.017870084 0.072551041 0.027953184 -0.15411448 -10.017699 0 121400 -10.0177 -10.0177 -0.071125667 -0.17359593 -0.040579963 0.00079889597 -10.0177 0 121500 -10.0177 -10.0177 -0.08508676 -0.081591573 -0.072878582 -0.10079013 -10.0177 0 121600 -10.0177 -10.0177 -0.0016594971 -0.00072955501 -0.003963185 -0.00028575146 -10.0177 0 121700 -10.0177 -10.0177 -0.00015038579 -0.00022682807 -0.00018880422 -3.5525071e-05 -10.0177 0 121800 -10.0177 -10.0177 -1.6837055e-05 -9.3188602e-06 -1.3920634e-05 -2.727167e-05 -10.0177 0 121842 -10.0177 -10.0177 -1.3324519e-10 -3.6312691e-08 9.1199486e-10 3.500096e-08 -10.0177 0 Loop time of 7.94272 on 1 procs for 706 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0169442253 -10.0176999184 -10.0176999184 Force two-norm initial, final = 0.110811 2.75126e-09 Force max component initial, final = 0.105382 5.26187e-10 Final line search alpha, max atom move = 0.5 2.63093e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5863 | 7.5863 | 7.5863 | 0.0 | 95.51 Neigh | 0.081808 | 0.081808 | 0.081808 | 0.0 | 1.03 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.42 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.02 Other | | 0.16 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 121842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121842 -10.00863 -10.00863 17.124665 5.5326301 -3.1910731 49.032438 -10.00863 0 121900 -10.009668 -10.009668 2.6754209 2.9334669 6.1829865 -1.0901909 -10.009668 0 122000 -10.009694 -10.009694 0.014994362 0.040708964 0.051539248 -0.047265127 -10.009694 0 122100 -10.009694 -10.009694 -0.026528791 0.0018452226 -0.041043789 -0.040387807 -10.009694 0 122200 -10.009694 -10.009694 -0.00036987042 0.012668107 0.0095794208 -0.023357139 -10.009694 0 122300 -10.009694 -10.009694 0.00033374883 -0.0027408917 0.0039827112 -0.00024057301 -10.009694 0 122400 -10.009694 -10.009694 0.00084126376 0.00079831523 -4.3707027e-05 0.0017691831 -10.009694 0 122500 -10.009694 -10.009694 0.00058334254 0.0004803813 0.00073694501 0.00053270132 -10.009694 0 122542 -10.009694 -10.009694 -6.5112725e-06 6.7790639e-05 -8.1705489e-05 -5.6189672e-06 -10.009694 0 Loop time of 7.43471 on 1 procs for 700 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0086300069 -10.009694034 -10.009694034 Force two-norm initial, final = 0.13273 2.8219e-07 Force max component initial, final = 0.128464 2.14193e-07 Final line search alpha, max atom move = 1 2.14193e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1603 | 7.1603 | 7.1603 | 0.0 | 96.31 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 0.67 Comm | 0.070138 | 0.070138 | 0.070138 | 0.0 | 0.94 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.02 Other | | 0.153 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 122542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122542 -10.000281 -10.000281 17.955378 3.1554386 -1.8232133 52.533908 -10.000281 0 122600 -10.001422 -10.001422 -1.4734001 6.7579068 -3.0924538 -8.0856533 -10.001422 0 122700 -10.001457 -10.001457 -0.004249993 -0.03052931 0.060816218 -0.043036887 -10.001457 0 122800 -10.001457 -10.001457 0.0473885 0.00087797235 0.089788392 0.051499136 -10.001457 0 122900 -10.001457 -10.001457 -0.00091684908 -0.0095032056 0.0045233801 0.0022292783 -10.001457 0 123000 -10.001457 -10.001457 -0.0011207839 -0.0023390246 -0.00078289766 -0.00024042951 -10.001457 0 123100 -10.001457 -10.001457 -4.130868e-06 -4.3990392e-06 -7.103675e-06 -8.8988974e-07 -10.001457 0 123200 -10.001457 -10.001457 -1.13366e-07 -4.8293562e-08 -1.5983556e-07 -1.3196888e-07 -10.001457 0 123251 -10.001457 -10.001457 1.0830684e-09 5.6783889e-10 8.1163827e-12 2.67325e-09 -10.001457 0 Loop time of 7.14811 on 1 procs for 709 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0002811577 -10.0014567821 -10.0014567821 Force two-norm initial, final = 0.141363 1.13763e-11 Force max component initial, final = 0.137716 7.00726e-12 Final line search alpha, max atom move = 1 7.00726e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9105 | 6.9105 | 6.9105 | 0.0 | 96.68 Neigh | 0.033737 | 0.033737 | 0.033737 | 0.0 | 0.47 Comm | 0.046395 | 0.046395 | 0.046395 | 0.0 | 0.65 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.02 Other | | 0.1557 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123251 -9.9924531 -9.9924531 17.447739 1.279688 -0.87981166 51.943341 -9.9924531 0 123300 -9.9935184 -9.9935184 0.53544796 1.0037483 0.076791908 0.52580372 -9.9935184 0 123400 -9.9935753 -9.9935753 -0.14816244 -0.15109956 -0.1522953 -0.14109247 -9.9935753 0 123500 -9.9935756 -9.9935756 -0.067009176 -0.13086937 -0.066459925 -0.0036982325 -9.9935756 0 123600 -9.9935756 -9.9935756 -0.052687467 -0.053667735 -0.090676292 -0.013718374 -9.9935756 0 123700 -9.9935756 -9.9935756 0.0022669822 -0.0084888365 -0.013322145 0.028611928 -9.9935756 0 123800 -9.9935756 -9.9935756 0.0043699638 0.0055425068 0.0052150885 0.002352296 -9.9935756 0 123875 -9.9935756 -9.9935756 3.1375473e-05 0.00024468174 0.00023954623 -0.00039010154 -9.9935756 0 Loop time of 5.57876 on 1 procs for 624 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99245306533 -9.99357564392 -9.99357564392 Force two-norm initial, final = 0.139482 1.41507e-06 Force max component initial, final = 0.136251 1.02321e-06 Final line search alpha, max atom move = 1 1.02321e-06 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3464 | 5.3464 | 5.3464 | 0.0 | 95.84 Neigh | 0.068059 | 0.068059 | 0.068059 | 0.0 | 1.22 Comm | 0.042934 | 0.042934 | 0.042934 | 0.0 | 0.77 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.02 Other | | 0.1198 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 123875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123875 -9.9854148 -9.9854148 15.966061 -0.39241215 -0.3320645 48.622659 -9.9854148 0 123900 -9.9862836 -9.9862836 2.4755838 2.8436158 3.2655588 1.3175768 -9.9862836 0 124000 -9.9863867 -9.9863867 1.0855383 0.75096203 1.3386856 1.1669672 -9.9863867 0 124100 -9.986389 -9.986389 0.024108003 0.18890796 -0.13589376 0.019309811 -9.986389 0 124200 -9.9863893 -9.9863893 0.014732416 -0.013857111 -0.093418169 0.15147253 -9.9863893 0 124300 -9.9863894 -9.9863894 0.0088018331 0.02131528 0.0012935159 0.0037967033 -9.9863894 0 124400 -9.9863894 -9.9863894 -0.0038143684 -0.005881336 0.0041486107 -0.0097103798 -9.9863894 0 124500 -9.9863894 -9.9863894 -0.001695344 -0.0030978412 -0.00060529276 -0.0013828981 -9.9863894 0 124600 -9.9863894 -9.9863894 2.6360035e-05 -1.8614031e-05 6.0547859e-05 3.7146276e-05 -9.9863894 0 124637 -9.9863894 -9.9863894 1.0339846e-05 -2.3555466e-05 4.3588585e-05 1.098642e-05 -9.9863894 0 Loop time of 6.51657 on 1 procs for 762 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98541475132 -9.98638935489 -9.98638935489 Force two-norm initial, final = 0.130491 1.69194e-07 Force max component initial, final = 0.12762 1.14468e-07 Final line search alpha, max atom move = 0.5 5.72342e-08 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2483 | 6.2483 | 6.2483 | 0.0 | 95.88 Neigh | 0.032944 | 0.032944 | 0.032944 | 0.0 | 0.51 Comm | 0.063446 | 0.063446 | 0.063446 | 0.0 | 0.97 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.03 Other | | 0.1699 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 124637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124637 -9.9792728 -9.9792728 14.127446 -1.2314749 -0.050957583 43.664771 -9.9792728 0 124700 -9.9800448 -9.9800448 -0.64204802 -0.68189556 -3.9624434 2.7181949 -9.9800448 0 124800 -9.9800571 -9.9800571 -0.045372465 -0.051761341 -0.076504032 -0.0078520213 -9.9800571 0 124900 -9.9800573 -9.9800573 -0.098341515 -0.075882916 -0.0069858258 -0.2121558 -9.9800573 0 125000 -9.9800573 -9.9800573 -0.0018280893 -0.0023039434 -0.0016038976 -0.0015764268 -9.9800573 0 125100 -9.9800573 -9.9800573 -0.002479196 -0.0017807345 -0.0016523043 -0.0040045493 -9.9800573 0 125154 -9.9800573 -9.9800573 -9.6040511e-06 0.0001109631 0.00012345067 -0.00026322592 -9.9800573 0 Loop time of 5.77944 on 1 procs for 517 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9792727858 -9.98005733164 -9.98005733164 Force two-norm initial, final = 0.117225 1.23782e-06 Force max component initial, final = 0.114676 6.9129e-07 Final line search alpha, max atom move = 1 6.9129e-07 Iterations, force evaluations = 517 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5294 | 5.5294 | 5.5294 | 0.0 | 95.67 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 0.35 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 0.79 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.02 Other | | 0.1822 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 125154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125154 -9.9740122 -9.9740122 12.163301 -1.7341468 0.11088227 38.113168 -9.9740122 0 125200 -9.9745741 -9.9745741 4.1695805 1.9364228 0.42326022 10.149059 -9.9745741 0 125300 -9.9746117 -9.9746117 -0.13653681 0.11802953 -0.26466103 -0.26297893 -9.9746117 0 125400 -9.9746125 -9.9746125 -0.0077808171 -0.038243071 -0.030318724 0.045219344 -9.9746125 0 125500 -9.9746125 -9.9746125 -0.0018699453 -0.00092931713 -0.0031874671 -0.0014930516 -9.9746125 0 125600 -9.9746125 -9.9746125 2.3378531e-05 0.0001041029 0.00027954616 -0.00031351346 -9.9746125 0 125700 -9.9746125 -9.9746125 -4.8010083e-05 -7.3885426e-05 1.0262953e-07 -7.0247452e-05 -9.9746125 0 125800 -9.9746125 -9.9746125 -6.0052943e-08 -1.6390034e-07 -1.2416019e-07 1.079017e-07 -9.9746125 0 125859 -9.9746125 -9.9746125 7.1715172e-10 2.447855e-09 -3.6620262e-09 3.3656264e-09 -9.9746125 0 Loop time of 6.28753 on 1 procs for 705 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97401223615 -9.97461251295 -9.97461251295 Force two-norm initial, final = 0.10238 1.96747e-11 Force max component initial, final = 0.100151 9.62698e-12 Final line search alpha, max atom move = 0.5 4.81349e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0467 | 6.0467 | 6.0467 | 0.0 | 96.17 Neigh | 0.031655 | 0.031655 | 0.031655 | 0.0 | 0.50 Comm | 0.0792 | 0.0792 | 0.0792 | 0.0 | 1.26 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.03 Other | | 0.1278 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 125859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125859 -9.9696024 -9.9696024 10.172225 -1.9346766 0.1179268 32.333424 -9.9696024 0 125900 -9.9700164 -9.9700164 -0.95183785 -0.5162654 -0.60152163 -1.7377265 -9.9700164 0 126000 -9.970036 -9.970036 0.30469091 0.24155344 0.66139499 0.011124302 -9.970036 0 126100 -9.9700378 -9.9700378 0.042943717 0.047860961 0.14392769 -0.062957501 -9.9700378 0 126200 -9.9700379 -9.9700379 0.0083842469 -0.0063045582 0.017191911 0.014265387 -9.9700379 0 126300 -9.970038 -9.970038 0.0055001033 -0.013235039 0.039700178 -0.0099648297 -9.970038 0 126400 -9.970038 -9.970038 -0.00048808708 -0.00030036445 -0.0015294773 0.00036558047 -9.970038 0 126500 -9.970038 -9.970038 -0.00015259955 -0.00024624191 -0.00019591103 -1.5645699e-05 -9.970038 0 126570 -9.970038 -9.970038 7.1685703e-08 -3.4838303e-06 -1.3626133e-06 5.0615007e-06 -9.970038 0 Loop time of 6.62667 on 1 procs for 711 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96960237676 -9.97003798383 -9.97003798383 Force two-norm initial, final = 0.0869161 6.05333e-08 Force max component initial, final = 0.0850049 1.33067e-08 Final line search alpha, max atom move = 0.5 6.65337e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3899 | 6.3899 | 6.3899 | 0.0 | 96.43 Neigh | 0.016742 | 0.016742 | 0.016742 | 0.0 | 0.25 Comm | 0.062634 | 0.062634 | 0.062634 | 0.0 | 0.95 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0018983 | 0.0018983 | 0.0018983 | 0.0 | 0.03 Other | | 0.1552 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 126570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126570 -9.9660015 -9.9660015 8.3138726 -1.8310187 0.17898693 26.59365 -9.9660015 0 126600 -9.9662838 -9.9662838 0.29590766 0.25706119 0.039869503 0.59079229 -9.9662838 0 126700 -9.9663001 -9.9663001 -0.00034154828 0.0039626638 -0.00069545637 -0.0042918523 -9.9663001 0 126800 -9.9663001 -9.9663001 -0.0082260854 -0.021462714 -0.039436087 0.036220545 -9.9663001 0 126900 -9.9663001 -9.9663001 -0.012651769 -0.012199822 -0.022950764 -0.0028047208 -9.9663001 0 127000 -9.9663001 -9.9663001 0.00020221772 -0.0034592467 -0.00012761468 0.0041935146 -9.9663001 0 127009 -9.9663001 -9.9663001 2.3673672e-06 0.00050051579 4.6035198e-05 -0.00053944888 -9.9663001 0 Loop time of 4.64636 on 1 procs for 439 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96600145993 -9.96630013451 -9.96630013451 Force two-norm initial, final = 0.0715281 2.38428e-06 Force max component initial, final = 0.069945 1.41883e-06 Final line search alpha, max atom move = 1 1.41883e-06 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4199 | 4.4199 | 4.4199 | 0.0 | 95.13 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.37 Comm | 0.072778 | 0.072778 | 0.072778 | 0.0 | 1.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.03 Other | | 0.1348 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 127009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127009 -9.9631676 -9.9631676 6.483018 -1.7550884 0.2523701 20.951772 -9.9631676 0 127100 -9.9633541 -9.9633541 0.016658449 -0.4686293 -0.19599252 0.71459716 -9.9633541 0 127200 -9.963355 -9.963355 0.0069194362 0.013433989 -0.086410367 0.093734686 -9.963355 0 127300 -9.9633553 -9.9633553 0.0089844249 -0.049699913 -0.0060671522 0.08272034 -9.9633553 0 127400 -9.9633554 -9.9633554 -0.016851096 -0.026147955 -0.019508394 -0.004896938 -9.9633554 0 127500 -9.9633554 -9.9633554 0.0023873888 0.0045045601 0.003564238 -0.00090663162 -9.9633554 0 127600 -9.9633554 -9.9633554 -3.8856053e-05 -7.0348708e-05 -1.0463384e-06 -4.5173112e-05 -9.9633554 0 127700 -9.9633554 -9.9633554 5.0430806e-06 1.4930394e-05 -3.8834797e-05 3.9033645e-05 -9.9633554 0 127735 -9.9633554 -9.9633554 2.685576e-07 2.8443207e-07 1.9523378e-07 3.2600696e-07 -9.9633554 0 Loop time of 7.98175 on 1 procs for 726 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96316764642 -9.96335542201 -9.96335542201 Force two-norm initial, final = 0.056422 1.1229e-08 Force max component initial, final = 0.0551261 2.04747e-09 Final line search alpha, max atom move = 0.5 1.02374e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6535 | 7.6535 | 7.6535 | 0.0 | 95.89 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 0.37 Comm | 0.091322 | 0.091322 | 0.091322 | 0.0 | 1.14 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.02 Other | | 0.2051 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 127735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127735 -9.9610583 -9.9610583 4.7838624 -1.3487295 0.13933822 15.560978 -9.9610583 0 127800 -9.9611604 -9.9611604 -0.10107963 -0.20852208 0.23983369 -0.33455049 -9.9611604 0 127900 -9.9611635 -9.9611635 -0.083240656 -0.10000342 -0.012179472 -0.13753907 -9.9611635 0 128000 -9.9611635 -9.9611635 -0.0027277676 -0.0018188281 0.0044837589 -0.010848234 -9.9611635 0 128100 -9.9611635 -9.9611635 0.00034079524 0.00037014427 0.00082697017 -0.00017472872 -9.9611635 0 128200 -9.9611635 -9.9611635 2.9220874e-05 1.5069729e-05 2.3098665e-05 4.9494228e-05 -9.9611635 0 128284 -9.9611635 -9.9611635 6.7244923e-07 2.9071325e-07 4.9337996e-07 1.2332545e-06 -9.9611635 0 Loop time of 5.89886 on 1 procs for 549 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96105834414 -9.96116349929 -9.96116349929 Force two-norm initial, final = 0.0419151 4.0564e-09 Force max component initial, final = 0.0409543 3.24577e-09 Final line search alpha, max atom move = 1 3.24577e-09 Iterations, force evaluations = 549 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5914 | 5.5914 | 5.5914 | 0.0 | 94.79 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 0.18 Comm | 0.073338 | 0.073338 | 0.073338 | 0.0 | 1.24 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.03 Other | | 0.2217 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 128284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128284 -9.9596441 -9.9596441 3.2040696 -0.86223527 0.14424548 10.330199 -9.9596441 0 128300 -9.9596841 -9.9596841 0.77725508 1.7034458 -1.398157 2.0264765 -9.9596841 0 128400 -9.9596912 -9.9596912 0.32169789 0.3578207 0.23797029 0.36930269 -9.9596912 0 128500 -9.9596916 -9.9596916 -0.022644658 -0.033143354 0.016519403 -0.051310022 -9.9596916 0 128600 -9.9596917 -9.9596917 -0.0042038897 0.0040384055 -0.026549934 0.0098998593 -9.9596917 0 128700 -9.9596918 -9.9596918 -0.010731407 -0.015342317 -0.017985234 0.0011333303 -9.9596918 0 128800 -9.9596918 -9.9596918 0.0002236933 -0.0022766327 0.0033438675 -0.00039615483 -9.9596918 0 128900 -9.9596918 -9.9596918 4.2973135e-05 8.2067562e-05 6.5212904e-06 4.0330552e-05 -9.9596918 0 128990 -9.9596918 -9.9596918 4.8837848e-10 -2.1342627e-07 -2.6267824e-07 4.7756965e-07 -9.9596918 0 Loop time of 7.02901 on 1 procs for 706 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95964408247 -9.95969176543 -9.95969176543 Force two-norm initial, final = 0.0278258 6.20643e-09 Force max component initial, final = 0.0271936 1.25718e-09 Final line search alpha, max atom move = 0.5 6.2859e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7908 | 6.7908 | 6.7908 | 0.0 | 96.61 Neigh | 0.0056069 | 0.0056069 | 0.0056069 | 0.0 | 0.08 Comm | 0.084281 | 0.084281 | 0.084281 | 0.0 | 1.20 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Modify | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 0.03 Other | | 0.146 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 128990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128990 -9.9589108 -9.9589108 1.5948872 -0.44044878 -0.076666428 5.3017769 -9.9589108 0 129000 -9.958921 -9.958921 -0.05486349 -0.079173165 -0.016371017 -0.069046289 -9.958921 0 129100 -9.9589231 -9.9589231 0.042442337 0.059295788 -0.024015827 0.092047048 -9.9589231 0 129200 -9.9589233 -9.9589233 0.048518592 0.082277473 0.025371868 0.037906434 -9.9589233 0 129300 -9.9589235 -9.9589235 0.046145831 0.032081846 0.027448043 0.078907603 -9.9589235 0 129400 -9.9589237 -9.9589237 0.0026285076 0.018602661 -0.0056280435 -0.0050890944 -9.9589237 0 129500 -9.9589237 -9.9589237 0.0014080448 0.0045635031 0.0065014046 -0.0068407732 -9.9589237 0 129600 -9.9589237 -9.9589237 -0.00085783862 -0.00021583679 0.00019751313 -0.0025551922 -9.9589237 0 129700 -9.9589237 -9.9589237 3.8697655e-05 0.00013765123 0.00012927572 -0.00015083398 -9.9589237 0 129800 -9.9589237 -9.9589237 1.1574969e-05 4.1541914e-05 4.4264831e-05 -5.1081838e-05 -9.9589237 0 129900 -9.9589237 -9.9589237 -2.1143023e-05 -3.4297071e-05 -3.527723e-05 6.1452317e-06 -9.9589237 0 130000 -9.9589237 -9.9589237 4.480219e-05 5.2654085e-05 5.2672187e-05 2.9080299e-05 -9.9589237 0 130044 -9.9589237 -9.9589237 -1.0869835e-06 -1.0435423e-06 -1.2836254e-06 -9.3378285e-07 -9.9589237 0 Loop time of 10.2785 on 1 procs for 1054 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95891079615 -9.95892371059 -9.95892371059 Force two-norm initial, final = 0.0142867 2.58844e-08 Force max component initial, final = 0.0139587 6.11991e-09 Final line search alpha, max atom move = 0.5 3.05995e-09 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8155 | 9.8155 | 9.8155 | 0.0 | 95.50 Neigh | 0.0057838 | 0.0057838 | 0.0057838 | 0.0 | 0.06 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 1.43 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.01 Modify | 0.0027995 | 0.0027995 | 0.0027995 | 0.0 | 0.03 Other | | 0.307 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 130044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130044 -9.9588459 -9.9588459 0.14034821 -0.1292984 0.020068248 0.53027478 -9.9588459 0 130100 -9.958846 -9.958846 -0.032277069 -0.016911684 -0.0028951132 -0.07702441 -9.958846 0 130160 -9.958846 -9.958846 0.00058348162 0.00041046409 0.0015831944 -0.00024321359 -9.958846 0 Loop time of 0.93164 on 1 procs for 116 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95884587073 -9.95884601082 -9.95884601082 Force two-norm initial, final = 0.00146806 4.68079e-06 Force max component initial, final = 0.00139623 4.16864e-06 Final line search alpha, max atom move = 1 4.16864e-06 Iterations, force evaluations = 116 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90149 | 0.90149 | 0.90149 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089309 | 0.0089309 | 0.0089309 | 0.0 | 0.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Other | | 0.02091 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 130160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130160 -9.9594431 -9.9594431 -1.2689416 0.43093092 -0.10508872 -4.1326669 -9.9594431 0 130200 -9.9594506 -9.9594506 0.04816783 -0.084860621 -0.0051976154 0.23456173 -9.9594506 0 130300 -9.959451 -9.959451 -0.0010010063 -0.00028553968 -0.0015797979 -0.0011376814 -9.959451 0 130360 -9.959451 -9.959451 0.00017940095 -0.00040677272 4.3506182e-05 0.00090146939 -9.959451 0 Loop time of 1.69295 on 1 procs for 200 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95944308906 -9.95945100119 -9.95945100119 Force two-norm initial, final = 0.0111519 3.13004e-06 Force max component initial, final = 0.0108816 2.37362e-06 Final line search alpha, max atom move = 1 2.37362e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 96.09 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.10 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.03 Other | | 0.04718 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130360 -9.9607098 -9.9607098 -2.6526915 0.71723418 -0.084866048 -8.5904425 -9.9607098 0 130400 -9.9607435 -9.9607435 -0.21108492 -0.13040423 -0.28373054 -0.21911999 -9.9607435 0 130500 -9.9607447 -9.9607447 -0.24958171 -0.12515879 -0.47017586 -0.15341047 -9.9607447 0 130600 -9.960745 -9.960745 0.0072225252 -0.07421289 0.0071884986 0.088691967 -9.960745 0 130700 -9.9607453 -9.9607453 0.074940926 0.029340767 0.12359993 0.071882079 -9.9607453 0 130800 -9.9607455 -9.9607455 -0.00064748316 -0.0010757203 -0.0021534687 0.0012867395 -9.9607455 0 130900 -9.9607455 -9.9607455 -0.00018194063 -0.00013158318 -0.00027147759 -0.00014276111 -9.9607455 0 131000 -9.9607455 -9.9607455 -1.1439966e-05 -0.00021554917 7.1255105e-06 0.00017410376 -9.9607455 0 131064 -9.9607455 -9.9607455 -6.5762649e-07 -2.9234876e-06 -2.8987809e-06 3.8493891e-06 -9.9607455 0 Loop time of 7.37256 on 1 procs for 704 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96070984061 -9.96074552988 -9.96074552988 Force two-norm initial, final = 0.023146 3.34614e-08 Force max component initial, final = 0.0226177 1.0135e-08 Final line search alpha, max atom move = 0.5 5.06749e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0312 | 7.0312 | 7.0312 | 0.0 | 95.37 Neigh | 0.0055232 | 0.0055232 | 0.0055232 | 0.0 | 0.07 Comm | 0.099433 | 0.099433 | 0.099433 | 0.0 | 1.35 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.01 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.03 Other | | 0.2341 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131064 -9.9626712 -9.9626712 -4.0613732 1.0886885 -0.068626281 -13.204182 -9.9626712 0 131100 -9.9627509 -9.9627509 1.4917285 1.9397735 0.34670085 2.188711 -9.9627509 0 131200 -9.9627554 -9.9627554 0.045673983 0.089106558 -0.01141892 0.059334309 -9.9627554 0 131300 -9.9627555 -9.9627555 0.084132272 0.11953459 -0.01457212 0.14743435 -9.9627555 0 131400 -9.9627556 -9.9627556 0.018023452 0.033477621 0.015524953 0.0050677815 -9.9627556 0 131500 -9.9627556 -9.9627556 0.0003699138 -0.010042099 -0.008651637 0.019803477 -9.9627556 0 131600 -9.9627556 -9.9627556 -0.0018421339 -0.00075385785 -0.0012788476 -0.0034936962 -9.9627556 0 131700 -9.9627556 -9.9627556 0.00074651123 0.00096729368 0.00092094365 0.00035129638 -9.9627556 0 131770 -9.9627556 -9.9627556 -3.7986224e-08 1.0839744e-06 -1.7730732e-06 5.7514017e-07 -9.9627556 0 Loop time of 6.93022 on 1 procs for 706 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96267121366 -9.96275557498 -9.96275557498 Force two-norm initial, final = 0.0355555 8.05779e-08 Force max component initial, final = 0.0347607 1.74171e-08 Final line search alpha, max atom move = 0.5 8.70856e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6697 | 6.6697 | 6.6697 | 0.0 | 96.24 Neigh | 0.0092442 | 0.0092442 | 0.0092442 | 0.0 | 0.13 Comm | 0.071041 | 0.071041 | 0.071041 | 0.0 | 1.03 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.03 Other | | 0.1781 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 131770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131770 -9.9653549 -9.9653549 -5.5658337 1.2956937 -0.25119824 -17.741996 -9.9653549 0 131800 -9.9654985 -9.9654985 -0.65609406 -0.59034196 -0.28976868 -1.0881716 -9.9654985 0 131900 -9.9655077 -9.9655077 0.27400039 0.6295296 0.22103927 -0.028567714 -9.9655077 0 132000 -9.9655094 -9.9655094 0.086739465 0.16462774 -0.063432421 0.15902308 -9.9655094 0 132100 -9.9655095 -9.9655095 0.064206784 0.084135097 -0.052483971 0.16096923 -9.9655095 0 132200 -9.9655096 -9.9655096 0.029677735 0.015300617 0.062001581 0.011731008 -9.9655096 0 132300 -9.9655096 -9.9655096 -0.026930324 -0.04274122 -0.0023575313 -0.03569222 -9.9655096 0 132400 -9.9655096 -9.9655096 -0.004095658 -0.0042741982 -0.027941243 0.019928467 -9.9655096 0 132500 -9.9655096 -9.9655096 -0.00036411017 8.3786113e-05 -0.00066977893 -0.0005063377 -9.9655096 0 132600 -9.9655096 -9.9655096 -0.00020768896 -0.00012469488 -0.00016925287 -0.00032911915 -9.9655096 0 132700 -9.9655096 -9.9655096 -0.0001812819 6.1650927e-05 -0.00016518403 -0.0004403126 -9.9655096 0 132761 -9.9655096 -9.9655096 0.00063939343 0.00076480426 0.00043538016 0.00071799586 -9.9655096 0 Loop time of 9.93955 on 1 procs for 991 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96535489359 -9.96550962122 -9.96550962122 Force two-norm initial, final = 0.0477366 3.50539e-06 Force max component initial, final = 0.0466972 2.01237e-06 Final line search alpha, max atom move = 1 2.01237e-06 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5475 | 9.5475 | 9.5475 | 0.0 | 96.06 Neigh | 0.014811 | 0.014811 | 0.014811 | 0.0 | 0.15 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 1.29 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0028884 | 0.0028884 | 0.0028884 | 0.0 | 0.03 Other | | 0.2459 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132761 -9.9687991 -9.9687991 -6.9177239 1.5159787 -0.17564835 -22.093502 -9.9687991 0 132800 -9.9690301 -9.9690301 -4.1224718 -5.1231905 -5.7547784 -1.4894464 -9.9690301 0 132900 -9.9690436 -9.9690436 -0.014711218 0.23643857 0.2183552 -0.49892742 -9.9690436 0 133000 -9.9690444 -9.9690444 0.10917672 0.22412398 0.1421626 -0.038756431 -9.9690444 0 133100 -9.9690446 -9.9690446 -0.030639236 0.06633453 -0.13181216 -0.02644008 -9.9690446 0 133200 -9.9690447 -9.9690447 -0.014049136 -0.018195372 -0.016996284 -0.006955752 -9.9690447 0 133300 -9.9690447 -9.9690447 -0.0088868249 -0.011226395 -0.010538645 -0.0048954351 -9.9690447 0 133400 -9.9690447 -9.9690447 -0.00022334442 -0.00068312156 0.00013626271 -0.00012317441 -9.9690447 0 133467 -9.9690447 -9.9690447 -2.0090199e-08 -1.6336834e-06 3.6858985e-07 1.204823e-06 -9.9690447 0 Loop time of 7.16432 on 1 procs for 706 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96879907766 -9.96904472482 -9.96904472482 Force two-norm initial, final = 0.0594262 1.15021e-07 Force max component initial, final = 0.0581343 2.9914e-08 Final line search alpha, max atom move = 0.5 1.4957e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8859 | 6.8859 | 6.8859 | 0.0 | 96.11 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.32 Comm | 0.078627 | 0.078627 | 0.078627 | 0.0 | 1.10 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0020525 | 0.0020525 | 0.0020525 | 0.0 | 0.03 Other | | 0.1745 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 133467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133467 -9.9730472 -9.9730472 -8.2806805 1.6279223 -0.10617429 -26.363789 -9.9730472 0 133500 -9.9733768 -9.9733768 0.055004914 0.041417752 0.11747863 0.0061183561 -9.9733768 0 133600 -9.973403 -9.973403 0.19326717 0.33290498 0.66015011 -0.4132536 -9.973403 0 133700 -9.9734039 -9.9734039 -0.23415705 0.017647192 -0.37822977 -0.34188856 -9.9734039 0 133800 -9.9734047 -9.9734047 0.052047669 0.2284227 -0.16510777 0.092828076 -9.9734047 0 133900 -9.9734054 -9.9734054 0.01812291 0.003866999 -0.0073615508 0.057863282 -9.9734054 0 134000 -9.9734054 -9.9734054 -0.0015088771 -0.0025386123 -0.0010965342 -0.00089148487 -9.9734054 0 134100 -9.9734054 -9.9734054 9.8021515e-05 0.00026657618 7.1829597e-05 -4.4341235e-05 -9.9734054 0 134104 -9.9734054 -9.9734054 -0.00028439367 0.00059295353 0.00039407168 -0.0018402062 -9.9734054 0 Loop time of 5.99809 on 1 procs for 637 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97304718146 -9.97340542551 -9.97340542551 Force two-norm initial, final = 0.0708824 5.20243e-06 Force max component initial, final = 0.0693468 4.84045e-06 Final line search alpha, max atom move = 1 4.84045e-06 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7616 | 5.7616 | 5.7616 | 0.0 | 96.06 Neigh | 0.008755 | 0.008755 | 0.008755 | 0.0 | 0.15 Comm | 0.081377 | 0.081377 | 0.081377 | 0.0 | 1.36 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.01 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.03 Other | | 0.144 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 134104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134104 -9.9781384 -9.9781384 -9.7674678 1.4136072 -0.13581925 -30.580191 -9.9781384 0 134200 -9.9786297 -9.9786297 -0.098264796 -0.16506493 0.035049819 -0.16477927 -9.9786297 0 134300 -9.9786309 -9.9786309 0.0032443269 0.062041648 0.040667081 -0.092975748 -9.9786309 0 134400 -9.9786314 -9.9786314 0.11285149 0.2346978 0.17549513 -0.071638455 -9.9786314 0 134500 -9.9786316 -9.9786316 0.048099946 0.074373832 0.062814973 0.0071110317 -9.9786316 0 134600 -9.9786316 -9.9786316 0.0080582681 0.003638066 -0.00073791484 0.021274653 -9.9786316 0 134700 -9.9786316 -9.9786316 -0.0054412174 -0.019244798 -0.013305671 0.016226816 -9.9786316 0 134800 -9.9786316 -9.9786316 -0.0063465455 -0.0063069248 -0.0078111141 -0.0049215977 -9.9786316 0 134900 -9.9786316 -9.9786316 -0.00011918339 -0.00023040693 -1.5339541e-05 -0.00011180371 -9.9786316 0 135000 -9.9786316 -9.9786316 -9.3456463e-07 -1.0062574e-06 -5.6948757e-07 -1.2279489e-06 -9.9786316 0 135021 -9.9786316 -9.9786316 -6.3288709e-07 -4.3428039e-07 -9.9569622e-07 -4.6868465e-07 -9.9786316 0 Loop time of 10.4762 on 1 procs for 917 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97813835994 -9.97863164691 -9.97863164691 Force two-norm initial, final = 0.082148 3.44521e-09 Force max component initial, final = 0.0804046 2.61688e-09 Final line search alpha, max atom move = 1 2.61688e-09 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 95.87 Neigh | 0.030677 | 0.030677 | 0.030677 | 0.0 | 0.29 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.41 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.0028076 | 0.0028076 | 0.0028076 | 0.0 | 0.03 Other | | 0.2511 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 135021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135021 -9.9840999 -9.9840999 -11.15359 1.0576411 -0.033478557 -34.484932 -9.9840999 0 135100 -9.9847222 -9.9847222 -0.5922484 -0.79519851 0.023779816 -1.0053265 -9.9847222 0 135200 -9.9847395 -9.9847395 0.17887012 0.072977068 -0.027912037 0.49154532 -9.9847395 0 135300 -9.9847406 -9.9847406 0.11559241 0.29437067 0.08626055 -0.033854007 -9.9847406 0 135400 -9.9847414 -9.9847414 0.027510803 0.062255046 0.025657238 -0.0053798762 -9.9847414 0 135500 -9.9847414 -9.9847414 -0.0024062628 -0.0064534899 -0.001002451 0.00023715249 -9.9847414 0 135600 -9.9847415 -9.9847415 -0.00097042363 -0.0014083034 -0.00070392575 -0.00079904175 -9.9847415 0 135700 -9.9847415 -9.9847415 -0.00047093652 0.00085923703 -0.0010133738 -0.0012586728 -9.9847415 0 135730 -9.9847415 -9.9847415 6.381057e-07 5.6623291e-05 3.6893614e-05 -9.1602588e-05 -9.9847415 0 Loop time of 7.40602 on 1 procs for 709 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9840998559 -9.98474145073 -9.98474145073 Force two-norm initial, final = 0.0925842 4.03524e-07 Force max component initial, final = 0.0906279 2.40739e-07 Final line search alpha, max atom move = 0.5 1.2037e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0305 | 7.0305 | 7.0305 | 0.0 | 94.93 Neigh | 0.058241 | 0.058241 | 0.058241 | 0.0 | 0.79 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 1.51 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.24 Other | | 0.1874 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 135730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135730 -9.9909131 -9.9909131 -12.42945 0.41922812 0.17489299 -37.88247 -9.9909131 0 135800 -9.9916896 -9.9916896 -0.30591622 -0.24256769 -0.30837374 -0.36680724 -9.9916896 0 135900 -9.9917087 -9.9917087 -0.012251021 -0.018966553 -0.049022852 0.031236343 -9.9917087 0 136000 -9.9917088 -9.9917088 -0.015888801 -0.016926282 -0.040037292 0.0092971717 -9.9917088 0 136100 -9.9917089 -9.9917089 0.0005338807 -0.012836067 0.033897356 -0.019459647 -9.9917089 0 136200 -9.9917089 -9.9917089 0.00024198478 2.9140992e-05 0.00058224716 0.00011456619 -9.9917089 0 136235 -9.9917089 -9.9917089 0.00049073101 0.00072128125 0.00027389332 0.00047701845 -9.9917089 0 Loop time of 5.4534 on 1 procs for 505 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99091310024 -9.99170886334 -9.99170886334 Force two-norm initial, final = 0.101671 2.51677e-06 Force max component initial, final = 0.0995034 1.89325e-06 Final line search alpha, max atom move = 1 1.89325e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1516 | 5.1516 | 5.1516 | 0.0 | 94.47 Neigh | 0.064291 | 0.064291 | 0.064291 | 0.0 | 1.18 Comm | 0.065451 | 0.065451 | 0.065451 | 0.0 | 1.20 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.03 Other | | 0.1704 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 136235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136235 -9.9984971 -9.9984971 -13.478857 -0.56776722 0.54624334 -40.415048 -9.9984971 0 136300 -9.9993978 -9.9993978 -0.4976362 0.92262536 -2.4683721 0.052838171 -9.9993978 0 136400 -9.9994214 -9.9994214 0.089757636 0.094452116 0.015856442 0.15896435 -9.9994214 0 136500 -9.9994218 -9.9994218 -0.095479814 -0.049174662 -0.11790515 -0.11935963 -9.9994218 0 136600 -9.9994219 -9.9994219 -0.031665918 -0.032476763 -0.029300562 -0.033220429 -9.9994219 0 136700 -9.9994219 -9.9994219 0.0038476321 0.0039965682 0.0086132761 -0.0010669481 -9.9994219 0 136800 -9.9994219 -9.9994219 0.00011884739 -0.00017227411 0.00027757142 0.00025124486 -9.9994219 0 136900 -9.9994219 -9.9994219 -9.4347404e-05 -9.1900721e-05 -0.00010924985 -8.1891639e-05 -9.9994219 0 136953 -9.9994219 -9.9994219 -4.2054899e-06 -4.2694114e-06 -4.1081697e-06 -4.2388886e-06 -9.9994219 0 Loop time of 7.72645 on 1 procs for 718 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99849714324 -9.99942186732 -9.99942186732 Force two-norm initial, final = 0.108487 3.73971e-08 Force max component initial, final = 0.106093 1.11994e-08 Final line search alpha, max atom move = 0.5 5.59972e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2945 | 7.2945 | 7.2945 | 0.0 | 94.41 Neigh | 0.10676 | 0.10676 | 0.10676 | 0.0 | 1.38 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 1.29 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.23 Other | | 0.2068 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 28 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 : 136953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136953 -10.006596 -10.006596 -14.055107 -1.9546924 1.1758868 -41.386517 -10.006596 0 137000 -10.007547 -10.007547 -2.2699531 -5.920451 -6.622073 5.7326648 -10.007547 0 137100 -10.007587 -10.007587 -0.048381983 -0.050638227 -0.042865022 -0.0516427 -10.007587 0 137200 -10.007588 -10.007588 0.060081507 0.13987919 -0.018760413 0.059125748 -10.007588 0 137300 -10.007588 -10.007588 -0.00060652145 -0.00081351145 -0.0010281405 2.2087631e-05 -10.007588 0 137308 -10.007588 -10.007588 -2.6649188e-07 4.0819983e-06 -1.8634266e-05 1.3752792e-05 -10.007588 0 Loop time of 4.13047 on 1 procs for 355 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0065958274 -10.0075876949 -10.0075876949 Force two-norm initial, final = 0.11125 2.919e-07 Force max component initial, final = 0.108576 5.72455e-08 Final line search alpha, max atom move = 0.5 2.86228e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8598 | 3.8598 | 3.8598 | 0.0 | 93.45 Neigh | 0.061724 | 0.061724 | 0.061724 | 0.0 | 1.49 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 0.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.03 Other | | 0.1701 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137308 -10.014743 -10.014743 -13.999296 -3.8516279 1.9797927 -40.126053 -10.014743 0 137400 -10.015684 -10.015684 -0.051661553 0.59555078 -1.2598903 0.50935484 -10.015684 0 137500 -10.015689 -10.015689 -0.022509214 -0.053027183 0.042711008 -0.057211466 -10.015689 0 137600 -10.015689 -10.015689 -0.034178458 -0.041234137 -0.0063831248 -0.054918113 -10.015689 0 137700 -10.015689 -10.015689 0.0010074994 8.1626088e-05 -0.0045975592 0.0075384313 -10.015689 0 137800 -10.015689 -10.015689 -0.00019814723 0.00031996432 0.00073549701 -0.001649903 -10.015689 0 137900 -10.015689 -10.015689 0.00025455946 -0.0019635558 0.00025911121 0.002468123 -10.015689 0 138000 -10.015689 -10.015689 -2.353349e-05 -0.00040557774 0.00086576164 -0.00053078437 -10.015689 0 138014 -10.015689 -10.015689 -3.0306533e-06 -3.8288041e-06 3.2134174e-07 -5.5844974e-06 -10.015689 0 Loop time of 8.02867 on 1 procs for 706 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0147426006 -10.0156892176 -10.0156892176 Force two-norm initial, final = 0.108305 6.32206e-07 Force max component initial, final = 0.105205 1.09785e-07 Final line search alpha, max atom move = 0.5 5.48926e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6397 | 7.6397 | 7.6397 | 0.0 | 95.16 Neigh | 0.061036 | 0.061036 | 0.061036 | 0.0 | 0.76 Comm | 0.083047 | 0.083047 | 0.083047 | 0.0 | 1.03 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Modify | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.03 Other | | 0.2422 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 138014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138014 -10.02218 -10.02218 -12.352218 -5.7744554 3.7848799 -35.067078 -10.02218 0 138100 -10.022904 -10.022904 -0.77400868 -0.81308469 -0.76425251 -0.74468884 -10.022904 0 138200 -10.022911 -10.022911 -0.18651228 -0.19886333 -0.35516061 -0.0055129005 -10.022911 0 138300 -10.022911 -10.022911 0.026209158 -0.0008101568 -0.097212555 0.17665019 -10.022911 0 138400 -10.022912 -10.022912 -0.060834342 -0.03370239 -0.0028806834 -0.14591995 -10.022912 0 138500 -10.022912 -10.022912 -0.0061840477 -0.0045143024 -0.0077744137 -0.006263427 -10.022912 0 138600 -10.022912 -10.022912 -0.0079018081 -0.0074016486 -0.0095294088 -0.006774367 -10.022912 0 138700 -10.022912 -10.022912 -0.010511028 0.0019121614 -0.015219817 -0.01822543 -10.022912 0 138800 -10.022912 -10.022912 0.0034240551 0.0061984748 0.0011539784 0.002919712 -10.022912 0 138867 -10.022912 -10.022912 4.9627653e-05 0.00014541015 7.9613473e-05 -7.614067e-05 -10.022912 0 Loop time of 8.98588 on 1 procs for 853 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.022180425 -10.0229116053 -10.0229116053 Force two-norm initial, final = 0.0958935 7.93381e-07 Force max component initial, final = 0.0918871 3.80819e-07 Final line search alpha, max atom move = 0.5 1.9041e-07 Iterations, force evaluations = 853 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4729 | 8.4729 | 8.4729 | 0.0 | 94.29 Neigh | 0.048896 | 0.048896 | 0.048896 | 0.0 | 0.54 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.64 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.17 Other | | 0.3011 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 138867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138867 -10.027892 -10.027892 -9.6509186 -7.9466962 5.5808127 -26.586872 -10.027892 0 138900 -10.028264 -10.028264 -0.4640041 -0.45602792 -0.55442354 -0.38156083 -10.028264 0 139000 -10.0283 -10.0283 0.044151672 -0.090276138 0.044853226 0.17787793 -10.0283 0 139100 -10.0283 -10.0283 -0.062215048 -0.036025253 -0.027993738 -0.12262615 -10.0283 0 139200 -10.0283 -10.0283 -0.013043087 0.076772826 -0.048204692 -0.067697395 -10.0283 0 139300 -10.0283 -10.0283 0.012128438 0.016785662 -0.0041698773 0.023769529 -10.0283 0 139400 -10.0283 -10.0283 0.0011701386 0.0013387737 0.002646247 -0.00047460505 -10.0283 0 139500 -10.0283 -10.0283 -0.00018182382 -0.00021616214 3.0098595e-05 -0.00035940791 -10.0283 0 139600 -10.0283 -10.0283 -3.3169572e-05 2.9421506e-05 -0.00011853497 -1.039525e-05 -10.0283 0 139607 -10.0283 -10.0283 -2.1566181e-05 -5.6182665e-05 1.9914957e-07 -8.7150277e-06 -10.0283 0 Loop time of 7.5036 on 1 procs for 740 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0278918392 -10.0282998355 -10.0282998355 Force two-norm initial, final = 0.0757603 2.25383e-07 Force max component initial, final = 0.0696324 1.47102e-07 Final line search alpha, max atom move = 0.5 7.35508e-08 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2223 | 7.2223 | 7.2223 | 0.0 | 96.25 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.24 Comm | 0.079144 | 0.079144 | 0.079144 | 0.0 | 1.05 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.03 Other | | 0.1812 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 139607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139607 -10.030995 -10.030995 -5.2813219 -9.5447118 7.6956742 -13.994928 -10.030995 0 139700 -10.031109 -10.031109 0.0011350974 -0.050132492 -0.0068682762 0.06040606 -10.031109 0 139800 -10.031109 -10.031109 0.022266331 0.063054192 -0.0031857144 0.0069305147 -10.031109 0 139900 -10.031109 -10.031109 -0.052485135 -0.025010135 -0.085580131 -0.046865138 -10.031109 0 140000 -10.031109 -10.031109 0.0049537682 0.0013525197 0.0065318705 0.0069769145 -10.031109 0 140100 -10.031109 -10.031109 0.00029234426 -0.0017567669 -0.00015198716 0.0027857869 -10.031109 0 140200 -10.031109 -10.031109 -0.00018314837 -0.00023315121 -0.00036158817 4.5294264e-05 -10.031109 0 140300 -10.031109 -10.031109 -0.00012990867 -4.8021465e-05 -0.00011745433 -0.00022425023 -10.031109 0 140400 -10.031109 -10.031109 3.5823536e-05 5.1853416e-05 4.9323678e-05 6.2935157e-06 -10.031109 0 140500 -10.031109 -10.031109 -4.5224661e-06 -9.8902864e-07 -8.3613232e-07 -1.1742237e-05 -10.031109 0 140600 -10.031109 -10.031109 -2.0380021e-06 -3.1566784e-06 -3.0513972e-06 9.4069322e-08 -10.031109 0 140667 -10.031109 -10.031109 -2.1345613e-07 -2.8315835e-07 -1.5673892e-07 -2.0047112e-07 -10.031109 0 Loop time of 9.92938 on 1 procs for 1060 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.030994593 -10.0311094471 -10.0311094471 Force two-norm initial, final = 0.0494246 2.27654e-09 Force max component initial, final = 0.0366405 7.41338e-10 Final line search alpha, max atom move = 0.5 3.70669e-10 Iterations, force evaluations = 1060 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4389 | 9.4389 | 9.4389 | 0.0 | 95.06 Neigh | 0.074293 | 0.074293 | 0.074293 | 0.0 | 0.75 Comm | 0.13025 | 0.13025 | 0.13025 | 0.0 | 1.31 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 0.03 Other | | 0.2825 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 140667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140667 -10.03124 -10.03124 -0.55056588 -10.010217 9.5267601 -1.1682409 -10.03124 0 140700 -10.031246 -10.031246 -0.090620853 -0.14977508 -0.11428192 -0.0078055631 -10.031246 0 140800 -10.031246 -10.031246 -0.00073553259 0.0034802002 0.00070813641 -0.0063949344 -10.031246 0 140900 -10.031246 -10.031246 0.0060870195 0.00476825 0.0048717855 0.0086210229 -10.031246 0 141000 -10.031246 -10.031246 -1.0186052e-05 -1.8290497e-05 -1.6248738e-05 3.9810784e-06 -10.031246 0 141100 -10.031246 -10.031246 -1.2465515e-07 1.2443913e-06 -5.8830751e-06 4.2647183e-06 -10.031246 0 141200 -10.031246 -10.031246 -1.2822726e-08 2.1252469e-07 -1.8829725e-07 -6.2695617e-08 -10.031246 0 141300 -10.031246 -10.031246 1.6552567e-08 4.4369985e-08 -1.8546918e-07 1.907569e-07 -10.031246 0 141372 -10.031246 -10.031246 -1.1484537e-10 4.4146742e-12 2.6522328e-09 -3.0011836e-09 -10.031246 0 Loop time of 6.57463 on 1 procs for 705 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0312395815 -10.031246181 -10.031246181 Force two-norm initial, final = 0.036304 1.4045e-11 Force max component initial, final = 0.0262033 7.85605e-12 Final line search alpha, max atom move = 0.5 3.92803e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3247 | 6.3247 | 6.3247 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060351 | 0.060351 | 0.060351 | 0.0 | 0.92 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 0.03 Other | | 0.1871 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 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 : 141372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141372 -10.028637 -10.028637 5.0799962 1.0230657 0.61155497 13.605368 -10.028637 0 141400 -10.028723 -10.028723 -1.9129061 -2.7800722 -0.90999196 -2.0486541 -10.028723 0 141500 -10.02873 -10.02873 0.30400866 0.084657657 0.13723773 0.6901306 -10.02873 0 141600 -10.028731 -10.028731 -0.16891535 -0.07469559 -0.17375677 -0.25829369 -10.028731 0 141700 -10.028731 -10.028731 -0.032543599 -0.082651008 0.06269713 -0.077676918 -10.028731 0 141800 -10.028731 -10.028731 0.012466099 0.021561465 0.01286423 0.0029726005 -10.028731 0 141900 -10.028731 -10.028731 0.00053624127 -0.00033679459 0.0042841174 -0.002338599 -10.028731 0 142000 -10.028731 -10.028731 -0.0029130119 -0.0049005556 -0.00047858767 -0.0033598925 -10.028731 0 142100 -10.028731 -10.028731 0.0013942711 0.00140881 0.00119969 0.0015743132 -10.028731 0 142132 -10.028731 -10.028731 1.2433547e-05 -2.6781418e-05 -2.355452e-05 8.7636581e-05 -10.028731 0 Loop time of 8.60519 on 1 procs for 760 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0286369856 -10.028731324 -10.028731324 Force two-norm initial, final = 0.0366514 3.70129e-07 Force max component initial, final = 0.0356135 2.29386e-07 Final line search alpha, max atom move = 0.5 1.14693e-07 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2605 | 8.2605 | 8.2605 | 0.0 | 95.99 Neigh | 0.006325 | 0.006325 | 0.006325 | 0.0 | 0.07 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 1.39 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0025322 | 0.0025322 | 0.0025322 | 0.0 | 0.03 Other | | 0.2156 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 142132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142132 -10.026149 -10.026149 4.8644483 -8.5237834 9.5409998 13.576128 -10.026149 0 142200 -10.026246 -10.026246 -0.048316917 -0.16055542 -0.0013556193 0.016960283 -10.026246 0 142300 -10.026248 -10.026248 0.04271954 0.047693833 0.045174916 0.035289871 -10.026248 0 142400 -10.026248 -10.026248 -0.051260867 -0.077606339 -0.0090824969 -0.067093765 -10.026248 0 142500 -10.026248 -10.026248 0.045097855 0.02990579 0.059261739 0.046126037 -10.026248 0 142600 -10.026248 -10.026248 -0.010270823 -0.013092863 -0.016075629 -0.0016439769 -10.026248 0 142700 -10.026248 -10.026248 0.00083573363 0.0024059382 0.00078254136 -0.0006812787 -10.026248 0 142705 -10.026248 -10.026248 -0.00015579236 -0.00039901872 -0.00082000946 0.00075165109 -10.026248 0 Loop time of 7.61831 on 1 procs for 573 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0261492706 -10.0262482474 -10.0262482474 Force two-norm initial, final = 0.0495086 3.13423e-06 Force max component initial, final = 0.0355429 2.14676e-06 Final line search alpha, max atom move = 1 2.14676e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3376 | 7.3376 | 7.3376 | 0.0 | 96.32 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 0.13 Comm | 0.07289 | 0.07289 | 0.07289 | 0.0 | 0.96 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 0.03 Other | | 0.1953 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 142705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142705 -10.022539 -10.022539 7.1477382 -7.4425272 9.221107 19.664635 -10.022539 0 142800 -10.022729 -10.022729 -0.15243151 -0.39953981 -0.14577227 0.088017565 -10.022729 0 142900 -10.02273 -10.02273 -0.15073742 -0.29398254 -0.1302112 -0.028018523 -10.02273 0 143000 -10.022731 -10.022731 -0.17011278 0.023017978 -0.14476505 -0.38859125 -10.022731 0 143100 -10.022732 -10.022732 -0.00013860497 0.0059478804 -0.09200902 0.085645325 -10.022732 0 143200 -10.022732 -10.022732 0.00023411866 -0.00039149391 0.0004554024 0.00063844748 -10.022732 0 143300 -10.022732 -10.022732 0.0003261661 0.00028677644 0.00043383972 0.00025788214 -10.022732 0 143308 -10.022732 -10.022732 -4.3199877e-05 -0.0001432176 -6.3702096e-06 1.9988176e-05 -10.022732 0 Loop time of 6.71504 on 1 procs for 603 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0225391627 -10.0227320427 -10.0227320427 Force two-norm initial, final = 0.0612317 4.7825e-07 Force max component initial, final = 0.051491 3.75171e-07 Final line search alpha, max atom move = 1 3.75171e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3898 | 6.3898 | 6.3898 | 0.0 | 95.16 Neigh | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.39 Comm | 0.073583 | 0.073583 | 0.073583 | 0.0 | 1.10 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.03 Other | | 0.2231 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 143308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143308 -10.018721 -10.018721 7.6378054 -6.4733429 8.2996321 21.087127 -10.018721 0 143400 -10.018934 -10.018934 -0.2089741 -0.71750381 0.26539764 -0.17481613 -10.018934 0 143500 -10.018938 -10.018938 -0.048754547 0.27337973 -0.38746112 -0.032182243 -10.018938 0 143600 -10.01894 -10.01894 -0.047580875 0.26311932 -0.30352003 -0.10234191 -10.01894 0 143700 -10.018942 -10.018942 0.0011984889 0.010900435 -0.074172634 0.066867666 -10.018942 0 143800 -10.018942 -10.018942 0.0021738212 -0.0022926699 0.0029494769 0.0058646565 -10.018942 0 143900 -10.018942 -10.018942 0.0016410955 0.0015071214 0.0013963654 0.0020197996 -10.018942 0 144000 -10.018942 -10.018942 0.0003136846 0.00061925918 0.00019513239 0.00012666225 -10.018942 0 144100 -10.018942 -10.018942 -9.7754916e-06 3.8172571e-05 -7.3051132e-05 5.5520861e-06 -10.018942 0 144200 -10.018942 -10.018942 2.8539252e-05 7.5234741e-06 4.7051018e-05 3.1043265e-05 -10.018942 0 144300 -10.018942 -10.018942 1.6519915e-07 2.0441082e-08 3.3651726e-07 1.386391e-07 -10.018942 0 144365 -10.018942 -10.018942 -4.8433067e-10 -2.0773392e-10 3.5525318e-10 -1.6005113e-09 -10.018942 0 Loop time of 10.6849 on 1 procs for 1057 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0187211169 -10.0189422681 -10.0189422681 Force two-norm initial, final = 0.0629941 6.9981e-11 Force max component initial, final = 0.0552286 1.27167e-11 Final line search alpha, max atom move = 0.5 6.35834e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 95.70 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.16 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 1.04 Output | 0.012765 | 0.012765 | 0.012765 | 0.0 | 0.12 Modify | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 0.03 Other | | 0.3152 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 144365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144365 -10.015209 -10.015209 7.344227 -5.0681564 7.0928634 20.007974 -10.015209 0 144400 -10.01539 -10.01539 0.45252358 -1.5746024 1.2285047 1.7036685 -10.01539 0 144500 -10.015403 -10.015403 0.0066682857 -0.018377961 0.026937055 0.011445763 -10.015403 0 144600 -10.015404 -10.015404 0.00013223614 0.014431273 -0.018784752 0.0047501881 -10.015404 0 144700 -10.015404 -10.015404 -0.00063987679 0.019195252 -0.022088482 0.00097359905 -10.015404 0 144800 -10.015404 -10.015404 0.00043460306 0.00045300169 0.00034449362 0.00050631387 -10.015404 0 144900 -10.015404 -10.015404 -0.00028853083 -0.0005171905 -0.00033348746 -1.4914542e-05 -10.015404 0 145000 -10.015404 -10.015404 2.2998967e-07 1.2155034e-06 5.0884392e-07 -1.0343783e-06 -10.015404 0 145063 -10.015404 -10.015404 1.0918857e-06 9.4958391e-07 7.5144805e-07 1.5746252e-06 -10.015404 0 Loop time of 7.37726 on 1 procs for 698 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0152090003 -10.0154035416 -10.0154035416 Force two-norm initial, final = 0.0583699 5.28903e-09 Force max component initial, final = 0.0524155 4.12493e-09 Final line search alpha, max atom move = 1 4.12493e-09 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0925 | 7.0925 | 7.0925 | 0.0 | 96.14 Neigh | 0.012983 | 0.012983 | 0.012983 | 0.0 | 0.18 Comm | 0.080818 | 0.080818 | 0.080818 | 0.0 | 1.10 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.03 Other | | 0.1885 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145063 -10.012295 -10.012295 6.1027798 -3.8408111 5.4145795 16.734571 -10.012295 0 145100 -10.012418 -10.012418 -0.58979381 -0.66721051 -2.1873199 1.085149 -10.012418 0 145200 -10.012432 -10.012432 0.037021238 0.061431485 -0.0088941002 0.058526331 -10.012432 0 145300 -10.012432 -10.012432 0.070615269 0.067909696 0.123288 0.020648113 -10.012432 0 145400 -10.012432 -10.012432 0.01470089 0.0058528898 0.024331232 0.01391855 -10.012432 0 145500 -10.012432 -10.012432 -0.00025654235 -0.021241192 0.01332406 0.0071475044 -10.012432 0 145600 -10.012432 -10.012432 -0.0010702838 -0.0046908377 0.0014599847 2.0001506e-05 -10.012432 0 145700 -10.012432 -10.012432 -0.00084461926 -0.0018413083 -0.0001285922 -0.00056395724 -10.012432 0 145800 -10.012432 -10.012432 0.000148155 3.1812779e-05 0.00027761062 0.00013504159 -10.012432 0 145900 -10.012432 -10.012432 7.0249713e-06 -1.5472662e-05 1.8036361e-05 1.8511214e-05 -10.012432 0 145937 -10.012432 -10.012432 -1.145743e-05 -1.3245793e-05 2.0017729e-05 -4.1144226e-05 -10.012432 0 Loop time of 10.9394 on 1 procs for 874 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0122954017 -10.0124323697 -10.0124323697 Force two-norm initial, final = 0.0481859 1.25212e-07 Force max component initial, final = 0.0438511 1.07811e-07 Final line search alpha, max atom move = 1 1.07811e-07 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 96.56 Neigh | 0.010015 | 0.010015 | 0.010015 | 0.0 | 0.09 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 1.11 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Modify | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.03 Other | | 0.2412 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 145937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145937 -10.010123 -10.010123 4.5877189 -2.6600545 3.8631528 12.560059 -10.010123 0 146000 -10.010199 -10.010199 0.030290409 0.11507607 -0.042677916 0.018473073 -10.010199 0 146100 -10.010201 -10.010201 0.010350572 0.010825014 0.0095781029 0.010648598 -10.010201 0 146200 -10.010201 -10.010201 0.01257533 0.019342776 0.017081124 0.0013020908 -10.010201 0 146300 -10.010201 -10.010201 8.9371147e-08 2.8085717e-06 -1.0295812e-07 -2.4375001e-06 -10.010201 0 146353 -10.010201 -10.010201 0.00015034431 7.5437409e-05 3.0999686e-05 0.00034459584 -10.010201 0 Loop time of 4.21159 on 1 procs for 416 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0101231795 -10.0102010337 -10.0102010337 Force two-norm initial, final = 0.0358945 9.46908e-07 Force max component initial, final = 0.0329192 9.03151e-07 Final line search alpha, max atom move = 1 9.03151e-07 Iterations, force evaluations = 416 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9492 | 3.9492 | 3.9492 | 0.0 | 93.77 Neigh | 0.042947 | 0.042947 | 0.042947 | 0.0 | 1.02 Comm | 0.037305 | 0.037305 | 0.037305 | 0.0 | 0.89 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.03 Other | | 0.1806 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 146353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146353 -10.008772 -10.008772 2.8574797 -1.7482821 2.4558932 7.864828 -10.008772 0 146400 -10.008802 -10.008802 0.099494633 0.31216557 0.10309665 -0.11677833 -10.008802 0 146500 -10.008803 -10.008803 -0.016053631 0.12440939 0.034858711 -0.20742899 -10.008803 0 146600 -10.008803 -10.008803 -0.035744056 -0.03541504 -0.0017552362 -0.070061892 -10.008803 0 146700 -10.008803 -10.008803 -0.028863783 -0.038625359 -0.022979963 -0.024986027 -10.008803 0 146800 -10.008803 -10.008803 -0.00021745749 -6.6331242e-05 -0.0007699909 0.00018394967 -10.008803 0 146900 -10.008803 -10.008803 1.8839498e-05 2.137615e-05 -1.4659538e-05 4.9801882e-05 -10.008803 0 147000 -10.008803 -10.008803 5.6129584e-06 1.9827898e-05 -2.1904226e-06 -7.986004e-07 -10.008803 0 147083 -10.008803 -10.008803 -5.4406383e-09 -1.0986381e-08 1.650402e-09 -6.9859364e-09 -10.008803 0 Loop time of 7.94051 on 1 procs for 730 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0087723827 -10.0088030747 -10.0088030747 Force two-norm initial, final = 0.0225462 7.08604e-11 Force max component initial, final = 0.0206167 2.88033e-11 Final line search alpha, max atom move = 0.5 1.44017e-11 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5913 | 7.5913 | 7.5913 | 0.0 | 95.60 Neigh | 0.0058277 | 0.0058277 | 0.0058277 | 0.0 | 0.07 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 1.35 Output | 0.0132 | 0.0132 | 0.0132 | 0.0 | 0.17 Modify | 0.0026467 | 0.0026467 | 0.0026467 | 0.0 | 0.03 Other | | 0.22 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 147083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147083 -10.00827 -10.00827 0.97241678 -0.83770544 0.83857747 2.9163783 -10.00827 0 147100 -10.008274 -10.008274 -0.19544844 -0.22961986 -0.22229714 -0.13442832 -10.008274 0 147200 -10.008274 -10.008274 0.084863132 0.10723183 0.11692656 0.030431007 -10.008274 0 147300 -10.008274 -10.008274 -0.0091300885 -4.2370951e-05 -0.018175475 -0.0091724199 -10.008274 0 147400 -10.008275 -10.008275 0.011483149 -0.016499259 0.0084742846 0.042474423 -10.008275 0 147500 -10.008275 -10.008275 -0.0013169164 -0.00047873034 -0.0022244652 -0.0012475536 -10.008275 0 147600 -10.008275 -10.008275 -0.00017592718 -0.00022530278 -0.00011950473 -0.00018297403 -10.008275 0 147651 -10.008275 -10.008275 -1.1567903e-06 -1.8751724e-06 -3.4791561e-06 1.8839576e-06 -10.008275 0 Loop time of 6.18236 on 1 procs for 568 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0082701304 -10.0082745206 -10.0082745206 Force two-norm initial, final = 0.00843073 1.29219e-08 Force max component initial, final = 0.00764575 9.12144e-09 Final line search alpha, max atom move = 1 9.12144e-09 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8988 | 5.8988 | 5.8988 | 0.0 | 95.41 Neigh | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.04 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 1.00 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.03 Other | | 0.2167 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 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 : 147651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147651 -10.008627 -10.008627 -0.74178167 0.47967022 -0.6894651 -2.0155501 -10.008627 0 147700 -10.008629 -10.008629 -0.20514418 -0.22045355 -0.12423973 -0.27073926 -10.008629 0 147800 -10.008629 -10.008629 0.069103552 0.077649757 0.10616775 0.023493146 -10.008629 0 147900 -10.008629 -10.008629 -0.002783735 -0.0052583849 -0.0023630411 -0.00072977893 -10.008629 0 148000 -10.008629 -10.008629 0.0030122031 0.0039288339 0.006880156 -0.0017723805 -10.008629 0 148100 -10.008629 -10.008629 0.00015675546 8.5900676e-05 0.00027855436 0.00010581133 -10.008629 0 148167 -10.008629 -10.008629 0.00026638939 0.00027088208 0.00026859589 0.0002596902 -10.008629 0 Loop time of 6.42032 on 1 procs for 516 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0086272174 -10.0086290844 -10.0086290844 Force two-norm initial, final = 0.00582581 1.21408e-06 Force max component initial, final = 0.00528428 7.10161e-07 Final line search alpha, max atom move = 1 7.10161e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1792 | 6.1792 | 6.1792 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.93 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.03 Other | | 0.1793 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 148167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148167 -10.009838 -10.009838 -2.2659553 1.637967 -1.9238397 -6.5119932 -10.009838 0 148200 -10.009859 -10.009859 0.062666984 -0.81630199 0.63063645 0.37366649 -10.009859 0 148300 -10.00986 -10.00986 0.0018360331 0.020334274 -0.025746632 0.010920458 -10.00986 0 148400 -10.00986 -10.00986 -0.0055216326 -0.0063232653 -0.023474677 0.013233045 -10.00986 0 148500 -10.00986 -10.00986 -0.00032552116 -0.0017014006 0.00083017646 -0.00010533931 -10.00986 0 148527 -10.00986 -10.00986 1.1503107e-07 2.3503837e-06 1.827821e-05 -2.0283501e-05 -10.00986 0 Loop time of 4.77485 on 1 procs for 360 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0098375383 -10.0098596071 -10.0098596071 Force two-norm initial, final = 0.018697 2.63921e-07 Force max component initial, final = 0.0170724 5.31776e-08 Final line search alpha, max atom move = 0.5 2.65888e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4941 | 4.4941 | 4.4941 | 0.0 | 94.12 Neigh | 0.0069187 | 0.0069187 | 0.0069187 | 0.0 | 0.14 Comm | 0.072151 | 0.072151 | 0.072151 | 0.0 | 1.51 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017292 | 0.017292 | 0.017292 | 0.0 | 0.36 Other | | 0.1842 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148527 -10.011876 -10.011876 -4.0984017 2.1572927 -3.3655675 -11.08693 -10.011876 0 148600 -10.011939 -10.011939 -0.04524415 -0.010357083 -0.025406182 -0.099969184 -10.011939 0 148700 -10.011939 -10.011939 0.024654517 0.028307977 0.02252837 0.023127203 -10.011939 0 148800 -10.011939 -10.011939 0.0062790402 0.0065266451 0.0012822044 0.011028271 -10.011939 0 148900 -10.011939 -10.011939 -8.6317982e-05 -0.00018975613 -0.00019832991 0.0001291321 -10.011939 0 149000 -10.011939 -10.011939 9.3395395e-07 -3.1124323e-06 -2.3979029e-06 8.312197e-06 -10.011939 0 149100 -10.011939 -10.011939 3.0837306e-07 7.6352475e-08 1.2824209e-07 7.2052461e-07 -10.011939 0 149200 -10.011939 -10.011939 1.1210065e-09 4.0768063e-10 8.1704594e-10 2.1382931e-09 -10.011939 0 149244 -10.011939 -10.011939 -1.7773667e-10 -1.380164e-10 -2.3335671e-10 -1.6183691e-10 -10.011939 0 Loop time of 8.29409 on 1 procs for 717 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0118756487 -10.0119392332 -10.0119392332 Force two-norm initial, final = 0.0315368 9.72246e-13 Force max component initial, final = 0.0290639 6.11652e-13 Final line search alpha, max atom move = 1 6.11652e-13 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9069 | 7.9069 | 7.9069 | 0.0 | 95.33 Neigh | 0.043751 | 0.043751 | 0.043751 | 0.0 | 0.53 Comm | 0.097306 | 0.097306 | 0.097306 | 0.0 | 1.17 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.014712 | 0.014712 | 0.014712 | 0.0 | 0.18 Other | | 0.2312 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 149244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149244 -10.014668 -10.014668 -5.3105136 3.3968103 -4.6228259 -14.705525 -10.014668 0 149300 -10.014779 -10.014779 -0.31674803 -0.23577332 -0.22407224 -0.49039852 -10.014779 0 149400 -10.014781 -10.014781 -0.14167065 -0.11673337 -0.027294477 -0.28098409 -10.014781 0 149500 -10.014782 -10.014782 -0.14363854 -0.09345939 -0.15359335 -0.18386288 -10.014782 0 149600 -10.014783 -10.014783 -0.032801624 -0.41656038 -0.34211966 0.66027517 -10.014783 0 149700 -10.014784 -10.014784 -0.0030591808 -0.019827972 0.00018646531 0.010463964 -10.014784 0 149800 -10.014784 -10.014784 -5.2924204e-05 -0.00013831866 -0.00033607271 0.00031561876 -10.014784 0 149900 -10.014784 -10.014784 -1.2821441e-07 1.257582e-06 -1.0390779e-06 -6.031473e-07 -10.014784 0 149950 -10.014784 -10.014784 2.1222509e-09 1.3326589e-08 2.0086558e-09 -8.9684918e-09 -10.014784 0 Loop time of 8.18965 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0146675314 -10.0147841146 -10.0147841146 Force two-norm initial, final = 0.0422477 9.26268e-10 Force max component initial, final = 0.0385439 2.20499e-10 Final line search alpha, max atom move = 0.5 1.10249e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8301 | 7.8301 | 7.8301 | 0.0 | 95.61 Neigh | 0.014526 | 0.014526 | 0.014526 | 0.0 | 0.18 Comm | 0.071537 | 0.071537 | 0.071537 | 0.0 | 0.87 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.014436 | 0.014436 | 0.014436 | 0.0 | 0.18 Other | | 0.2588 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149950 -10.018072 -10.018072 -6.360671 4.4424225 -5.9235076 -17.600928 -10.018072 0 150000 -10.01823 -10.01823 -0.066508117 0.47950919 -0.5153791 -0.16365444 -10.01823 0 150100 -10.018237 -10.018237 0.27146053 -0.040316262 0.61088079 0.24381706 -10.018237 0 150200 -10.018242 -10.018242 -0.080445622 0.16540922 0.10932431 -0.51607039 -10.018242 0 150300 -10.018242 -10.018242 -0.036629412 -0.030552782 0.03009313 -0.10942859 -10.018242 0 150400 -10.018243 -10.018243 0.13125946 0.14022136 0.14818259 0.10537442 -10.018243 0 150500 -10.018243 -10.018243 -0.02711063 -0.015304965 -0.038494878 -0.027532047 -10.018243 0 150600 -10.018243 -10.018243 0.0027914251 0.0016640162 0.0045747501 0.002135509 -10.018243 0 150700 -10.018243 -10.018243 -9.2621799e-05 0.0033999909 -0.00077784583 -0.0029000105 -10.018243 0 150775 -10.018243 -10.018243 4.2345268e-05 7.83023e-06 7.0180244e-05 4.9025329e-05 -10.018243 0 Loop time of 9.99597 on 1 procs for 825 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0180719143 -10.0182430882 -10.0182430882 Force two-norm initial, final = 0.0510882 2.68804e-07 Force max component initial, final = 0.0461236 1.83875e-07 Final line search alpha, max atom move = 1 1.83875e-07 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5187 | 9.5187 | 9.5187 | 0.0 | 95.23 Neigh | 0.016188 | 0.016188 | 0.016188 | 0.0 | 0.16 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 1.43 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0028825 | 0.0028825 | 0.0028825 | 0.0 | 0.03 Other | | 0.3153 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150775 -10.021837 -10.021837 -6.8900347 5.535621 -7.1438575 -19.061868 -10.021837 0 150800 -10.022013 -10.022013 -0.71991588 -0.15964727 -1.4892403 -0.5108601 -10.022013 0 150900 -10.022041 -10.022041 -0.035403588 -0.064500194 0.098364362 -0.14007493 -10.022041 0 151000 -10.022042 -10.022042 -0.010548675 -0.07435065 -0.10702568 0.14973031 -10.022042 0 151100 -10.022042 -10.022042 0.0026645691 -0.067673199 0.033563685 0.042103222 -10.022042 0 151200 -10.022042 -10.022042 -0.007612162 -0.026928939 0.0038490035 0.00024344922 -10.022042 0 151300 -10.022042 -10.022042 -0.00010435344 -3.4366779e-05 -0.00011305874 -0.0001656348 -10.022042 0 151400 -10.022042 -10.022042 -9.2106512e-07 -2.4836454e-06 -1.7488285e-06 1.4692785e-06 -10.022042 0 151500 -10.022042 -10.022042 1.7461014e-09 -2.4162037e-09 8.0086061e-09 -3.5409811e-10 -10.022042 0 151600 -10.022042 -10.022042 -1.0446348e-10 -4.3362437e-11 -2.7118975e-10 1.1617324e-12 -10.022042 0 151602 -10.022042 -10.022042 3.2752779e-09 3.9142149e-09 3.3877697e-09 2.5238492e-09 -10.022042 0 Loop time of 8.914 on 1 procs for 827 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0218374929 -10.0220418048 -10.0220418048 Force two-norm initial, final = 0.0563996 1.51256e-11 Force max component initial, final = 0.0499399 1.02507e-11 Final line search alpha, max atom move = 1 1.02507e-11 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5003 | 8.5003 | 8.5003 | 0.0 | 95.36 Neigh | 0.041641 | 0.041641 | 0.041641 | 0.0 | 0.47 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 1.35 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0026305 | 0.0026305 | 0.0026305 | 0.0 | 0.03 Other | | 0.2489 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151602 -10.025512 -10.025512 -6.7442828 6.5277061 -8.191227 -18.569327 -10.025512 0 151700 -10.025703 -10.025703 0.27056311 0.1744347 0.09732041 0.53993423 -10.025703 0 151800 -10.025704 -10.025704 -0.11067709 -0.13654677 -0.12851307 -0.066971433 -10.025704 0 151900 -10.025705 -10.025705 -0.046361452 -0.030806778 -0.068113415 -0.040164165 -10.025705 0 152000 -10.025705 -10.025705 0.0055879179 0.012481488 0.0026181188 0.0016641468 -10.025705 0 152100 -10.025705 -10.025705 0.00011105474 0.00021853775 -2.4661486e-05 0.00013928795 -10.025705 0 152200 -10.025705 -10.025705 8.3451437e-06 8.4895209e-06 6.7955676e-06 9.7503427e-06 -10.025705 0 152274 -10.025705 -10.025705 2.0366327e-07 -5.4153037e-08 4.6980221e-07 1.9534063e-07 -10.025705 0 Loop time of 6.57077 on 1 procs for 672 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0255121617 -10.0257048114 -10.0257048114 Force two-norm initial, final = 0.056887 2.28687e-09 Force max component initial, final = 0.0486371 1.23037e-09 Final line search alpha, max atom move = 1 1.23037e-09 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.311 | 6.311 | 6.311 | 0.0 | 96.05 Neigh | 0.0092859 | 0.0092859 | 0.0092859 | 0.0 | 0.14 Comm | 0.071742 | 0.071742 | 0.071742 | 0.0 | 1.09 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.01 Modify | 0.0027537 | 0.0027537 | 0.0027537 | 0.0 | 0.04 Other | | 0.1754 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 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 : 152274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152274 -10.028402 -10.028402 -5.0137219 7.8358134 -8.7775583 -14.099421 -10.028402 0 152300 -10.028501 -10.028501 -0.086495239 0.63307788 0.43934336 -1.331907 -10.028501 0 152400 -10.028517 -10.028517 -0.002182997 -0.13144145 0.37880421 -0.25391175 -10.028517 0 152500 -10.028518 -10.028518 0.034094142 0.080247179 -0.089143676 0.11117892 -10.028518 0 152600 -10.028518 -10.028518 0.050736904 0.061636997 -0.0046932806 0.095266995 -10.028518 0 152700 -10.028519 -10.028519 -0.10565712 -0.0896505 -0.11156655 -0.11575431 -10.028519 0 152800 -10.028519 -10.028519 -0.025910502 -0.035489844 -0.041735927 -0.00050573373 -10.028519 0 152900 -10.028519 -10.028519 -0.011676015 -0.0074401659 -0.025194752 -0.0023931267 -10.028519 0 153000 -10.028519 -10.028519 0.00013072226 0.0027665375 -0.0014386819 -0.00093568877 -10.028519 0 153058 -10.028519 -10.028519 -2.6026268e-06 -1.2867753e-05 3.9937773e-06 1.0660953e-06 -10.028519 0 Loop time of 9.39549 on 1 procs for 784 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0284018727 -10.0285188177 -10.0285188177 Force two-norm initial, final = 0.0488233 8.54317e-08 Force max component initial, final = 0.0369204 3.36812e-08 Final line search alpha, max atom move = 0.5 1.68406e-08 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8132 | 8.8132 | 8.8132 | 0.0 | 93.80 Neigh | 0.017001 | 0.017001 | 0.017001 | 0.0 | 0.18 Comm | 0.094605 | 0.094605 | 0.094605 | 0.0 | 1.01 Output | 0.016102 | 0.016102 | 0.016102 | 0.0 | 0.17 Modify | 0.011821 | 0.011821 | 0.011821 | 0.0 | 0.13 Other | | 0.4427 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153058 -10.029579 -10.029579 -1.8225294 8.7173731 -8.869852 -5.3151092 -10.029579 0 153100 -10.0296 -10.0296 0.10483894 0.31632034 0.31935554 -0.32115905 -10.0296 0 153200 -10.029601 -10.029601 -0.0099618203 0.075184945 -0.093098851 -0.011971555 -10.029601 0 153300 -10.029601 -10.029601 -0.033360032 -0.10002975 -0.046839988 0.046789643 -10.029601 0 153400 -10.029601 -10.029601 -0.030130935 0.029683688 -0.04012819 -0.079948304 -10.029601 0 153500 -10.029601 -10.029601 0.0016159289 0.00088538535 0.0037369789 0.00022542254 -10.029601 0 153600 -10.029601 -10.029601 -0.0030498814 -0.005529029 -0.00014132853 -0.0034792867 -10.029601 0 153700 -10.029601 -10.029601 -4.9909667e-05 0.0019100331 -0.0055116038 0.0034518417 -10.029601 0 153764 -10.029601 -10.029601 -7.1537963e-07 7.7157234e-07 -8.9062808e-06 5.9885696e-06 -10.029601 0 Loop time of 6.68156 on 1 procs for 706 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.029578684 -10.0296011119 -10.0296011119 Force two-norm initial, final = 0.0355697 3.88025e-07 Force max component initial, final = 0.0232222 8.17057e-08 Final line search alpha, max atom move = 0.5 4.08528e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.359 | 6.359 | 6.359 | 0.0 | 95.17 Neigh | 0.0072737 | 0.0072737 | 0.0072737 | 0.0 | 0.11 Comm | 0.099071 | 0.099071 | 0.099071 | 0.0 | 1.48 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.03 Other | | 0.2138 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 153764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153764 -10.028152 -10.028152 2.7752801 9.1989391 -8.121202 7.2481032 -10.028152 0 153800 -10.028183 -10.028183 0.036801396 0.010598074 -0.07248551 0.17229163 -10.028183 0 153900 -10.028184 -10.028184 0.014347069 0.029725074 0.053550121 -0.040233987 -10.028184 0 154000 -10.028184 -10.028184 0.025855016 -0.021578583 0.052187724 0.046955907 -10.028184 0 154100 -10.028184 -10.028184 -0.010189963 -0.015020683 -0.0071432386 -0.0084059667 -10.028184 0 154200 -10.028184 -10.028184 0.0030652497 0.0022484308 0.0034724927 0.0034748255 -10.028184 0 154300 -10.028184 -10.028184 0.0027457985 0.0028993826 0.0049841899 0.00035382281 -10.028184 0 154400 -10.028184 -10.028184 0.00050995223 0.00076235081 0.0023083091 -0.0015408032 -10.028184 0 154421 -10.028184 -10.028184 3.508536e-05 -0.00068379884 -0.0009469676 0.0017360225 -10.028184 0 Loop time of 7.38743 on 1 procs for 657 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281521193 -10.0281843642 -10.0281843642 Force two-norm initial, final = 0.0375656 5.49658e-06 Force max component initial, final = 0.0240823 4.5447e-06 Final line search alpha, max atom move = 1 4.5447e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0888 | 7.0888 | 7.0888 | 0.0 | 95.96 Neigh | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 0.05 Comm | 0.068028 | 0.068028 | 0.068028 | 0.0 | 0.92 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.03 Other | | 0.2247 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 154421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154421 -10.023797 -10.023797 8.2745132 8.8330535 -6.5794603 22.569946 -10.023797 0 154500 -10.024052 -10.024052 0.11373954 0.064703034 -0.043618331 0.32013392 -10.024052 0 154600 -10.024054 -10.024054 0.043659554 0.10006459 -0.020603437 0.051517513 -10.024054 0 154700 -10.024054 -10.024054 0.0010590595 0.0019155903 0.00044567065 0.0008159176 -10.024054 0 154800 -10.024054 -10.024054 -0.0020200999 -0.0017297566 -0.008616569 0.004286026 -10.024054 0 154900 -10.024054 -10.024054 0.00011261452 -3.2082618e-05 6.2000437e-05 0.00030792575 -10.024054 0 154941 -10.024054 -10.024054 0.00051721716 0.00052315317 0.00046975372 0.00055874458 -10.024054 0 Loop time of 6.13981 on 1 procs for 520 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0237967447 -10.024054139 -10.024054139 Force two-norm initial, final = 0.067141 2.3719e-06 Force max component initial, final = 0.0590921 1.46278e-06 Final line search alpha, max atom move = 1 1.46278e-06 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8542 | 5.8542 | 5.8542 | 0.0 | 95.35 Neigh | 0.033146 | 0.033146 | 0.033146 | 0.0 | 0.54 Comm | 0.064922 | 0.064922 | 0.064922 | 0.0 | 1.06 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.03 Other | | 0.1856 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 154941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154941 -10.01708 -10.01708 13.222964 7.3699109 -4.698974 36.997957 -10.01708 0 155000 -10.017699 -10.017699 0.10222847 0.073484178 0.064126482 0.16907476 -10.017699 0 155100 -10.017718 -10.017718 0.057768366 -0.076761717 0.16909523 0.080971584 -10.017718 0 155200 -10.017718 -10.017718 -0.040360521 -0.031029509 -0.037083622 -0.052968432 -10.017718 0 155300 -10.017718 -10.017718 0.010332947 0.0054249976 -0.0010769754 0.026650818 -10.017718 0 155400 -10.017718 -10.017718 0.004441455 0.00079829396 0.0071680033 0.0053580676 -10.017718 0 155426 -10.017718 -10.017718 -0.00060595362 -0.00061830407 -0.00054418217 -0.00065537462 -10.017718 0 Loop time of 6.13533 on 1 procs for 485 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0170795788 -10.0177180983 -10.0177180983 Force two-norm initial, final = 0.101941 2.88344e-06 Force max component initial, final = 0.0968929 1.71616e-06 Final line search alpha, max atom move = 1 1.71616e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8609 | 5.8609 | 5.8609 | 0.0 | 95.53 Neigh | 0.053883 | 0.053883 | 0.053883 | 0.0 | 0.88 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 1.08 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.03 Other | | 0.1524 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 155426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155426 -10.009131 -10.009131 16.209622 5.1862142 -2.966245 46.408896 -10.009131 0 155500 -10.010083 -10.010083 0.077753369 0.35514811 -0.036727974 -0.085160024 -10.010083 0 155600 -10.010092 -10.010092 0.015112542 0.023454171 0.025617679 -0.0037342232 -10.010092 0 155700 -10.010092 -10.010092 -0.05998957 -0.074717645 -0.076138245 -0.029112819 -10.010092 0 155800 -10.010092 -10.010092 -0.0019448728 0.0023506844 -0.002690619 -0.0054946837 -10.010092 0 155900 -10.010092 -10.010092 0.00062978745 0.00094677074 0.0001416452 0.0008009464 -10.010092 0 156000 -10.010092 -10.010092 -0.00024465711 -0.00018905617 -0.00047986127 -6.5053889e-05 -10.010092 0 156048 -10.010092 -10.010092 0.00029119496 0.00012740692 0.00044770024 0.00029847772 -10.010092 0 Loop time of 6.48818 on 1 procs for 622 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0091309122 -10.0100916567 -10.0100916567 Force two-norm initial, final = 0.125606 1.45932e-06 Force max component initial, final = 0.121591 1.17362e-06 Final line search alpha, max atom move = 1 1.17362e-06 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1806 | 6.1806 | 6.1806 | 0.0 | 95.26 Neigh | 0.094447 | 0.094447 | 0.094447 | 0.0 | 1.46 Comm | 0.067829 | 0.067829 | 0.067829 | 0.0 | 1.05 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.03 Other | | 0.1432 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 156048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156048 -10.000962 -10.000962 17.492543 3.0780505 -1.6058238 51.005403 -10.000962 0 156100 -10.002026 -10.002026 0.49705094 0.16439245 0.26554924 1.0612111 -10.002026 0 156200 -10.002077 -10.002077 -0.016405249 -0.038261321 0.0033824891 -0.014336915 -10.002077 0 156300 -10.002077 -10.002077 -0.003669433 0.015494865 -0.014373718 -0.012129446 -10.002077 0 156400 -10.002077 -10.002077 -0.0020977059 -0.0042694558 -0.0038911812 0.0018675193 -10.002077 0 156500 -10.002077 -10.002077 -0.0013462981 0.0093768645 0.01605086 -0.029466619 -10.002077 0 156600 -10.002077 -10.002077 -3.142515e-05 3.9611933e-05 4.2430903e-05 -0.00017631829 -10.002077 0 156700 -10.002077 -10.002077 6.3714358e-07 2.8203814e-06 2.8114287e-06 -3.7203794e-06 -10.002077 0 156752 -10.002077 -10.002077 3.3401998e-08 2.5480888e-07 2.767038e-07 -4.3130669e-07 -10.002077 0 Loop time of 7.5633 on 1 procs for 704 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0009618487 -10.0020768641 -10.0020768641 Force two-norm initial, final = 0.137224 2.94756e-09 Force max component initial, final = 0.133705 1.13052e-09 Final line search alpha, max atom move = 0.5 5.65262e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2454 | 7.2454 | 7.2454 | 0.0 | 95.80 Neigh | 0.051708 | 0.051708 | 0.051708 | 0.0 | 0.68 Comm | 0.076226 | 0.076226 | 0.076226 | 0.0 | 1.01 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.03 Other | | 0.1876 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 156752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156752 -9.9932313 -9.9932313 17.118431 1.1367815 -0.69849397 50.917006 -9.9932313 0 156800 -9.9942663 -9.9942663 -0.12339968 0.089889725 -0.074727743 -0.38536101 -9.9942663 0 156900 -9.994315 -9.994315 0.64469808 1.0581669 0.029880279 0.84604711 -9.994315 0 157000 -9.9943156 -9.9943156 -0.11460332 -0.1286895 -0.10148407 -0.11363638 -9.9943156 0 157100 -9.9943156 -9.9943156 -0.0071980054 -0.0090598184 -0.0058957041 -0.0066384936 -9.9943156 0 157200 -9.9943156 -9.9943156 9.583032e-05 0.00024592344 -3.6583516e-05 7.8151034e-05 -9.9943156 0 157266 -9.9943156 -9.9943156 -0.00015417116 -0.00033185371 -6.2671128e-05 -6.7988635e-05 -9.9943156 0 Loop time of 5.07816 on 1 procs for 514 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99323129885 -9.99431562743 -9.99431562743 Force two-norm initial, final = 0.136714 9.05565e-07 Force max component initial, final = 0.133553 8.71066e-07 Final line search alpha, max atom move = 1 8.71066e-07 Iterations, force evaluations = 514 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8393 | 4.8393 | 4.8393 | 0.0 | 95.30 Neigh | 0.031112 | 0.031112 | 0.031112 | 0.0 | 0.61 Comm | 0.082812 | 0.082812 | 0.082812 | 0.0 | 1.63 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.03 Other | | 0.1231 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 157266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157266 -9.9862291 -9.9862291 15.63041 -0.69333581 -0.20068332 47.78525 -9.9862291 0 157300 -9.9871059 -9.9871059 -1.2529938 -1.3023226 -2.0095174 -0.44714143 -9.9871059 0 157400 -9.9871763 -9.9871763 -0.11377705 0.52438649 -1.287331 0.42161336 -9.9871763 0 157500 -9.9871804 -9.9871804 0.13744453 -0.13441085 0.18940719 0.35733725 -9.9871804 0 157600 -9.9871829 -9.9871829 0.0062115967 0.029834532 -0.0078537511 -0.0033459904 -9.9871829 0 157700 -9.9871829 -9.9871829 -0.0019710223 -0.00085271916 0.0018003183 -0.006860666 -9.9871829 0 157800 -9.9871829 -9.9871829 0.00030873015 -0.00058454063 -0.00064434986 0.0021550809 -9.9871829 0 157900 -9.9871829 -9.9871829 -5.3577386e-06 0.00016069542 5.9775811e-05 -0.00023654445 -9.9871829 0 157972 -9.9871829 -9.9871829 -2.2875425e-09 1.2423232e-07 -1.4692802e-07 1.5833081e-08 -9.9871829 0 Loop time of 7.28158 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98622909348 -9.98718289895 -9.98718289895 Force two-norm initial, final = 0.128281 4.25933e-09 Force max component initial, final = 0.125415 8.15709e-10 Final line search alpha, max atom move = 0.5 4.07855e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9032 | 6.9032 | 6.9032 | 0.0 | 94.80 Neigh | 0.03087 | 0.03087 | 0.03087 | 0.0 | 0.42 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 1.99 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 0.03 Other | | 0.1998 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157972 -9.9800939 -9.9800939 14.109408 -1.1849113 0.11975213 43.393382 -9.9800939 0 158000 -9.9808064 -9.9808064 1.1752831 0.14196231 -2.9448718 6.3287587 -9.9808064 0 158100 -9.9808685 -9.9808685 0.051043301 -0.12254689 -0.073725898 0.3494027 -9.9808685 0 158200 -9.9808701 -9.9808701 0.0012020545 -0.12156382 0.0079218935 0.11724809 -9.9808701 0 158300 -9.9808701 -9.9808701 0.0014835435 -0.0090561632 -0.0068363401 0.020343134 -9.9808701 0 158400 -9.9808701 -9.9808701 -0.005223 -0.0037342363 -0.0062250984 -0.0057096653 -9.9808701 0 158500 -9.9808701 -9.9808701 -3.8961765e-05 -3.5598114e-05 1.0465503e-05 -9.1752685e-05 -9.9808701 0 158600 -9.9808701 -9.9808701 9.0047009e-05 0.00021035761 9.5723338e-05 -3.5939916e-05 -9.9808701 0 158678 -9.9808701 -9.9808701 6.6749982e-09 -4.9272903e-07 3.9894225e-07 1.1381178e-07 -9.9808701 0 Loop time of 6.1849 on 1 procs for 706 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98009387341 -9.98087014316 -9.98087014316 Force two-norm initial, final = 0.116491 1.8442e-08 Force max component initial, final = 0.113955 4.01115e-09 Final line search alpha, max atom move = 0.5 2.00558e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9145 | 5.9145 | 5.9145 | 0.0 | 95.63 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 0.46 Comm | 0.07377 | 0.07377 | 0.07377 | 0.0 | 1.19 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.01 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.03 Other | | 0.1653 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 158678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158678 -9.9748306 -9.9748306 12.094681 -1.8197098 0.16789709 37.935857 -9.9748306 0 158700 -9.9753557 -9.9753557 -0.61100944 -0.41997139 2.3949671 -3.808024 -9.9753557 0 158800 -9.9754266 -9.9754266 -0.048410765 -0.17726945 -0.0680192 0.10005636 -9.9754266 0 158900 -9.975427 -9.975427 -0.036188457 -0.069865033 -0.070136953 0.031436615 -9.975427 0 159000 -9.975427 -9.975427 0.002501495 0.0038963757 0.0023728286 0.0012352805 -9.975427 0 159033 -9.975427 -9.975427 -4.7568637e-07 5.4287957e-07 2.2858876e-06 -4.2558263e-06 -9.975427 0 Loop time of 4.54662 on 1 procs for 355 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97483058513 -9.97542702086 -9.97542702086 Force two-norm initial, final = 0.101916 2.90655e-07 Force max component initial, final = 0.0996776 7.54254e-08 Final line search alpha, max atom move = 0.5 3.77127e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2671 | 4.2671 | 4.2671 | 0.0 | 93.85 Neigh | 0.056954 | 0.056954 | 0.056954 | 0.0 | 1.25 Comm | 0.066621 | 0.066621 | 0.066621 | 0.0 | 1.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.02 Other | | 0.1548 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 159033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159033 -9.9704153 -9.9704153 10.188263 -1.9370185 0.26316365 32.238645 -9.9704153 0 159100 -9.9708386 -9.9708386 -0.16058983 -0.20451806 -0.53445635 0.25720491 -9.9708386 0 159200 -9.9708491 -9.9708491 0.049311947 0.042641114 0.02688817 0.078406556 -9.9708491 0 159300 -9.9708492 -9.9708492 0.032142131 0.029805348 0.02506994 0.041551105 -9.9708492 0 159400 -9.9708492 -9.9708492 -0.0037170685 -0.0011448207 -0.020598314 0.010591929 -9.9708492 0 159500 -9.9708492 -9.9708492 0.00056666013 0.00054695158 -0.00042251671 0.0015755455 -9.9708492 0 159548 -9.9708492 -9.9708492 2.5996181e-05 -7.3408911e-07 5.9496397e-06 7.2772992e-05 -9.9708492 0 Loop time of 4.47267 on 1 procs for 515 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97041531163 -9.97084922056 -9.97084922056 Force two-norm initial, final = 0.086665 1.9225e-07 Force max component initial, final = 0.0847497 1.91307e-07 Final line search alpha, max atom move = 1 1.91307e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2854 | 4.2854 | 4.2854 | 0.0 | 95.81 Neigh | 0.027505 | 0.027505 | 0.027505 | 0.0 | 0.61 Comm | 0.038816 | 0.038816 | 0.038816 | 0.0 | 0.87 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.03 Other | | 0.1195 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 159548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159548 -9.9668065 -9.9668065 8.2449079 -2.0142812 0.26013209 26.488873 -9.9668065 0 159600 -9.9670904 -9.9670904 -0.55334752 -0.97776913 -0.35701662 -0.32525681 -9.9670904 0 159700 -9.9671033 -9.9671033 0.045645719 -0.022866761 0.057305259 0.10249866 -9.9671033 0 159800 -9.9671035 -9.9671035 0.00076781772 0.013264212 0.00020890336 -0.011169663 -9.9671035 0 159900 -9.9671036 -9.9671036 0.0075001331 0.0072031767 0.010614652 0.0046825703 -9.9671036 0 160000 -9.9671036 -9.9671036 0.0039112714 0.0066405912 0.0050092841 8.3938941e-05 -9.9671036 0 160100 -9.9671036 -9.9671036 -1.2722163e-05 -6.4789823e-05 -0.00012881147 0.00015543481 -9.9671036 0 160200 -9.9671036 -9.9671036 -5.764826e-06 -6.0795071e-06 -4.4986922e-06 -6.7162786e-06 -9.9671036 0 160249 -9.9671036 -9.9671036 2.7635984e-07 3.3344707e-07 4.7807536e-07 1.7557086e-08 -9.9671036 0 Loop time of 5.55995 on 1 procs for 701 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96680647306 -9.96710357266 -9.96710357266 Force two-norm initial, final = 0.071287 1.69253e-09 Force max component initial, final = 0.0696643 1.25772e-09 Final line search alpha, max atom move = 1 1.25772e-09 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3372 | 5.3372 | 5.3372 | 0.0 | 95.99 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.39 Comm | 0.078701 | 0.078701 | 0.078701 | 0.0 | 1.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.03 Other | | 0.1206 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 160249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160249 -9.963964 -9.963964 6.4515487 -1.7848015 0.22836762 20.91108 -9.963964 0 160300 -9.9641469 -9.9641469 0.35816058 1.5988619 0.084633569 -0.60901372 -9.9641469 0 160400 -9.9641504 -9.9641504 -0.07271249 -0.066807111 -0.024999985 -0.12633037 -9.9641504 0 160500 -9.9641507 -9.9641507 -0.12188356 -0.22776147 -0.12615842 -0.011730789 -9.9641507 0 160600 -9.964151 -9.964151 0.032610161 0.054739566 0.056368058 -0.013277141 -9.964151 0 160700 -9.9641513 -9.9641513 -0.0031488752 -0.0050883067 0.025074203 -0.029432522 -9.9641513 0 160800 -9.9641514 -9.9641514 0.028552376 0.040805585 0.022774793 0.02207675 -9.9641514 0 160900 -9.9641514 -9.9641514 -0.00064056311 0.00047699489 -0.0028471404 0.00044845618 -9.9641514 0 161000 -9.9641514 -9.9641514 -3.8458716e-05 -9.9601512e-06 0.0041555782 -0.0042609942 -9.9641514 0 161100 -9.9641514 -9.9641514 -1.4313257e-05 -4.0329004e-05 -8.4460949e-05 8.1850182e-05 -9.9641514 0 161200 -9.9641514 -9.9641514 -1.6209955e-06 7.4704275e-05 3.608342e-06 -8.3175603e-05 -9.9641514 0 161300 -9.9641514 -9.9641514 -1.0304321e-05 -6.3883111e-05 -5.0620967e-06 3.8032244e-05 -9.9641514 0 161306 -9.9641514 -9.9641514 -1.3266996e-08 1.8147242e-08 -5.8649484e-08 7.0125545e-10 -9.9641514 0 Loop time of 9.57397 on 1 procs for 1057 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96396404462 -9.96415135475 -9.96415135475 Force two-norm initial, final = 0.0563186 8.73033e-09 Force max component initial, final = 0.0550147 1.97917e-09 Final line search alpha, max atom move = 0.5 9.89586e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2384 | 9.2384 | 9.2384 | 0.0 | 96.50 Neigh | 0.018774 | 0.018774 | 0.018774 | 0.0 | 0.20 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 1.07 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.002593 | 0.002593 | 0.002593 | 0.0 | 0.03 Other | | 0.2115 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 161306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161306 -9.9618488 -9.9618488 4.7194196 -1.3867902 0.059819789 15.485229 -9.9618488 0 161400 -9.961952 -9.961952 -0.44697841 -0.68203459 -0.15270924 -0.5061914 -9.961952 0 161500 -9.9619532 -9.9619532 0.070982493 -0.0037785752 0.12547677 0.09124929 -9.9619532 0 161600 -9.9619533 -9.9619533 -0.040079945 -0.059310335 -0.036232692 -0.024696807 -9.9619533 0 161700 -9.9619533 -9.9619533 0.0081371582 0.010399738 -0.0044558754 0.018467612 -9.9619533 0 161800 -9.9619533 -9.9619533 -0.023968361 -0.015602709 -0.0032929991 -0.053009374 -9.9619533 0 161900 -9.9619533 -9.9619533 0.00080050311 -0.00014264572 0.00080679985 0.0017373552 -9.9619533 0 162000 -9.9619533 -9.9619533 -0.0027667226 -0.0016367482 -0.0028675488 -0.0037958709 -9.9619533 0 162022 -9.9619533 -9.9619533 -1.9094574e-05 9.6687941e-06 -5.4090481e-05 -1.2862034e-05 -9.9619533 0 Loop time of 8.43574 on 1 procs for 716 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96184876506 -9.96195329611 -9.96195329611 Force two-norm initial, final = 0.041723 5.78552e-07 Force max component initial, final = 0.0407517 1.42375e-07 Final line search alpha, max atom move = 0.5 7.11875e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0853 | 8.0853 | 8.0853 | 0.0 | 95.85 Neigh | 0.044673 | 0.044673 | 0.044673 | 0.0 | 0.53 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 1.21 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.02 Other | | 0.2013 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 162022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162022 -9.9604336 -9.9604336 3.1669023 -0.95291357 0.20801103 10.245609 -9.9604336 0 162100 -9.9604796 -9.9604796 -0.01039167 -0.11145235 -0.048107941 0.12838528 -9.9604796 0 162200 -9.9604807 -9.9604807 -0.0031727859 -0.029112767 0.011659296 0.0079351128 -9.9604807 0 162300 -9.9604807 -9.9604807 -0.0037061456 0.016275994 -0.0094548341 -0.017939596 -9.9604807 0 162400 -9.9604807 -9.9604807 -0.00074091858 0.00025819991 0.011612067 -0.014093022 -9.9604807 0 162500 -9.9604807 -9.9604807 -0.0037084895 -0.0030607643 -0.0032450951 -0.0048196089 -9.9604807 0 162600 -9.9604807 -9.9604807 0.00076167228 -0.0001551891 0.0010780667 0.0013621392 -9.9604807 0 162700 -9.9604807 -9.9604807 7.3055971e-05 3.7193159e-05 2.9122119e-05 0.00015285264 -9.9604807 0 162728 -9.9604807 -9.9604807 -2.0573361e-07 -2.318156e-07 -2.0279756e-07 -1.8258766e-07 -9.9604807 0 Loop time of 7.5318 on 1 procs for 706 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96043361811 -9.96048068791 -9.96048068791 Force two-norm initial, final = 0.0276281 1.72573e-08 Force max component initial, final = 0.0269687 4.39458e-09 Final line search alpha, max atom move = 0.5 2.19729e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.221 | 7.221 | 7.221 | 0.0 | 95.87 Neigh | 0.0073984 | 0.0073984 | 0.0073984 | 0.0 | 0.10 Comm | 0.089626 | 0.089626 | 0.089626 | 0.0 | 1.19 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.02 Other | | 0.2117 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 162728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162728 -9.9597057 -9.9597057 1.8412448 -0.2056002 0.15953878 5.5697959 -9.9597057 0 162800 -9.959719 -9.959719 -0.22711702 0.14599123 -0.67700503 -0.15033724 -9.959719 0 162900 -9.9597191 -9.9597191 0.001822463 0.0019719966 0.00067549731 0.0028198952 -9.9597191 0 163000 -9.9597191 -9.9597191 -0.00082731659 -0.0024167804 -0.00078068815 0.00071551874 -9.9597191 0 163083 -9.9597191 -9.9597191 -1.8491649e-08 -8.894027e-07 5.1837654e-07 3.1555121e-07 -9.9597191 0 Loop time of 3.36048 on 1 procs for 355 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9597057387 -9.95971908139 -9.95971908139 Force two-norm initial, final = 0.0149471 7.94837e-08 Force max component initial, final = 0.0146631 1.62461e-08 Final line search alpha, max atom move = 0.5 8.12306e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2485 | 3.2485 | 3.2485 | 0.0 | 96.67 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.17 Comm | 0.04216 | 0.04216 | 0.04216 | 0.0 | 1.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.03 Other | | 0.0631 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 163083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163083 -9.9596495 -9.9596495 0.059625372 -0.17394624 -0.017071319 0.36989368 -9.9596495 0 163100 -9.9596496 -9.9596496 -0.064818365 -0.036886188 -0.10091062 -0.056658291 -9.9596496 0 163200 -9.9596496 -9.9596496 0.0025559458 0.0024407762 0.0025579414 0.0026691198 -9.9596496 0 163255 -9.9596496 -9.9596496 4.47066e-07 2.3823858e-05 2.3886326e-05 -4.6368985e-05 -9.9596496 0 Loop time of 1.60281 on 1 procs for 172 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95964952689 -9.9596496274 -9.9596496274 Force two-norm initial, final = 0.00110869 3.7153e-07 Force max component initial, final = 0.000973867 1.22081e-07 Final line search alpha, max atom move = 1 1.22081e-07 Iterations, force evaluations = 172 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.93 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.03 Other | | 0.03504 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163255 -9.960257 -9.960257 -1.2575042 0.46151009 -0.048207222 -4.1858153 -9.960257 0 163300 -9.9602643 -9.9602643 -0.16141632 -0.072048168 -0.097560294 -0.31464049 -9.9602643 0 163400 -9.9602651 -9.9602651 0.0071890145 0.003129628 0.098788268 -0.080350852 -9.9602651 0 163500 -9.9602651 -9.9602651 -0.0056807234 -0.0010497124 -0.0090820138 -0.006910444 -9.9602651 0 163600 -9.9602651 -9.9602651 -0.0024804168 0.00061758233 -0.0065390839 -0.0015197487 -9.9602651 0 163700 -9.9602651 -9.9602651 0.0009374409 -0.0012552715 0.0010310174 0.0030365768 -9.9602651 0 163800 -9.9602651 -9.9602651 5.3510509e-06 7.6206109e-06 8.8182409e-06 -3.8569909e-07 -9.9602651 0 163892 -9.9602651 -9.9602651 4.8389317e-08 8.9137424e-08 6.6116858e-08 -1.0086333e-08 -9.9602651 0 Loop time of 5.60603 on 1 procs for 637 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96025700971 -9.96026513524 -9.96026513524 Force two-norm initial, final = 0.0112994 3.1005e-10 Force max component initial, final = 0.0110206 2.34669e-10 Final line search alpha, max atom move = 1 2.34669e-10 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3813 | 5.3813 | 5.3813 | 0.0 | 95.99 Neigh | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.04 Comm | 0.053729 | 0.053729 | 0.053729 | 0.0 | 0.96 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.03 Other | | 0.1669 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 163892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163892 -9.9615399 -9.9615399 -2.7762361 0.69239615 -0.24680113 -8.7743035 -9.9615399 0 163900 -9.9615646 -9.9615646 0.1459073 0.4517253 0.37705185 -0.39105525 -9.9615646 0 164000 -9.9615763 -9.9615763 0.17336275 0.19822497 0.13821853 0.18364475 -9.9615763 0 164100 -9.9615765 -9.9615765 -0.021120982 -0.070023595 -0.010358116 0.017018766 -9.9615765 0 164200 -9.9615766 -9.9615766 -0.02968549 0.033465438 -0.028766813 -0.093755096 -9.9615766 0 164300 -9.9615767 -9.9615767 0.014113593 0.011691114 0.0089685189 0.021681147 -9.9615767 0 164400 -9.9615767 -9.9615767 0.0093953625 0.0082038346 0.011090625 0.0088916274 -9.9615767 0 164500 -9.9615767 -9.9615767 0.0039187304 0.0041830404 0.0059833323 0.0015898185 -9.9615767 0 164600 -9.9615767 -9.9615767 -6.2088437e-06 3.2638403e-05 1.5217673e-05 -6.6482606e-05 -9.9615767 0 164700 -9.9615767 -9.9615767 0.00028977632 0.00048167459 0.00010673168 0.00028092271 -9.9615767 0 164800 -9.9615767 -9.9615767 -8.910205e-05 -4.3726414e-05 -0.00030484371 8.1263979e-05 -9.9615767 0 164900 -9.9615767 -9.9615767 -8.1347178e-06 1.3944245e-05 -3.5339798e-05 -3.0086004e-06 -9.9615767 0 164908 -9.9615767 -9.9615767 1.0873135e-05 6.2822564e-06 8.3138285e-06 1.802332e-05 -9.9615767 0 Loop time of 9.16958 on 1 procs for 1016 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96153988541 -9.96157667256 -9.96157667256 Force two-norm initial, final = 0.0236305 5.61612e-08 Force max component initial, final = 0.0230999 4.74492e-08 Final line search alpha, max atom move = 1 4.74492e-08 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8189 | 8.8189 | 8.8189 | 0.0 | 96.18 Neigh | 0.0047803 | 0.0047803 | 0.0047803 | 0.0 | 0.05 Comm | 0.092385 | 0.092385 | 0.092385 | 0.0 | 1.01 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.16 Other | | 0.2382 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 164908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164908 -9.9635232 -9.9635232 -3.9651938 1.287732 -0.055122784 -13.12819 -9.9635232 0 165000 -9.9636034 -9.9636034 -0.19747644 -0.6191806 -0.60149742 0.62824871 -9.9636034 0 165100 -9.9636067 -9.9636067 -0.19795843 -0.34344771 0.061574929 -0.31200253 -9.9636067 0 165200 -9.9636075 -9.9636075 -0.044792852 0.046259942 0.0018690272 -0.18250752 -9.9636075 0 165300 -9.9636078 -9.9636078 0.013403141 -0.015617013 -0.014414255 0.07024069 -9.9636078 0 165400 -9.9636079 -9.9636079 -0.025547447 -0.014243215 0.0035900221 -0.065989147 -9.9636079 0 165500 -9.9636079 -9.9636079 0.027341474 0.0074655474 0.027267083 0.04729179 -9.9636079 0 165600 -9.9636079 -9.9636079 -0.035238966 -0.04048778 -0.021779975 -0.043449142 -9.9636079 0 165700 -9.9636079 -9.9636079 0.0099047979 0.0057592715 0.0081645034 0.015790619 -9.9636079 0 165800 -9.9636079 -9.9636079 -0.00017526627 -0.00040229883 0.00015361661 -0.00027711658 -9.9636079 0 165900 -9.9636079 -9.9636079 1.85731e-05 5.6874147e-05 2.8022007e-05 -2.9176855e-05 -9.9636079 0 165965 -9.9636079 -9.9636079 -4.0986921e-10 -8.6965774e-09 3.0207632e-09 4.4462065e-09 -9.9636079 0 Loop time of 9.74482 on 1 procs for 1057 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9635232288 -9.9636078899 -9.9636078899 Force two-norm initial, final = 0.0354112 1.07949e-09 Force max component initial, final = 0.0345575 2.23933e-10 Final line search alpha, max atom move = 0.5 1.11967e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3784 | 9.3784 | 9.3784 | 0.0 | 96.24 Neigh | 0.0058665 | 0.0058665 | 0.0058665 | 0.0 | 0.06 Comm | 0.082084 | 0.082084 | 0.082084 | 0.0 | 0.84 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0027466 | 0.0027466 | 0.0027466 | 0.0 | 0.03 Other | | 0.2753 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 165965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165965 -9.9662294 -9.9662294 -5.5669065 1.2914867 -0.21461727 -17.777589 -9.9662294 0 166000 -9.9663727 -9.9663727 0.31493118 0.43475924 0.71880404 -0.20876974 -9.9663727 0 166100 -9.9663847 -9.9663847 -0.044587886 -0.039017644 -0.05516756 -0.039578455 -9.9663847 0 166200 -9.9663851 -9.9663851 0.089964515 0.12218451 0.075939352 0.071769679 -9.9663851 0 166300 -9.9663852 -9.9663852 -0.0618349 -0.040512078 -0.075197711 -0.06979491 -9.9663852 0 166400 -9.9663852 -9.9663852 0.0067174531 -0.00024836002 0.013746084 0.0066546356 -9.9663852 0 166500 -9.9663852 -9.9663852 -0.0027197639 -0.00059796005 -0.0046457712 -0.0029155604 -9.9663852 0 166600 -9.9663852 -9.9663852 0.0018472858 -0.00076806508 0.0045128506 0.0017970718 -9.9663852 0 166671 -9.9663852 -9.9663852 -1.7741405e-06 -5.2918309e-07 -5.2801704e-06 4.8693199e-07 -9.9663852 0 Loop time of 6.1027 on 1 procs for 706 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96622935234 -9.96638520014 -9.96638520014 Force two-norm initial, final = 0.0478329 8.89681e-07 Force max component initial, final = 0.0467869 1.64008e-07 Final line search alpha, max atom move = 0.5 8.2004e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9035 | 5.9035 | 5.9035 | 0.0 | 96.74 Neigh | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.06 Comm | 0.06317 | 0.06317 | 0.06317 | 0.0 | 1.04 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.03 Other | | 0.1307 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166671 -9.9696982 -9.9696982 -7.0150627 1.4948526 -0.33613945 -22.203901 -9.9696982 0 166700 -9.96992 -9.96992 0.12917188 -1.9402534 1.5425445 0.7852245 -9.96992 0 166800 -9.9699458 -9.9699458 -0.074408013 -0.20488808 -0.06510356 0.046767605 -9.9699458 0 166900 -9.9699461 -9.9699461 -0.048745889 -0.065646267 -0.033774671 -0.04681673 -9.9699461 0 167000 -9.9699461 -9.9699461 0.002227037 -0.014548129 0.020476916 0.00075232324 -9.9699461 0 167100 -9.9699461 -9.9699461 0.016827643 0.0093197332 0.028436524 0.012726672 -9.9699461 0 167200 -9.9699461 -9.9699461 1.1314525e-05 8.2606184e-06 2.6125676e-05 -4.4272054e-07 -9.9699461 0 167300 -9.9699461 -9.9699461 -9.0452411e-06 8.7889994e-06 2.0498321e-06 -3.7974555e-05 -9.9699461 0 167377 -9.9699461 -9.9699461 -9.3054037e-10 -9.5432765e-10 -1.2986684e-09 -5.3862504e-10 -9.9699461 0 Loop time of 6.91758 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96969816972 -9.96994613248 -9.96994613248 Force two-norm initial, final = 0.059719 2.88329e-10 Force max component initial, final = 0.05842 7.28436e-11 Final line search alpha, max atom move = 0.5 3.64218e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6455 | 6.6455 | 6.6455 | 0.0 | 96.07 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.26 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 0.97 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.02 Other | | 0.1851 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167377 -9.9739699 -9.9739699 -8.3391134 1.5549346 -0.15834501 -26.41393 -9.9739699 0 167400 -9.9742869 -9.9742869 1.8047437 1.4665051 2.1098434 1.8378827 -9.9742869 0 167500 -9.9743295 -9.9743295 -0.04079699 0.011947696 0.12530737 -0.25964603 -9.9743295 0 167600 -9.97433 -9.97433 -0.025223589 -0.085523905 0.089557805 -0.079704667 -9.97433 0 167700 -9.9743303 -9.9743303 0.065719517 0.090854441 0.021272933 0.085031179 -9.9743303 0 167800 -9.9743306 -9.9743306 -0.0065607675 -0.022913463 -0.0045142548 0.0077454148 -9.9743306 0 167900 -9.9743306 -9.9743306 0.0014466012 0.0024824306 0.0032336159 -0.0013762429 -9.9743306 0 168000 -9.9743306 -9.9743306 -0.00021438451 -0.00040202013 -0.00073716312 0.00049602973 -9.9743306 0 168083 -9.9743306 -9.9743306 -2.7964154e-09 5.1812092e-08 -2.9274052e-07 2.3253918e-07 -9.9743306 0 Loop time of 6.34889 on 1 procs for 706 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97396988973 -9.97433059034 -9.97433059034 Force two-norm initial, final = 0.0710058 1.54448e-07 Force max component initial, final = 0.0694728 3.43552e-08 Final line search alpha, max atom move = 0.5 1.71776e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.124 | 6.124 | 6.124 | 0.0 | 96.46 Neigh | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.34 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 1.00 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.03 Other | | 0.1382 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 168083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168083 -9.9790834 -9.9790834 -9.621442 1.5895333 0.029669698 -30.483529 -9.9790834 0 168100 -9.9794975 -9.9794975 -0.99826926 -0.51641337 -0.88251219 -1.5958822 -9.9794975 0 168200 -9.9795742 -9.9795742 -0.094251568 0.096813881 -0.23857607 -0.14099252 -9.9795742 0 168300 -9.9795749 -9.9795749 -0.021789618 -0.013663018 -0.068498652 0.016792816 -9.9795749 0 168400 -9.979575 -9.979575 0.035806769 0.059163064 -0.017281928 0.065539172 -9.979575 0 168500 -9.9795751 -9.9795751 0.0027075537 8.2502882e-05 0.0026271981 0.0054129603 -9.9795751 0 168600 -9.9795751 -9.9795751 0.0020900606 0.002067068 0.00096910474 0.0032340091 -9.9795751 0 168700 -9.9795751 -9.9795751 0.00096773792 0.00080673945 0.00073068921 0.0013657851 -9.9795751 0 168799 -9.9795751 -9.9795751 -5.8930988e-07 -1.1273627e-05 -6.4623745e-06 1.5968071e-05 -9.9795751 0 Loop time of 6.64555 on 1 procs for 716 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97908338298 -9.97957506552 -9.97957506552 Force two-norm initial, final = 0.0819174 2.45292e-07 Force max component initial, final = 0.0801434 5.38133e-08 Final line search alpha, max atom move = 0.5 2.69066e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4224 | 6.4224 | 6.4224 | 0.0 | 96.64 Neigh | 0.026764 | 0.026764 | 0.026764 | 0.0 | 0.40 Comm | 0.066314 | 0.066314 | 0.066314 | 0.0 | 1.00 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0043068 | 0.0043068 | 0.0043068 | 0.0 | 0.06 Other | | 0.1255 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 168799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168799 -9.9850501 -9.9850501 -11.073605 1.1165198 0.0045252733 -34.34186 -9.9850501 0 168800 -9.9850766 -9.9850766 4.7670896 7.6157354 7.0348825 -0.34934918 -9.9850766 0 168900 -9.9856807 -9.9856807 0.55360925 0.96869672 0.68562884 0.0065022013 -9.9856807 0 169000 -9.9856861 -9.9856861 0.1040967 0.034240514 -0.085362641 0.36341224 -9.9856861 0 169100 -9.9856875 -9.9856875 0.12855436 0.064680762 0.089936907 0.2310454 -9.9856875 0 169200 -9.9856885 -9.9856885 0.015165711 0.015059767 0.017506938 0.012930428 -9.9856885 0 169300 -9.9856885 -9.9856885 0.0012532538 0.00037239084 0.0020972232 0.0012901472 -9.9856885 0 169400 -9.9856885 -9.9856885 0.00022862791 -0.0004183258 0.00084701999 0.00025718954 -9.9856885 0 169500 -9.9856885 -9.9856885 -3.5834475e-05 -0.00013827053 0.0001396913 -0.00010892419 -9.9856885 0 169525 -9.9856885 -9.9856885 5.8661413e-07 -4.2793473e-07 6.8396683e-07 1.5038103e-06 -9.9856885 0 Loop time of 5.25518 on 1 procs for 726 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98505006557 -9.98568851279 -9.98568851279 Force two-norm initial, final = 0.0922094 1.52367e-07 Force max component initial, final = 0.0902445 3.35484e-08 Final line search alpha, max atom move = 0.5 1.67742e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0612 | 5.0612 | 5.0612 | 0.0 | 96.31 Neigh | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.83 Comm | 0.041642 | 0.041642 | 0.041642 | 0.0 | 0.79 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.1073 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169525 -9.9918451 -9.9918451 -12.364401 0.39199453 0.1448968 -37.630095 -9.9918451 0 169600 -9.9926111 -9.9926111 -1.7395765 -0.79223661 -2.5205987 -1.9058941 -9.9926111 0 169700 -9.9926261 -9.9926261 0.11883382 -0.90480834 0.99998538 0.26132443 -9.9926261 0 169800 -9.9926299 -9.9926299 -0.10308026 -0.2532217 0.0091944892 -0.065213562 -9.9926299 0 169900 -9.992631 -9.992631 -0.01553297 -0.043637895 -0.019643087 0.016682072 -9.992631 0 170000 -9.9926312 -9.9926312 0.013809158 0.028141003 0.0160361 -0.0027496289 -9.9926312 0 170100 -9.9926312 -9.9926312 0.0079588872 0.0071973312 0.0024623123 0.014217018 -9.9926312 0 170200 -9.9926312 -9.9926312 -9.2049073e-05 -0.00085327586 -0.00071953618 0.0012966648 -9.9926312 0 170236 -9.9926312 -9.9926312 -2.5681999e-07 -8.2158926e-05 7.3821758e-05 7.566708e-06 -9.9926312 0 Loop time of 4.92457 on 1 procs for 711 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99184510512 -9.99263120767 -9.99263120767 Force two-norm initial, final = 0.100993 3.85942e-07 Force max component initial, final = 0.0988326 2.15638e-07 Final line search alpha, max atom move = 0.5 1.07819e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7486 | 4.7486 | 4.7486 | 0.0 | 96.43 Neigh | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.49 Comm | 0.043124 | 0.043124 | 0.043124 | 0.0 | 0.88 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.03 Other | | 0.1074 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 170236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170236 -9.9993558 -9.9993558 -13.31917 -0.49523291 0.42503731 -39.887313 -9.9993558 0 170300 -10.000231 -10.000231 0.61782946 3.1305613 -1.4857564 0.2086835 -10.000231 0 170400 -10.000256 -10.000256 -0.0094689267 0.013899214 0.048821929 -0.091127924 -10.000256 0 170500 -10.000256 -10.000256 -0.016154201 -0.12329784 -0.036037585 0.11087283 -10.000256 0 170600 -10.000257 -10.000257 0.012524001 -0.027471142 -0.016237131 0.081280275 -10.000257 0 170700 -10.000257 -10.000257 -0.014993902 -0.026851958 -0.072107481 0.053977732 -10.000257 0 170800 -10.000257 -10.000257 -0.017502555 -0.013913086 -0.051894052 0.013299472 -10.000257 0 170900 -10.000257 -10.000257 -0.00052520698 -0.00034885534 -0.0012909742 6.4208583e-05 -10.000257 0 170942 -10.000257 -10.000257 -2.0677633e-07 1.4186648e-06 -1.1620017e-06 -8.7699207e-07 -10.000257 0 Loop time of 5.47537 on 1 procs for 706 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99935576661 -10.0002568061 -10.0002568061 Force two-norm initial, final = 0.107066 2.06395e-07 Force max component initial, final = 0.1047 5.92261e-08 Final line search alpha, max atom move = 0.5 2.9613e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2552 | 5.2552 | 5.2552 | 0.0 | 95.98 Neigh | 0.031841 | 0.031841 | 0.031841 | 0.0 | 0.58 Comm | 0.042774 | 0.042774 | 0.042774 | 0.0 | 0.78 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.02 Other | | 0.1441 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 170942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170942 -10.007286 -10.007286 -13.741093 -1.8540951 1.0536675 -40.422853 -10.007286 0 171000 -10.008179 -10.008179 0.78171503 1.6900212 -1.8742474 2.5293712 -10.008179 0 171100 -10.008223 -10.008223 0.31363196 1.0700109 0.48091305 -0.61002812 -10.008223 0 171200 -10.008232 -10.008232 0.072625493 -0.18062391 0.29400353 0.10449687 -10.008232 0 171300 -10.008233 -10.008233 0.0052071709 0.011344066 0.0029103897 0.0013670571 -10.008233 0 171400 -10.008233 -10.008233 0.010846559 -0.0073816751 0.020979992 0.018941359 -10.008233 0 171500 -10.008233 -10.008233 0.014670858 0.012420672 0.020611793 0.010980109 -10.008233 0 171600 -10.008233 -10.008233 0.0034090571 0.0065076015 0.0049265796 -0.0012070097 -10.008233 0 171700 -10.008233 -10.008233 -0.0078499801 -0.0038166174 -0.0077990356 -0.011934287 -10.008233 0 171800 -10.008233 -10.008233 -0.0020752028 -0.0063072009 -0.00071091167 0.00079250405 -10.008233 0 171900 -10.008233 -10.008233 0.00013063933 0.00026393506 -0.00034185053 0.00046983346 -10.008233 0 172000 -10.008233 -10.008233 -9.0504199e-05 -9.8630619e-05 -1.5723291e-05 -0.00015715869 -10.008233 0 172004 -10.008233 -10.008233 1.159992e-07 5.3312644e-06 -2.0798893e-06 -2.9033775e-06 -10.008233 0 Loop time of 8.59779 on 1 procs for 1062 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0072857682 -10.008233295 -10.008233295 Force two-norm initial, final = 0.108649 5.61586e-08 Force max component initial, final = 0.106042 1.39754e-08 Final line search alpha, max atom move = 0.5 6.98772e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2629 | 8.2629 | 8.2629 | 0.0 | 96.10 Neigh | 0.036032 | 0.036032 | 0.036032 | 0.0 | 0.42 Comm | 0.070359 | 0.070359 | 0.070359 | 0.0 | 0.82 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0022309 | 0.0022309 | 0.0022309 | 0.0 | 0.03 Other | | 0.2259 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 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 : 172004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172004 -10.015121 -10.015121 -13.36253 -3.6742403 1.9903885 -38.403738 -10.015121 0 172100 -10.015983 -10.015983 -0.077599176 -0.064144107 -0.044945684 -0.12370774 -10.015983 0 172200 -10.015985 -10.015985 0.15732431 0.2512122 0.080019348 0.14074137 -10.015985 0 172300 -10.015985 -10.015985 -0.077737783 -0.035475506 -0.13728177 -0.060456075 -10.015985 0 172400 -10.015985 -10.015985 0.013853449 0.039935847 0.019489212 -0.017864713 -10.015985 0 172500 -10.015985 -10.015985 0.016274299 0.011838963 0.019287752 0.017696181 -10.015985 0 172600 -10.015985 -10.015985 0.0020485699 0.00033598857 0.0020561093 0.0037536119 -10.015985 0 172700 -10.015985 -10.015985 -0.00021477069 -0.0030315028 0.00016575414 0.0022214366 -10.015985 0 172800 -10.015985 -10.015985 -3.5901631e-05 0.0001159521 0.00020429924 -0.00042795624 -10.015985 0 172900 -10.015985 -10.015985 3.5402929e-06 5.5861644e-06 3.9186668e-06 1.1160475e-06 -10.015985 0 173000 -10.015985 -10.015985 1.1768735e-07 1.9831176e-07 -2.5909409e-07 4.1384438e-07 -10.015985 0 173100 -10.015985 -10.015985 -3.6371454e-09 -7.2957575e-09 -5.3232252e-09 1.7075466e-09 -10.015985 0 173200 -10.015985 -10.015985 -1.2645395e-10 -2.1002696e-10 -1.5473819e-10 -1.4596688e-11 -10.015985 0 173205 -10.015985 -10.015985 2.1425942e-10 -1.1747431e-10 3.8140894e-10 3.7884361e-10 -10.015985 0 Loop time of 12.5695 on 1 procs for 1201 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0151209317 -10.0159853435 -10.0159853435 Force two-norm initial, final = 0.103681 1.46707e-12 Force max component initial, final = 0.100684 9.99395e-13 Final line search alpha, max atom move = 1 9.99395e-13 Iterations, force evaluations = 1201 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.064 | 12.064 | 12.064 | 0.0 | 95.98 Neigh | 0.045907 | 0.045907 | 0.045907 | 0.0 | 0.37 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 1.00 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 0.02 Other | | 0.3309 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 173205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173205 -10.022026 -10.022026 -11.646584 -5.6124469 3.440452 -32.767758 -10.022026 0 173300 -10.022642 -10.022642 -0.46532224 -0.48452657 -0.97454531 0.063105157 -10.022642 0 173400 -10.02265 -10.02265 0.23740549 0.61854486 0.12964868 -0.03597708 -10.02265 0 173500 -10.022653 -10.022653 -0.21123277 -0.23463925 -0.55245537 0.1533963 -10.022653 0 173600 -10.022655 -10.022655 -0.0081160219 -0.0085511508 -0.0068172284 -0.0089796866 -10.022655 0 173700 -10.022655 -10.022655 -0.013333655 -0.0027075939 -0.017453788 -0.019839584 -10.022655 0 173800 -10.022655 -10.022655 -3.0473839e-05 3.2633384e-05 -0.00011740828 -6.6466176e-06 -10.022655 0 173890 -10.022655 -10.022655 -3.5536679e-06 -3.7068222e-06 -4.4593862e-06 -2.4947953e-06 -10.022655 0 Loop time of 5.56537 on 1 procs for 685 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0220257256 -10.02265459 -10.02265459 Force two-norm initial, final = 0.0896543 2.2803e-08 Force max component initial, final = 0.0858608 1.16787e-08 Final line search alpha, max atom move = 1 1.16787e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3333 | 5.3333 | 5.3333 | 0.0 | 95.83 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 0.51 Comm | 0.04422 | 0.04422 | 0.04422 | 0.0 | 0.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.03 Other | | 0.158 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 173890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173890 -10.026997 -10.026997 -8.420116 -7.4852199 5.356371 -23.131499 -10.026997 0 173900 -10.027214 -10.027214 3.6668431 15.069517 8.6144418 -12.68343 -10.027214 0 174000 -10.027299 -10.027299 -0.72300705 -0.82022028 -1.3236678 -0.025133045 -10.027299 0 174100 -10.027301 -10.027301 -0.16128218 -0.15559608 -0.075418618 -0.25283183 -10.027301 0 174200 -10.027302 -10.027302 0.025903532 0.23298829 0.06639454 -0.22167223 -10.027302 0 174300 -10.027302 -10.027302 -0.0029473147 -0.015495795 -0.01846956 0.025123411 -10.027302 0 174400 -10.027302 -10.027302 0.0049012086 -0.011470919 0.010701818 0.015472726 -10.027302 0 174500 -10.027302 -10.027302 0.017348393 -0.0037015336 0.033335883 0.022410829 -10.027302 0 174600 -10.027303 -10.027303 0.018652486 0.015102811 0.031315364 0.0095392819 -10.027303 0 174700 -10.027303 -10.027303 -0.00083394787 -0.0020129123 -0.0027592244 0.0022702931 -10.027303 0 174800 -10.027303 -10.027303 3.9675289e-05 8.1054132e-05 0.00010315671 -6.5184979e-05 -10.027303 0 174900 -10.027303 -10.027303 7.1953922e-06 -5.7148063e-05 3.2399469e-06 7.5494293e-05 -10.027303 0 174947 -10.027303 -10.027303 -1.0556685e-08 -6.5991187e-08 7.2664387e-08 -3.8343257e-08 -10.027303 0 Loop time of 8.38898 on 1 procs for 1057 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0269966948 -10.0273025023 -10.0273025023 Force two-norm initial, final = 0.0666093 1.22633e-08 Force max component initial, final = 0.0605837 2.18466e-09 Final line search alpha, max atom move = 0.5 1.09233e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1094 | 8.1094 | 8.1094 | 0.0 | 96.67 Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.21 Comm | 0.076763 | 0.076763 | 0.076763 | 0.0 | 0.92 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 0.02 Other | | 0.1831 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 174947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174947 -10.029241 -10.029241 -3.7172815 -8.8340477 7.5870923 -9.9048891 -10.029241 0 175000 -10.029299 -10.029299 0.063500102 0.86939694 -0.69605021 0.017153581 -10.029299 0 175100 -10.0293 -10.0293 -0.00059762083 0.096651157 -0.05837599 -0.04006803 -10.0293 0 175200 -10.0293 -10.0293 0.013437683 -0.007039066 0.043115977 0.0042361372 -10.0293 0 175300 -10.0293 -10.0293 0.0016752038 -0.014222639 -0.045121558 0.064369808 -10.0293 0 175400 -10.0293 -10.0293 0.00036230957 0.0016795138 -0.0012934259 0.00070084087 -10.0293 0 175500 -10.0293 -10.0293 0.00059398795 0.0014952973 -0.00022481363 0.00051148022 -10.0293 0 175600 -10.0293 -10.0293 -0.00030058657 -0.00015741746 -0.00036418938 -0.00038015287 -10.0293 0 175651 -10.0293 -10.0293 4.0255181e-06 1.3192202e-05 -7.7758276e-06 6.6601796e-06 -10.0293 0 Loop time of 5.10795 on 1 procs for 704 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0292408368 -10.0293000878 -10.0293000878 Force two-norm initial, final = 0.0404701 1.2863e-07 Force max component initial, final = 0.025934 3.45428e-08 Final line search alpha, max atom move = 0.5 1.72714e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9419 | 4.9419 | 4.9419 | 0.0 | 96.75 Neigh | 0.0069354 | 0.0069354 | 0.0069354 | 0.0 | 0.14 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.87 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.03 Other | | 0.1133 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 175651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175651 -10.028702 -10.028702 0.8537688 -9.2998114 8.9306116 2.9305062 -10.028702 0 175700 -10.028713 -10.028713 0.16903998 0.13842714 -0.15287561 0.5215684 -10.028713 0 175800 -10.028713 -10.028713 -0.091014922 -0.072022148 -0.15098785 -0.050034773 -10.028713 0 175900 -10.028713 -10.028713 -0.003024035 0.0035345526 0.0010208455 -0.013627503 -10.028713 0 176000 -10.028713 -10.028713 0.010590412 0.016091106 0.0078527524 0.0078273772 -10.028713 0 176100 -10.028713 -10.028713 0.0019311765 0.0013574949 0.0024997506 0.0019362839 -10.028713 0 176200 -10.028713 -10.028713 0.0023402102 0.0030636856 0.0013617236 0.0025952214 -10.028713 0 176300 -10.028713 -10.028713 0.00158874 0.0019189536 0.001385494 0.0014617724 -10.028713 0 176400 -10.028713 -10.028713 1.2828133e-05 -5.1670166e-07 3.7496747e-05 1.5043542e-06 -10.028713 0 176500 -10.028713 -10.028713 2.4672961e-07 -3.0997246e-06 -4.8700616e-06 8.7099751e-06 -10.028713 0 176600 -10.028713 -10.028713 -3.0373415e-09 1.4726598e-08 -7.2186136e-09 -1.6620008e-08 -10.028713 0 176700 -10.028713 -10.028713 -7.3123808e-11 -1.5388135e-10 -2.4124575e-11 -4.1365503e-11 -10.028713 0 176750 -10.028713 -10.028713 2.547128e-10 2.549417e-10 4.7276153e-10 3.6435158e-11 -10.028713 0 Loop time of 8.29638 on 1 procs for 1099 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.028701836 -10.0287127996 -10.0287127996 Force two-norm initial, final = 0.0346696 1.41412e-12 Force max component initial, final = 0.0243466 1.23744e-12 Final line search alpha, max atom move = 1 1.23744e-12 Iterations, force evaluations = 1099 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9968 | 7.9968 | 7.9968 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090552 | 0.090552 | 0.090552 | 0.0 | 1.09 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 0.03 Other | | 0.2066 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 176750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176750 -10.025591 -10.025591 5.893823 1.1547633 0.47047765 16.056228 -10.025591 0 176800 -10.025718 -10.025718 -0.26696634 -0.030881822 -0.36048779 -0.40952941 -10.025718 0 176900 -10.025721 -10.025721 -0.10257543 -0.34081501 -0.093484693 0.1265734 -10.025721 0 177000 -10.025722 -10.025722 -0.1264732 0.030198786 -0.12535299 -0.28426541 -10.025722 0 177100 -10.025723 -10.025723 0.086727055 -0.090089143 0.12353149 0.22673882 -10.025723 0 177200 -10.025724 -10.025724 -0.00072848796 0.011395754 0.0010503916 -0.01463161 -10.025724 0 177300 -10.025724 -10.025724 -0.00092174881 0.0028659447 -0.011580965 0.005949774 -10.025724 0 177400 -10.025724 -10.025724 0.003364277 0.0016134598 0.0024075583 0.006071813 -10.025724 0 177482 -10.025724 -10.025724 -0.00021116279 -0.00029493498 -2.0765938e-06 -0.00033647678 -10.025724 0 Loop time of 6.24871 on 1 procs for 732 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0255913025 -10.0257240974 -10.0257240974 Force two-norm initial, final = 0.0432625 1.28409e-06 Force max component initial, final = 0.0420359 8.80862e-07 Final line search alpha, max atom move = 0.5 4.40431e-07 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0377 | 6.0377 | 6.0377 | 0.0 | 96.62 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.35 Comm | 0.047412 | 0.047412 | 0.047412 | 0.0 | 0.76 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.02 Other | | 0.1398 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 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 : 177482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177482 -10.022543 -10.022543 6.1126401 -7.6582259 8.7604918 17.235654 -10.022543 0 177500 -10.022664 -10.022664 0.86645233 1.1146909 1.3146966 0.16996956 -10.022664 0 177600 -10.02269 -10.02269 0.20498523 0.21782446 0.3509491 0.046182133 -10.02269 0 177700 -10.02269 -10.02269 0.065126436 0.24319176 -0.11306618 0.065253728 -10.02269 0 177800 -10.022691 -10.022691 0.015847716 -0.034625005 -0.0094301866 0.091598339 -10.022691 0 177900 -10.022691 -10.022691 0.02316097 0.0056701017 0.056549814 0.0072629933 -10.022691 0 178000 -10.022691 -10.022691 0.0011218178 0.0018333481 -0.0037596329 0.0052917381 -10.022691 0 178100 -10.022691 -10.022691 -8.5084877e-05 -4.4361777e-05 -0.00011765239 -9.3240466e-05 -10.022691 0 178189 -10.022691 -10.022691 -4.3215211e-08 -2.3199115e-08 -6.5117292e-08 -4.1329225e-08 -10.022691 0 Loop time of 5.14782 on 1 procs for 707 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0225426497 -10.022691136 -10.022691136 Force two-norm initial, final = 0.0553799 1.10396e-08 Force max component initial, final = 0.0451323 2.49878e-09 Final line search alpha, max atom move = 0.5 1.24939e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9499 | 4.9499 | 4.9499 | 0.0 | 96.16 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 0.23 Comm | 0.042431 | 0.042431 | 0.042431 | 0.0 | 0.82 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.03 Other | | 0.1423 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 178189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178189 -10.01862 -10.01862 7.7357798 -6.8203243 8.3177265 21.709937 -10.01862 0 178200 -10.018801 -10.018801 -6.8388049 -12.161967 -0.62004728 -7.7344008 -10.018801 0 178300 -10.018852 -10.018852 -0.097332941 -0.10300901 -0.085308978 -0.10368084 -10.018852 0 178400 -10.018852 -10.018852 -0.068846177 -0.061628197 -0.086527766 -0.05838257 -10.018852 0 178500 -10.018852 -10.018852 -0.076875666 -0.069220641 -0.05732781 -0.10407855 -10.018852 0 178600 -10.018853 -10.018853 0.0067825517 -0.050606576 0.043439323 0.027514908 -10.018853 0 178700 -10.018853 -10.018853 -0.00014157456 -2.547313e-05 -0.00042642869 2.7178138e-05 -10.018853 0 178754 -10.018853 -10.018853 -9.6229035e-05 -0.00014902445 -4.7916438e-05 -9.1746213e-05 -10.018853 0 Loop time of 3.84347 on 1 procs for 565 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 = -10.0186200236 -10.0188528656 -10.0188528656 Force two-norm initial, final = 0.0647472 6.26066e-07 Force max component initial, final = 0.0568599 3.90479e-07 Final line search alpha, max atom move = 1 3.90479e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6999 | 3.6999 | 3.6999 | 0.0 | 96.26 Neigh | 0.013285 | 0.013285 | 0.013285 | 0.0 | 0.35 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 0.95 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.03 Other | | 0.0922 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 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 : 178754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178754 -10.014662 -10.014662 7.7920972 -5.8945195 7.2872777 21.983533 -10.014662 0 178800 -10.014893 -10.014893 0.83512382 0.60167932 0.41325842 1.4904337 -10.014893 0 178900 -10.014904 -10.014904 0.058136958 -0.14589238 0.16667947 0.15362378 -10.014904 0 179000 -10.014904 -10.014904 0.00029054603 0.020974251 -0.00040670979 -0.019695904 -10.014904 0 179100 -10.014904 -10.014904 -0.034512822 -0.033452522 -0.084821839 0.014735894 -10.014904 0 179200 -10.014904 -10.014904 0.00068779577 -0.00012591264 0.00032297728 0.0018663227 -10.014904 0 179300 -10.014904 -10.014904 5.0461211e-05 7.9820146e-07 5.2561262e-05 9.8024169e-05 -10.014904 0 179400 -10.014904 -10.014904 1.9862746e-06 -6.1598433e-07 3.5044857e-06 3.0703223e-06 -10.014904 0 179459 -10.014904 -10.014904 1.8874155e-09 1.0580025e-07 -8.1623614e-08 -1.851439e-08 -10.014904 0 Loop time of 6.17867 on 1 procs for 705 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0146621666 -10.0149042559 -10.0149042559 Force two-norm initial, final = 0.0639936 4.11845e-10 Force max component initial, final = 0.0575916 2.77283e-10 Final line search alpha, max atom move = 0.5 1.38642e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9902 | 5.9902 | 5.9902 | 0.0 | 96.95 Neigh | 0.014706 | 0.014706 | 0.014706 | 0.0 | 0.24 Comm | 0.048479 | 0.048479 | 0.048479 | 0.0 | 0.78 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.03 Other | | 0.1235 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179459 -10.011103 -10.011103 7.321816 -4.7419139 6.1250443 20.582318 -10.011103 0 179500 -10.011299 -10.011299 0.11435487 0.18583283 0.071714846 0.085516938 -10.011299 0 179600 -10.011307 -10.011307 0.033713847 0.0010372756 0.043877807 0.056226459 -10.011307 0 179700 -10.011307 -10.011307 -0.00050755156 -0.004346584 -0.0010442996 0.0038682288 -10.011307 0 179800 -10.011307 -10.011307 -0.0011322865 -0.0043222575 -0.0049972111 0.005922609 -10.011307 0 179900 -10.011307 -10.011307 0.0014159244 0.00065252283 0.0013525303 0.0022427201 -10.011307 0 180000 -10.011307 -10.011307 5.1030463e-07 2.7693846e-07 -1.6759552e-08 1.270735e-06 -10.011307 0 180100 -10.011307 -10.011307 9.1555027e-08 1.2812687e-07 3.7911217e-08 1.08627e-07 -10.011307 0 180166 -10.011307 -10.011307 -1.4499299e-09 -1.1670575e-09 -1.71883e-09 -1.4639023e-09 -10.011307 0 Loop time of 6.98417 on 1 procs for 707 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0111030814 -10.0113073356 -10.0113073356 Force two-norm initial, final = 0.05888 7.99823e-12 Force max component initial, final = 0.0539352 4.50504e-12 Final line search alpha, max atom move = 0.5 2.25252e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7436 | 6.7436 | 6.7436 | 0.0 | 96.56 Neigh | 0.014153 | 0.014153 | 0.014153 | 0.0 | 0.20 Comm | 0.067516 | 0.067516 | 0.067516 | 0.0 | 0.97 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.02 Other | | 0.1572 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 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 : 180166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180166 -10.008193 -10.008193 6.1273287 -3.5182388 4.7835339 17.116691 -10.008193 0 180200 -10.008326 -10.008326 0.11536748 0.10237525 0.38436029 -0.1406331 -10.008326 0 180300 -10.008334 -10.008334 -0.0014640999 -0.020613294 0.038059862 -0.021838868 -10.008334 0 180400 -10.008334 -10.008334 0.015630403 0.02116453 0.013027451 0.012699228 -10.008334 0 180500 -10.008334 -10.008334 -0.010005165 -0.023688461 -0.015801929 0.0094748939 -10.008334 0 180600 -10.008334 -10.008334 -0.004080188 0.002117774 -0.0030814812 -0.011276857 -10.008334 0 180700 -10.008334 -10.008334 0.00059672794 0.0005178575 0.00039839053 0.00087393578 -10.008334 0 180784 -10.008334 -10.008334 6.3240274e-06 2.2112223e-05 1.0020017e-05 -1.3160158e-05 -10.008334 0 Loop time of 4.20692 on 1 procs for 618 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0081929878 -10.0083338188 -10.0083338188 Force two-norm initial, final = 0.0485205 7.26439e-08 Force max component initial, final = 0.0448652 5.79755e-08 Final line search alpha, max atom move = 1 5.79755e-08 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0639 | 4.0639 | 4.0639 | 0.0 | 96.60 Neigh | 0.0083957 | 0.0083957 | 0.0083957 | 0.0 | 0.20 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 0.88 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.09629 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 180784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180784 -10.006041 -10.006041 4.5641418 -2.4385684 3.4012712 12.729722 -10.006041 0 180800 -10.00611 -10.00611 0.20732443 0.36088561 0.17455917 0.086528491 -10.00611 0 180900 -10.006119 -10.006119 0.066559399 0.094541747 0.11977054 -0.014634089 -10.006119 0 181000 -10.006119 -10.006119 -0.004964854 -0.017143027 -0.043794098 0.046042563 -10.006119 0 181100 -10.006119 -10.006119 -0.0043058905 0.03784406 -3.1159221e-05 -0.050730572 -10.006119 0 181200 -10.006119 -10.006119 0.0064971774 0.015451592 -0.0039048966 0.0079448364 -10.006119 0 181300 -10.006119 -10.006119 0.0062663488 0.007487205 0.0033199054 0.0079919358 -10.006119 0 181400 -10.006119 -10.006119 0.0017632067 0.0025362525 0.00093660934 0.0018167582 -10.006119 0 181500 -10.006119 -10.006119 0.00041295714 0.00027397302 0.00032011427 0.00064478413 -10.006119 0 181600 -10.006119 -10.006119 3.6961729e-05 -0.00011006337 -5.640094e-05 0.0002773495 -10.006119 0 181700 -10.006119 -10.006119 -0.00024415433 -0.00032441237 -0.00037243551 -3.5615125e-05 -10.006119 0 181800 -10.006119 -10.006119 -2.8275094e-05 -1.6268428e-05 -1.5154446e-05 -5.3402407e-05 -10.006119 0 181845 -10.006119 -10.006119 -4.3781565e-08 3.8305632e-07 -1.7049013e-07 -3.4391089e-07 -10.006119 0 Loop time of 7.10993 on 1 procs for 1061 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0060408465 -10.0061191667 -10.0061191667 Force two-norm initial, final = 0.035893 2.40981e-08 Force max component initial, final = 0.0333737 6.13679e-09 Final line search alpha, max atom move = 0.5 3.06839e-09 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8694 | 6.8694 | 6.8694 | 0.0 | 96.62 Neigh | 0.008281 | 0.008281 | 0.008281 | 0.0 | 0.12 Comm | 0.06294 | 0.06294 | 0.06294 | 0.0 | 0.89 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.03 Other | | 0.167 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 181845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181845 -10.004708 -10.004708 2.8572145 -1.6185897 2.1749241 8.0153091 -10.004708 0 181900 -10.004738 -10.004738 0.37638896 0.28547737 0.38116941 0.4625201 -10.004738 0 182000 -10.004739 -10.004739 -0.045183152 -0.068659082 0.0140928 -0.080983175 -10.004739 0 182100 -10.004739 -10.004739 0.016181628 0.012154466 0.017098292 0.019292126 -10.004739 0 182200 -10.004739 -10.004739 0.0018971531 0.0020030651 0.0020236451 0.0016647491 -10.004739 0 182224 -10.004739 -10.004739 -1.914107e-06 -2.0665857e-05 6.1554549e-06 8.7680811e-06 -10.004739 0 Loop time of 2.64447 on 1 procs for 379 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 = -10.0047078816 -10.0047387209 -10.0047387209 Force two-norm initial, final = 0.0226503 1.90276e-07 Force max component initial, final = 0.0210173 5.41961e-08 Final line search alpha, max atom move = 0.5 2.7098e-08 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5536 | 2.5536 | 2.5536 | 0.0 | 96.56 Neigh | 0.0061541 | 0.0061541 | 0.0061541 | 0.0 | 0.23 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 0.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.06035 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 182224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182224 -10.004221 -10.004221 1.0097725 -0.75436126 0.84554342 2.9381354 -10.004221 0 182300 -10.004225 -10.004225 -0.014530949 0.046529466 0.010928889 -0.1010512 -10.004225 0 182400 -10.004225 -10.004225 -0.003913668 -0.022850894 0.0013508168 0.0097590737 -10.004225 0 182500 -10.004225 -10.004225 0.0024978612 0.027653243 0.01439839 -0.034558049 -10.004225 0 182600 -10.004225 -10.004225 0.0095958374 0.0083903678 0.0082325158 0.012164629 -10.004225 0 182700 -10.004225 -10.004225 0.0040690953 0.0015315178 0.0022641114 0.0084116565 -10.004225 0 182800 -10.004225 -10.004225 0.00015002371 -0.00030725986 -0.00028402239 0.0010413534 -10.004225 0 182900 -10.004225 -10.004225 -0.0002233621 -0.000577629 -0.0004814276 0.00038897028 -10.004225 0 183000 -10.004225 -10.004225 0.00021923079 0.00036109261 0.00012199483 0.00017460492 -10.004225 0 183100 -10.004225 -10.004225 -1.7253849e-06 1.9124562e-07 -4.5125533e-06 -8.548471e-07 -10.004225 0 183200 -10.004225 -10.004225 1.0402634e-06 1.8116694e-06 6.8295767e-07 6.2616316e-07 -10.004225 0 183284 -10.004225 -10.004225 7.147501e-11 -2.0441923e-08 -1.9407744e-08 4.0064093e-08 -10.004225 0 Loop time of 7.32621 on 1 procs for 1060 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0042205422 -10.0042248724 -10.0042248724 Force two-norm initial, final = 0.00843154 2.22672e-10 Force max component initial, final = 0.00770506 1.05065e-10 Final line search alpha, max atom move = 0.5 5.25324e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0708 | 7.0708 | 7.0708 | 0.0 | 96.51 Neigh | 0.0042002 | 0.0042002 | 0.0042002 | 0.0 | 0.06 Comm | 0.076581 | 0.076581 | 0.076581 | 0.0 | 1.05 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.01 Modify | 0.0024619 | 0.0024619 | 0.0024619 | 0.0 | 0.03 Other | | 0.1718 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183284 -10.004583 -10.004583 -0.65706547 0.46688823 -0.49217142 -1.9459132 -10.004583 0 183300 -10.004584 -10.004584 -0.64361268 -0.47399391 -0.59613988 -0.86070424 -10.004584 0 183400 -10.004585 -10.004585 0.0046404506 0.0082401888 0.0028904175 0.0027907455 -10.004585 0 183500 -10.004585 -10.004585 0.00035202996 0.00049588355 0.00017988253 0.0003803238 -10.004585 0 183600 -10.004585 -10.004585 -2.8900444e-08 2.0959878e-07 -7.638768e-07 4.6757669e-07 -10.004585 0 183644 -10.004585 -10.004585 3.7643343e-10 -9.5175864e-08 -1.3213912e-08 1.0951908e-07 -10.004585 0 Loop time of 2.38376 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0045827255 -10.0045846029 -10.0045846029 Force two-norm initial, final = 0.00551572 5.63769e-10 Force max component initial, final = 0.00510322 2.87218e-10 Final line search alpha, max atom move = 0.5 1.43609e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.91 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.04 Other | | 0.05705 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 183644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183644 -10.00579 -10.00579 -2.2657241 1.5431724 -1.7098633 -6.6304813 -10.00579 0 183700 -10.005812 -10.005812 0.092239902 0.16921094 0.049540159 0.057968605 -10.005812 0 183800 -10.005812 -10.005812 0.0047543189 0.0047220822 -0.0023717524 0.011912627 -10.005812 0 183900 -10.005812 -10.005812 -1.0672541e-06 -5.4630545e-05 1.2506444e-05 3.8922338e-05 -10.005812 0 184000 -10.005812 -10.005812 -2.4714348e-05 -2.4396487e-05 -2.3477687e-05 -2.626887e-05 -10.005812 0 184009 -10.005812 -10.005812 -2.9971935e-07 -3.1155205e-07 -4.4910521e-07 -1.385008e-07 -10.005812 0 Loop time of 2.48182 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.005789626 -10.0058122065 -10.0058122065 Force two-norm initial, final = 0.0187976 1.95772e-08 Force max component initial, final = 0.0173882 5.26699e-09 Final line search alpha, max atom move = 0.5 2.6335e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3928 | 2.3928 | 2.3928 | 0.0 | 96.41 Neigh | 0.0056973 | 0.0056973 | 0.0056973 | 0.0 | 0.23 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 0.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.03 Other | | 0.05906 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 184009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184009 -10.007821 -10.007821 -4.0966453 1.9866002 -2.9907667 -11.285769 -10.007821 0 184100 -10.007886 -10.007886 0.065111979 -0.032908409 0.42051212 -0.19226778 -10.007886 0 184200 -10.007886 -10.007886 0.026848473 0.017287906 0.068635246 -0.0053777338 -10.007886 0 184300 -10.007886 -10.007886 0.017800425 0.0088268755 0.020930505 0.023643895 -10.007886 0 184400 -10.007886 -10.007886 -0.0003904135 0.0009101096 0.00026259142 -0.0023439415 -10.007886 0 184500 -10.007886 -10.007886 0.00043887546 0.00076017557 0.00086807138 -0.00031162057 -10.007886 0 184600 -10.007886 -10.007886 0.00012201201 0.00013075053 -9.4668351e-05 0.00032995386 -10.007886 0 184608 -10.007886 -10.007886 0.00010793443 0.0001285897 0.00018653858 8.6750057e-06 -10.007886 0 Loop time of 4.04956 on 1 procs for 599 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 = -10.0078213934 -10.0078864522 -10.0078864522 Force two-norm initial, final = 0.031706 5.96023e-07 Force max component initial, final = 0.0295939 4.89079e-07 Final line search alpha, max atom move = 1 4.89079e-07 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9081 | 3.9081 | 3.9081 | 0.0 | 96.51 Neigh | 0.0075004 | 0.0075004 | 0.0075004 | 0.0 | 0.19 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.93 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.03 Other | | 0.09479 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184608 -10.010621 -10.010621 -5.4324243 3.1261736 -4.2437714 -15.179675 -10.010621 0 184700 -10.010741 -10.010741 -0.63235989 -0.45931962 -1.285369 -0.15239105 -10.010741 0 184800 -10.010742 -10.010742 -0.023672731 -0.013847861 -0.0096161202 -0.047554213 -10.010742 0 184900 -10.010742 -10.010742 -0.024574051 0.0024990699 -0.084679949 0.0084587249 -10.010742 0 185000 -10.010742 -10.010742 -0.041426 -0.039102569 -0.033997534 -0.051177897 -10.010742 0 185100 -10.010742 -10.010742 4.0133473e-06 -0.00036429695 1.3131536e-05 0.00036320546 -10.010742 0 185200 -10.010742 -10.010742 7.9798023e-06 2.5397567e-06 7.2542812e-06 1.4145369e-05 -10.010742 0 185300 -10.010742 -10.010742 9.85483e-07 6.1591184e-07 2.1071971e-06 2.3334005e-07 -10.010742 0 185319 -10.010742 -10.010742 -1.335916e-08 5.4238539e-07 3.4084461e-07 -9.2330748e-07 -10.010742 0 Loop time of 4.97527 on 1 procs for 711 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0106209599 -10.0107421432 -10.0107421432 Force two-norm initial, final = 0.0430153 3.26039e-09 Force max component initial, final = 0.0397983 2.4208e-09 Final line search alpha, max atom move = 0.5 1.2104e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8057 | 4.8057 | 4.8057 | 0.0 | 96.59 Neigh | 0.011943 | 0.011943 | 0.011943 | 0.0 | 0.24 Comm | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.89 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.03 Other | | 0.1115 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 13 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 : 185319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185319 -10.014073 -10.014073 -6.3270703 4.0967225 -5.2164047 -17.861529 -10.014073 0 185400 -10.014247 -10.014247 -0.3573368 -0.11398287 -0.76586009 -0.19216745 -10.014247 0 185500 -10.014251 -10.014251 0.00031248598 -0.005433887 -0.0054843409 0.011855686 -10.014251 0 185600 -10.014252 -10.014252 0.00031642095 -0.0061882953 -0.0040787825 0.011216341 -10.014252 0 185700 -10.014252 -10.014252 8.0942861e-05 4.3630689e-05 -4.7021802e-05 0.0002462197 -10.014252 0 185703 -10.014252 -10.014252 3.9571428e-05 -0.0002427886 0.00015444416 0.00020705873 -10.014252 0 Loop time of 2.55978 on 1 procs for 384 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 = -10.0140728292 -10.014251522 -10.014251522 Force two-norm initial, final = 0.0510441 9.64626e-07 Force max component initial, final = 0.0468198 6.36197e-07 Final line search alpha, max atom move = 1 6.36197e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4625 | 2.4625 | 2.4625 | 0.0 | 96.20 Neigh | 0.015417 | 0.015417 | 0.015417 | 0.0 | 0.60 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.02 Other | | 0.0585 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 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 : 185703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185703 -10.017958 -10.017958 -7.0869483 4.9557585 -6.3638585 -19.852745 -10.017958 0 185800 -10.018179 -10.018179 0.40091205 0.074433837 0.09186161 1.0364407 -10.018179 0 185900 -10.01818 -10.01818 0.00044091268 -0.014620053 -0.05128352 0.067226311 -10.01818 0 186000 -10.01818 -10.01818 -0.00015366603 0.0038378118 0.003422249 -0.0077210588 -10.01818 0 186100 -10.01818 -10.01818 -0.00015454691 -0.00014842955 -0.00014856731 -0.00016664386 -10.01818 0 186200 -10.01818 -10.01818 -5.7930782e-05 -4.6503158e-06 -3.9035488e-06 -0.00016523848 -10.01818 0 186300 -10.01818 -10.01818 1.0333158e-05 3.6153238e-05 3.3475963e-05 -3.8629727e-05 -10.01818 0 186365 -10.01818 -10.01818 2.1141513e-06 8.1522526e-06 7.6994841e-06 -9.5092828e-06 -10.01818 0 Loop time of 5.4171 on 1 procs for 662 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017957598 -10.0181795604 -10.0181795604 Force two-norm initial, final = 0.0573647 3.96153e-08 Force max component initial, final = 0.0520263 2.49213e-08 Final line search alpha, max atom move = 1 2.49213e-08 Iterations, force evaluations = 662 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2361 | 5.2361 | 5.2361 | 0.0 | 96.66 Neigh | 0.021305 | 0.021305 | 0.021305 | 0.0 | 0.39 Comm | 0.050536 | 0.050536 | 0.050536 | 0.0 | 0.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.1076 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186365 -10.021889 -10.021889 -7.078114 5.9166307 -7.297038 -19.853935 -10.021889 0 186400 -10.022095 -10.022095 -0.20442728 -0.87991801 -0.0091902875 0.27582645 -10.022095 0 186500 -10.022113 -10.022113 0.40957666 0.31888905 0.16640116 0.74343978 -10.022113 0 186600 -10.022113 -10.022113 -0.017158536 -0.011914058 -0.073142687 0.033581137 -10.022113 0 186700 -10.022113 -10.022113 0.0078772799 0.087257433 -0.10513544 0.041509849 -10.022113 0 186800 -10.022113 -10.022113 0.0019833931 -0.0017138368 0.0020810945 0.0055829217 -10.022113 0 186900 -10.022113 -10.022113 0.00086740487 8.8073985e-05 0.003523658 -0.0010095173 -10.022113 0 187000 -10.022113 -10.022113 -8.4732025e-05 -0.00023781881 -3.3352016e-05 1.6974755e-05 -10.022113 0 187070 -10.022113 -10.022113 1.0014508e-06 -9.5270005e-06 2.529304e-05 -1.2761687e-05 -10.022113 0 Loop time of 6.85929 on 1 procs for 705 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0218887822 -10.0221130389 -10.0221130389 Force two-norm initial, final = 0.0587225 9.48653e-08 Force max component initial, final = 0.0520153 6.62548e-08 Final line search alpha, max atom move = 0.5 3.31274e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5884 | 6.5884 | 6.5884 | 0.0 | 96.05 Neigh | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.31 Comm | 0.071767 | 0.071767 | 0.071767 | 0.0 | 1.05 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.02 Other | | 0.1757 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 187070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187070 -10.025241 -10.025241 -5.8286329 7.0130789 -7.8918008 -16.607177 -10.025241 0 187100 -10.025381 -10.025381 0.37864754 1.3191302 -0.91334908 0.73016151 -10.025381 0 187200 -10.025396 -10.025396 -0.015096733 0.090523365 0.44751494 -0.58332851 -10.025396 0 187300 -10.025399 -10.025399 0.056741323 0.060862385 0.22822594 -0.11886436 -10.025399 0 187400 -10.0254 -10.0254 0.0025961059 0.032827884 0.028194376 -0.053233943 -10.0254 0 187500 -10.0254 -10.0254 0.03206846 0.064381377 -0.020579384 0.052403385 -10.0254 0 187600 -10.0254 -10.0254 0.0016024567 0.0028631328 0.0031651624 -0.0012209251 -10.0254 0 187700 -10.0254 -10.0254 0.00015532153 0.00033702297 0.0002655418 -0.00013660017 -10.0254 0 187800 -10.0254 -10.0254 -4.8508944e-06 7.0584064e-05 -1.009035e-05 -7.5046397e-05 -10.0254 0 187820 -10.0254 -10.0254 2.6312562e-05 1.6385633e-05 2.155836e-05 4.0993692e-05 -10.0254 0 Loop time of 5.43795 on 1 procs for 750 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0252410879 -10.0253996647 -10.0253996647 Force two-norm initial, final = 0.0524794 1.44995e-07 Force max component initial, final = 0.0434975 1.07377e-07 Final line search alpha, max atom move = 1 1.07377e-07 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2553 | 5.2553 | 5.2553 | 0.0 | 96.64 Neigh | 0.008599 | 0.008599 | 0.008599 | 0.0 | 0.16 Comm | 0.049694 | 0.049694 | 0.049694 | 0.0 | 0.91 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.03 Other | | 0.1224 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 187820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187820 -10.027129 -10.027129 -3.3311417 7.6345259 -8.0722072 -9.5557439 -10.027129 0 187900 -10.027181 -10.027181 0.58766449 0.40057094 0.63054596 0.73187656 -10.027181 0 188000 -10.027182 -10.027182 0.0052906139 -0.059373647 -0.011950499 0.087195988 -10.027182 0 188100 -10.027182 -10.027182 -0.014651346 -0.020113606 -0.013705921 -0.010134512 -10.027182 0 188200 -10.027182 -10.027182 0.00030626742 0.00080579317 -0.00054309826 0.00065610736 -10.027182 0 188300 -10.027182 -10.027182 0.00012963398 0.0002278051 8.681104e-05 7.4285803e-05 -10.027182 0 188400 -10.027182 -10.027182 -1.8926999e-05 9.5739626e-05 -0.00010508547 -4.7435159e-05 -10.027182 0 188447 -10.027182 -10.027182 -5.2338687e-05 -0.0001075673 -0.00012405457 7.4605809e-05 -10.027182 0 Loop time of 4.67737 on 1 procs for 627 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0271289703 -10.0271816771 -10.0271816771 Force two-norm initial, final = 0.0387731 4.78036e-07 Force max component initial, final = 0.0250231 3.24878e-07 Final line search alpha, max atom move = 1 3.24878e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5297 | 4.5297 | 4.5297 | 0.0 | 96.84 Neigh | 0.0061138 | 0.0061138 | 0.0061138 | 0.0 | 0.13 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 0.85 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.03 Other | | 0.1003 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 188447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188447 -10.026624 -10.026624 1.1310157 8.1936926 -7.447072 2.6464266 -10.026624 0 188500 -10.026631 -10.026631 0.0015414916 0.0030705079 -0.0079185817 0.0094725486 -10.026631 0 188600 -10.026631 -10.026631 -0.00080370648 -0.0029252342 -0.0034243653 0.00393848 -10.026631 0 188700 -10.026631 -10.026631 -0.0042475684 -0.0031781736 -0.0041722778 -0.0053922538 -10.026631 0 188780 -10.026631 -10.026631 -0.0013687389 -0.0011486082 -0.0011320775 -0.0018255311 -10.026631 0 Loop time of 2.36286 on 1 procs for 333 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0266238505 -10.0266314209 -10.0266314209 Force two-norm initial, final = 0.0298499 6.71842e-06 Force max component initial, final = 0.0214539 4.77985e-06 Final line search alpha, max atom move = 1 4.77985e-06 Iterations, force evaluations = 333 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2889 | 2.2889 | 2.2889 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 0.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.05207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188780 -10.023213 -10.023213 6.4557763 7.8851195 -6.1202496 17.602459 -10.023213 0 188800 -10.023349 -10.023349 0.31097515 2.2816084 -4.0569165 2.7082336 -10.023349 0 188900 -10.02337 -10.02337 -0.4940791 -0.63871354 -0.50923119 -0.33429258 -10.02337 0 189000 -10.023371 -10.023371 0.20642577 0.1266796 0.13904815 0.35354955 -10.023371 0 189100 -10.023372 -10.023372 -0.032857919 -0.01461763 0.047940105 -0.13189623 -10.023372 0 189200 -10.023372 -10.023372 -0.0018486264 -0.0045574572 -0.001651222 0.00066279991 -10.023372 0 189287 -10.023372 -10.023372 0.0001795029 0.00083233548 0.00047855614 -0.00077238291 -10.023372 0 Loop time of 3.57098 on 1 procs for 507 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 = -10.0232125979 -10.0233716611 -10.0233716611 Force two-norm initial, final = 0.0540278 4.31684e-06 Force max component initial, final = 0.046091 2.17966e-06 Final line search alpha, max atom move = 1 2.17966e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4465 | 3.4465 | 3.4465 | 0.0 | 96.52 Neigh | 0.0095744 | 0.0095744 | 0.0095744 | 0.0 | 0.27 Comm | 0.032662 | 0.032662 | 0.032662 | 0.0 | 0.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.08095 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 189287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189287 -10.017249 -10.017249 11.770641 6.9103369 -4.2999919 32.701579 -10.017249 0 189300 -10.017651 -10.017651 0.062852896 1.199531 0.38569276 -1.396665 -10.017651 0 189400 -10.017745 -10.017745 0.2630891 -0.22670473 0.29033266 0.72563937 -10.017745 0 189500 -10.017748 -10.017748 0.49514276 0.37202947 0.70148988 0.41190893 -10.017748 0 189600 -10.017749 -10.017749 0.22015076 0.11848476 0.28977657 0.25219096 -10.017749 0 189700 -10.01775 -10.01775 -0.00120084 -0.0022447849 -0.0079894926 0.0066317574 -10.01775 0 189800 -10.01775 -10.01775 0.00026869711 0.00017086149 0.0005789108 5.6319039e-05 -10.01775 0 189900 -10.01775 -10.01775 -0.00012974716 -0.00014973469 -0.00017725553 -6.2251256e-05 -10.01775 0 189993 -10.01775 -10.01775 1.2592556e-09 5.3607885e-08 -3.327064e-08 -1.6559478e-08 -10.01775 0 Loop time of 5.65622 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172489963 -10.0177495846 -10.0177495846 Force two-norm initial, final = 0.0903309 5.11291e-10 Force max component initial, final = 0.0856451 1.40453e-10 Final line search alpha, max atom move = 0.5 7.02264e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1968 | 5.1968 | 5.1968 | 0.0 | 91.88 Neigh | 0.031917 | 0.031917 | 0.031917 | 0.0 | 0.56 Comm | 0.049159 | 0.049159 | 0.049159 | 0.0 | 0.87 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.2642 | 0.2642 | 0.2642 | 0.0 | 4.67 Other | | 0.1139 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189993 -10.009778 -10.009778 15.044063 4.7558937 -2.6876953 43.063989 -10.009778 0 190000 -10.010348 -10.010348 1.4888769 1.0401655 -0.98704324 4.4135085 -10.010348 0 190100 -10.010614 -10.010614 0.044645215 -0.61707152 0.36565347 0.3853537 -10.010614 0 190200 -10.010615 -10.010615 -0.061564928 -0.13770422 0.036815031 -0.083805595 -10.010615 0 190300 -10.010615 -10.010615 -0.070246224 0.033187441 -0.1694912 -0.074434914 -10.010615 0 190400 -10.010615 -10.010615 -0.00048165968 0.00045016118 0.0015470619 -0.0034422021 -10.010615 0 190500 -10.010615 -10.010615 -0.0016819004 0.0028107612 -0.0095507167 0.0016942545 -10.010615 0 190600 -10.010615 -10.010615 -4.2695176e-05 -9.4056143e-05 -6.0648399e-05 2.6619013e-05 -10.010615 0 190699 -10.010615 -10.010615 -1.3205433e-09 8.5857957e-08 7.7405626e-08 -1.6722521e-07 -10.010615 0 Loop time of 5.06194 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 = -10.0097782161 -10.010615141 -10.010615141 Force two-norm initial, final = 0.116527 1.00757e-08 Force max component initial, final = 0.112827 1.92595e-09 Final line search alpha, max atom move = 0.5 9.62974e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8701 | 4.8701 | 4.8701 | 0.0 | 96.21 Neigh | 0.033958 | 0.033958 | 0.033958 | 0.0 | 0.67 Comm | 0.042359 | 0.042359 | 0.042359 | 0.0 | 0.84 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.02 Other | | 0.1141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 190699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190699 -10.001865 -10.001865 16.746829 2.8066244 -1.3571011 48.790962 -10.001865 0 190700 -10.001917 -10.001917 -9.6621372 -11.491059 -12.32591 -5.1694419 -10.001917 0 190800 -10.002885 -10.002885 -0.2703464 -0.92744659 -0.55393748 0.67034486 -10.002885 0 190900 -10.002892 -10.002892 -0.12330927 -0.053252689 -0.30582559 -0.010849536 -10.002892 0 191000 -10.002893 -10.002893 0.0053484398 0.027387608 -0.015932112 0.0045898232 -10.002893 0 191100 -10.002893 -10.002893 0.011495297 0.015101543 -0.0078943661 0.027278713 -10.002893 0 191200 -10.002893 -10.002893 0.00039834146 -0.00078401045 -0.00024774351 0.0022267783 -10.002893 0 191287 -10.002893 -10.002893 -0.00014457061 -0.00025674394 -0.00018345624 6.4883539e-06 -10.002893 0 Loop time of 4.1821 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0018646481 -10.0028927178 -10.0028927178 Force two-norm initial, final = 0.131233 8.6268e-07 Force max component initial, final = 0.127895 6.73465e-07 Final line search alpha, max atom move = 1 6.73465e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.023 | 4.023 | 4.023 | 0.0 | 96.20 Neigh | 0.029071 | 0.029071 | 0.029071 | 0.0 | 0.70 Comm | 0.035122 | 0.035122 | 0.035122 | 0.0 | 0.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Other | | 0.09378 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 191287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191287 -9.9942548 -9.9942548 16.621845 0.84070479 -0.50466799 49.529499 -9.9942548 0 191300 -9.9950929 -9.9950929 -1.0892929 -0.82655404 -0.78902822 -1.6522963 -9.9950929 0 191400 -9.9952788 -9.9952788 -0.12305258 0.44378724 -0.67718585 -0.13575914 -9.9952788 0 191500 -9.9952853 -9.9952853 -0.37696234 -1.0073796 0.47148184 -0.59498929 -9.9952853 0 191600 -9.9952886 -9.9952886 0.134283 0.19295098 0.31809567 -0.10819766 -9.9952886 0 191700 -9.9952888 -9.9952888 -0.0079352177 -0.005624253 -0.012851779 -0.0053296216 -9.9952888 0 191800 -9.9952888 -9.9952888 0.00099558481 -5.3105554e-05 0.0013230953 0.0017167647 -9.9952888 0 191900 -9.9952888 -9.9952888 -1.5654337e-05 -2.6915677e-05 1.4478302e-06 -2.1495163e-05 -9.9952888 0 192000 -9.9952888 -9.9952888 -1.0172531e-06 3.0847279e-06 2.3021188e-06 -8.4386059e-06 -9.9952888 0 192007 -9.9952888 -9.9952888 -1.1942997e-06 -2.7280502e-06 2.4061832e-06 -3.2610322e-06 -9.9952888 0 Loop time of 5.0703 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 = -9.99425476934 -9.995288817 -9.995288817 Force two-norm initial, final = 0.132977 1.54028e-08 Force max component initial, final = 0.129906 8.5525e-09 Final line search alpha, max atom move = 0.5 4.27625e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8801 | 4.8801 | 4.8801 | 0.0 | 96.25 Neigh | 0.032421 | 0.032421 | 0.032421 | 0.0 | 0.64 Comm | 0.042466 | 0.042466 | 0.042466 | 0.0 | 0.84 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.02 Other | | 0.114 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 192007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192007 -9.9872999 -9.9872999 15.404159 -0.8212849 0.0083540408 47.025409 -9.9872999 0 192100 -9.9882108 -9.9882108 -0.5508563 -0.41152806 0.64278783 -1.8838287 -9.9882108 0 192200 -9.988221 -9.988221 -0.20588902 -0.088725644 -0.70331216 0.17437074 -9.988221 0 192300 -9.9882241 -9.9882241 -0.12018385 -0.32255761 0.2780647 -0.31605863 -9.9882241 0 192400 -9.9882277 -9.9882277 0.16300483 0.2219916 0.083600306 0.18342259 -9.9882277 0 192500 -9.9882279 -9.9882279 0.018665939 0.042144196 -0.0026754925 0.016529113 -9.9882279 0 192600 -9.9882279 -9.9882279 -7.2465009e-05 0.011330205 0.0051720603 -0.01671966 -9.9882279 0 192700 -9.9882279 -9.9882279 -0.00053920375 -0.0015665799 0.00039261493 -0.00044364631 -9.9882279 0 192800 -9.9882279 -9.9882279 -3.7265256e-06 -1.9095501e-06 -2.3713878e-06 -6.8986389e-06 -9.9882279 0 192900 -9.9882279 -9.9882279 -2.5051656e-07 -3.5567326e-07 -4.1984785e-07 2.397143e-08 -9.9882279 0 192971 -9.9882279 -9.9882279 -1.665646e-08 -4.0616808e-09 -1.5183057e-08 -3.0724642e-08 -9.9882279 0 Loop time of 6.71811 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 = -9.9872999049 -9.98822791167 -9.98822791167 Force two-norm initial, final = 0.126248 9.07918e-11 Force max component initial, final = 0.123411 8.06286e-11 Final line search alpha, max atom move = 1 8.06286e-11 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4913 | 6.4913 | 6.4913 | 0.0 | 96.62 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 0.29 Comm | 0.054726 | 0.054726 | 0.054726 | 0.0 | 0.81 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.02 Other | | 0.151 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192971 -9.9811743 -9.9811743 13.970318 -1.3084359 0.24104316 42.978347 -9.9811743 0 193000 -9.9818682 -9.9818682 0.7832196 0.25942819 2.5704978 -0.48026714 -9.9818682 0 193100 -9.981939 -9.981939 0.73056245 1.2460573 0.28016706 0.66546297 -9.981939 0 193200 -9.9819399 -9.9819399 -0.087987447 -0.10053506 -0.029541558 -0.13388572 -9.9819399 0 193300 -9.98194 -9.98194 0.0032153164 -0.0031437878 0.0046503482 0.0081393888 -9.98194 0 193400 -9.98194 -9.98194 0.0001911299 0.00050113541 0.00061970637 -0.0005474521 -9.98194 0 193500 -9.98194 -9.98194 -5.7773925e-05 -0.00013213426 -0.00017029121 0.00012910369 -9.98194 0 193566 -9.98194 -9.98194 -8.3779986e-07 -2.6790672e-05 -2.652332e-05 5.0800591e-05 -9.98194 0 Loop time of 4.20734 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98117429918 -9.98193996481 -9.98193996481 Force two-norm initial, final = 0.115389 1.66452e-07 Force max component initial, final = 0.112855 1.33393e-07 Final line search alpha, max atom move = 1 1.33393e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0462 | 4.0462 | 4.0462 | 0.0 | 96.17 Neigh | 0.03102 | 0.03102 | 0.03102 | 0.0 | 0.74 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.83 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.02 Other | | 0.09406 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193566 -9.9759085 -9.9759085 12.080138 -1.8653546 0.38402982 37.721738 -9.9759085 0 193600 -9.9764633 -9.9764633 -1.9494614 0.11476511 1.5336768 -7.4968261 -9.9764633 0 193700 -9.9764994 -9.9764994 -0.12460402 -0.28291304 -0.24506028 0.15416127 -9.9764994 0 193800 -9.9764996 -9.9764996 -0.009585217 -0.019166169 -0.012038093 0.0024486112 -9.9764996 0 193900 -9.9764996 -9.9764996 -0.00077920795 -4.4947358e-06 -0.00086518754 -0.0014679416 -9.9764996 0 194000 -9.9764996 -9.9764996 -0.00036620338 -0.00056976633 -0.00014881063 -0.00038003317 -9.9764996 0 194100 -9.9764996 -9.9764996 1.3568291e-05 7.4349612e-06 2.0594334e-05 1.267558e-05 -9.9764996 0 194200 -9.9764996 -9.9764996 -1.4938259e-06 -6.6213905e-07 -2.899804e-06 -9.195346e-07 -9.9764996 0 194300 -9.9764996 -9.9764996 2.8102523e-09 2.7324435e-09 9.4924113e-10 4.7490724e-09 -9.9764996 0 194319 -9.9764996 -9.9764996 -1.0822258e-08 -1.8700567e-08 -1.0005842e-08 -3.7603646e-09 -9.9764996 0 Loop time of 5.37364 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97590845512 -9.97649963075 -9.97649963075 Force two-norm initial, final = 0.101352 6.63268e-11 Force max component initial, final = 0.0991059 4.91588e-11 Final line search alpha, max atom move = 0.5 2.45794e-11 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1872 | 5.1872 | 5.1872 | 0.0 | 96.53 Neigh | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.36 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 0.82 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.1214 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 194319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194319 -9.97148 -9.97148 10.209667 -1.9678016 0.454083 32.14272 -9.97148 0 194400 -9.9719091 -9.9719091 0.52059189 -1.296043 0.34760599 2.5102127 -9.9719091 0 194500 -9.9719122 -9.9719122 -0.017858782 0.11548952 -0.11683974 -0.052226135 -9.9719122 0 194600 -9.9719123 -9.9719123 4.5290293e-05 -0.0087395319 -0.021988872 0.030864275 -9.9719123 0 194700 -9.9719123 -9.9719123 1.6029556e-05 0.0021798567 -0.00070476053 -0.0014270075 -9.9719123 0 194800 -9.9719123 -9.9719123 8.8020309e-05 0.00019118008 7.3860064e-05 -9.7921925e-07 -9.9719123 0 194862 -9.9719123 -9.9719123 2.4197317e-06 4.2429879e-06 1.8864227e-06 1.1297844e-06 -9.9719123 0 Loop time of 3.82104 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97147995444 -9.9719122881 -9.9719122881 Force two-norm initial, final = 0.0864183 1.26674e-08 Force max component initial, final = 0.0844892 1.11582e-08 Final line search alpha, max atom move = 1 1.11582e-08 Iterations, force evaluations = 543 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6888 | 3.6888 | 3.6888 | 0.0 | 96.54 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 0.35 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 0.83 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.08598 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 194862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194862 -9.9678577 -9.9678577 8.1827466 -2.0854822 0.2408852 26.392837 -9.9678577 0 194900 -9.9681358 -9.9681358 0.2754304 0.60814073 0.60363008 -0.38547961 -9.9681358 0 195000 -9.9681527 -9.9681527 0.02275773 0.089261455 0.084502908 -0.10549117 -9.9681527 0 195100 -9.968153 -9.968153 0.022241409 0.13986029 -0.023093047 -0.050043017 -9.968153 0 195200 -9.9681532 -9.9681532 -0.025290837 0.031408812 -0.091381615 -0.015899707 -9.9681532 0 195300 -9.9681533 -9.9681533 -0.0014361688 -0.0030891973 -0.0028895905 0.0016702813 -9.9681533 0 195400 -9.9681533 -9.9681533 -0.00098050723 -0.0027319237 -0.00056915467 0.00035955672 -9.9681533 0 195500 -9.9681533 -9.9681533 -1.9746349e-05 -3.6919992e-05 5.0828565e-06 -2.7401911e-05 -9.9681533 0 195568 -9.9681533 -9.9681533 1.5074835e-10 9.6421711e-10 1.9035748e-09 -2.4155469e-09 -9.9681533 0 Loop time of 4.89153 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 = -9.96785770828 -9.96815330559 -9.96815330559 Force two-norm initial, final = 0.0710472 2.07486e-10 Force max component initial, final = 0.0694047 4.68793e-11 Final line search alpha, max atom move = 0.5 2.34397e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7263 | 4.7263 | 4.7263 | 0.0 | 96.62 Neigh | 0.011654 | 0.011654 | 0.011654 | 0.0 | 0.24 Comm | 0.040735 | 0.040735 | 0.040735 | 0.0 | 0.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.02 Other | | 0.1115 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 195568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195568 -9.9650031 -9.9650031 6.4899454 -1.6253866 0.20397654 20.891246 -9.9650031 0 195600 -9.9651731 -9.9651731 -0.074002939 -0.19798599 -0.17082378 0.14680096 -9.9651731 0 195700 -9.9651897 -9.9651897 -0.16623848 -0.081333988 -0.17079438 -0.24658708 -9.9651897 0 195800 -9.9651902 -9.9651902 -0.18083871 -0.24145192 -0.18621053 -0.11485369 -9.9651902 0 195900 -9.9651903 -9.9651903 -0.016072281 -0.047612474 -0.016218034 0.015613665 -9.9651903 0 196000 -9.9651904 -9.9651904 -0.0051365283 -0.017469915 -0.0047858697 0.0068461996 -9.9651904 0 196100 -9.9651904 -9.9651904 0.010326914 0.016795657 0.0064608879 0.0077241956 -9.9651904 0 196200 -9.9651904 -9.9651904 -0.0017908554 -0.00054315458 -0.0012211089 -0.0036083029 -9.9651904 0 196282 -9.9651904 -9.9651904 -0.00041586925 0.0011700734 -0.00049049084 -0.0019271903 -9.9651904 0 Loop time of 5.07245 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 = energy tolerance Energy initial, next-to-last, final = -9.96500314537 -9.96519039729 -9.96519039729 Force two-norm initial, final = 0.0562312 6.15269e-06 Force max component initial, final = 0.0549568 5.06971e-06 Final line search alpha, max atom move = 1 5.06971e-06 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9008 | 4.9008 | 4.9008 | 0.0 | 96.62 Neigh | 0.01542 | 0.01542 | 0.01542 | 0.0 | 0.30 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 0.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.02 Other | | 0.1141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 196282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196282 -9.9628795 -9.9628795 4.7558416 -1.4641646 0.23075717 15.500932 -9.9628795 0 196300 -9.9629696 -9.9629696 0.27891158 3.452752 0.84685332 -3.4628706 -9.9629696 0 196400 -9.9629841 -9.9629841 0.02486061 0.010401667 -0.0014763133 0.065656477 -9.9629841 0 196500 -9.9629842 -9.9629842 0.0069812079 0.0058572991 -1.5093001e-05 0.015101418 -9.9629842 0 196600 -9.9629842 -9.9629842 0.0020407865 -0.012905859 0.017237189 0.0017910293 -9.9629842 0 196700 -9.9629842 -9.9629842 -6.499584e-05 -0.00038402168 1.9731595e-05 0.00016930257 -9.9629842 0 196727 -9.9629842 -9.9629842 -2.9317062e-05 2.062958e-05 -6.8505743e-05 -4.0075022e-05 -9.9629842 0 Loop time of 3.14642 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9628794856 -9.96298420651 -9.96298420651 Force two-norm initial, final = 0.0417838 2.62615e-07 Force max component initial, final = 0.0407887 1.803e-07 Final line search alpha, max atom move = 1 1.803e-07 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0401 | 3.0401 | 3.0401 | 0.0 | 96.62 Neigh | 0.0077431 | 0.0077431 | 0.0077431 | 0.0 | 0.25 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.02 Other | | 0.07163 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 196727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196727 -9.9614629 -9.9614629 3.099663 -1.001472 0.13288004 10.167581 -9.9614629 0 196800 -9.9615071 -9.9615071 -0.1884427 0.33774459 -0.73043398 -0.1726387 -9.9615071 0 196900 -9.9615088 -9.9615088 -0.17466872 -0.41478493 -0.032335184 -0.076886047 -9.9615088 0 197000 -9.9615092 -9.9615092 -0.0070646171 0.054895713 0.085474406 -0.16156397 -9.9615092 0 197100 -9.9615095 -9.9615095 0.1145047 0.098034653 0.16678323 0.078696216 -9.9615095 0 197200 -9.9615095 -9.9615095 0.0016451409 0.0025310809 0.0010199003 0.0013844416 -9.9615095 0 197300 -9.9615095 -9.9615095 6.1973074e-07 8.7128006e-07 -5.104195e-07 1.4983317e-06 -9.9615095 0 197400 -9.9615095 -9.9615095 4.5651398e-08 -1.8222268e-08 2.634417e-07 -1.0826524e-07 -9.9615095 0 197438 -9.9615095 -9.9615095 4.0160579e-11 -8.4719273e-11 9.7841437e-11 1.0735957e-10 -9.9615095 0 Loop time of 4.89652 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 = -9.96146289412 -9.9615095258 -9.9615095258 Force two-norm initial, final = 0.0274319 1.19034e-11 Force max component initial, final = 0.0267606 3.17412e-12 Final line search alpha, max atom move = 1 3.17412e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7391 | 4.7391 | 4.7391 | 0.0 | 96.79 Neigh | 0.0052788 | 0.0052788 | 0.0052788 | 0.0 | 0.11 Comm | 0.039773 | 0.039773 | 0.039773 | 0.0 | 0.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.111 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 197438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197438 -9.9607375 -9.9607375 1.8004032 -0.31004293 0.18949329 5.5217592 -9.9607375 0 197500 -9.9607504 -9.9607504 -0.035349952 -0.13386428 -0.047714287 0.075528712 -9.9607504 0 197600 -9.9607506 -9.9607506 0.0013279044 0.0019761368 0.0078793154 -0.0058717391 -9.9607506 0 197700 -9.9607506 -9.9607506 0.00039146524 0.00034547104 0.00038092517 0.00044799951 -9.9607506 0 197793 -9.9607506 -9.9607506 2.9603186e-08 0.00010416539 -0.00010538912 1.3125379e-06 -9.9607506 0 Loop time of 2.45007 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 = -9.96073745395 -9.96075059307 -9.96075059307 Force two-norm initial, final = 0.0148334 4.56338e-07 Force max component initial, final = 0.0145351 2.7744e-07 Final line search alpha, max atom move = 0.5 1.3872e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3702 | 2.3702 | 2.3702 | 0.0 | 96.74 Neigh | 0.003314 | 0.003314 | 0.003314 | 0.0 | 0.14 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 0.82 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.05568 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197793 -9.9606869 -9.9606869 0.07773357 -0.13045869 -0.0075500482 0.37120945 -9.9606869 0 197800 -9.960687 -9.960687 0.15814936 -0.00036087841 0.25909332 0.21571564 -9.960687 0 197900 -9.960687 -9.960687 0.00035700537 0.00066573349 -0.00013190049 0.00053718312 -9.960687 0 198000 -9.960687 -9.960687 1.5648879e-06 0.00040349427 -0.00099334196 0.00059454235 -9.960687 0 198047 -9.960687 -9.960687 0.00032471675 0.00026219823 0.0003954303 0.00031652172 -9.960687 0 Loop time of 1.8048 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 = -9.96068694808 -9.96068703542 -9.96068703542 Force two-norm initial, final = 0.00106289 1.5257e-06 Force max component initial, final = 0.000977227 1.04099e-06 Final line search alpha, max atom move = 1 1.04099e-06 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 0.78 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.02 Other | | 0.04066 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198047 -9.9613079 -9.9613079 -1.3447087 0.3865249 -0.11726052 -4.3033906 -9.9613079 0 198100 -9.9613153 -9.9613153 -0.028676378 -0.29721244 -0.095364337 0.30654764 -9.9613153 0 198200 -9.961316 -9.961316 -0.036249902 0.13646774 -0.11549848 -0.12971896 -9.961316 0 198300 -9.9613163 -9.9613163 0.031056395 0.027709321 0.097356775 -0.031896912 -9.9613163 0 198400 -9.9613163 -9.9613163 -0.011056925 -0.15792954 0.029579075 0.095179689 -9.9613163 0 198500 -9.9613164 -9.9613164 0.0065434259 -0.00099140533 -0.008999343 0.029621026 -9.9613164 0 198600 -9.9613164 -9.9613164 0.0039660377 -0.0081600058 -0.0013716553 0.021429774 -9.9613164 0 198700 -9.9613164 -9.9613164 0.00065821927 -0.00043848278 -0.0019012563 0.0043143969 -9.9613164 0 198800 -9.9613164 -9.9613164 3.7076349e-05 4.2454322e-05 3.9149124e-06 6.4859812e-05 -9.9613164 0 198900 -9.9613164 -9.9613164 -5.8129197e-06 -1.9102348e-05 1.4325898e-05 -1.2662309e-05 -9.9613164 0 199000 -9.9613164 -9.9613164 6.5151173e-06 7.4686618e-06 1.0288798e-07 1.1973802e-05 -9.9613164 0 199045 -9.9613164 -9.9613164 -1.3645493e-07 -3.2733554e-06 6.8317222e-07 2.1808184e-06 -9.9613164 0 Loop time of 7.06106 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 = -9.96130787428 -9.96131635481 -9.96131635481 Force two-norm initial, final = 0.0115924 1.29042e-08 Force max component initial, final = 0.0113289 8.61671e-09 Final line search alpha, max atom move = 1 8.61671e-09 Iterations, force evaluations = 998 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8389 | 6.8389 | 6.8389 | 0.0 | 96.85 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.03 Comm | 0.057095 | 0.057095 | 0.057095 | 0.0 | 0.81 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.02 Other | | 0.1608 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 199045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199045 -9.9626107 -9.9626107 -2.7101858 0.77996249 -0.081956709 -8.8285631 -9.9626107 0 199100 -9.9626449 -9.9626449 0.22402977 0.30822055 0.61300959 -0.24914083 -9.9626449 0 199200 -9.962647 -9.962647 -0.11459827 -0.00051744299 -0.054304733 -0.28897263 -9.962647 0 199300 -9.9626478 -9.9626478 0.0245887 0.085324135 -0.00055624423 -0.01100179 -9.9626478 0 199400 -9.9626478 -9.9626478 0.0014648794 0.0013552485 0.0015494796 0.00148991 -9.9626478 0 199500 -9.9626478 -9.9626478 0.00054980852 0.00090312292 -0.0020347286 0.0027810312 -9.9626478 0 199582 -9.9626478 -9.9626478 9.5696214e-07 5.3291412e-06 1.3222946e-05 -1.5681201e-05 -9.9626478 0 Loop time of 3.65725 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 = -9.96261066215 -9.96264778096 -9.96264778096 Force two-norm initial, final = 0.0237861 7.76342e-08 Force max component initial, final = 0.0232402 4.12789e-08 Final line search alpha, max atom move = 1 4.12789e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5399 | 3.5399 | 3.5399 | 0.0 | 96.79 Neigh | 0.0051425 | 0.0051425 | 0.0051425 | 0.0 | 0.14 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 0.80 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.08221 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 199582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199582 -9.9646152 -9.9646152 -4.0305068 1.2181369 -0.099580974 -13.210076 -9.9646152 0 199600 -9.9646887 -9.9646887 0.61849039 -2.8165606 2.5195444 2.1524874 -9.9646887 0 199700 -9.964701 -9.964701 -0.076071647 0.027839656 0.026652479 -0.28270708 -9.964701 0 199800 -9.9647011 -9.9647011 0.01215088 0.0099495782 0.010134329 0.016368732 -9.9647011 0 199884 -9.9647011 -9.9647011 0.00018184164 0.00026090861 0.00027925661 5.3596977e-06 -9.9647011 0 Loop time of 2.1158 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96461523317 -9.96470109837 -9.96470109837 Force two-norm initial, final = 0.0356136 1.2637e-06 Force max component initial, final = 0.0347694 7.34881e-07 Final line search alpha, max atom move = 1 7.34881e-07 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0447 | 2.0447 | 2.0447 | 0.0 | 96.64 Neigh | 0.0057197 | 0.0057197 | 0.0057197 | 0.0 | 0.27 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.02 Other | | 0.04739 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 199884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199884 -9.9673495 -9.9673495 -5.6046939 1.3254287 -0.28369144 -17.855819 -9.9673495 0 199900 -9.9674842 -9.9674842 1.4538479 2.0843136 0.93053794 1.3466922 -9.9674842 0 200000 -9.9675068 -9.9675068 -0.045713723 -0.065820736 -0.063726621 -0.0075938127 -9.9675068 0 200100 -9.9675069 -9.9675069 0.017934354 0.041788893 0.044276601 -0.032262432 -9.9675069 0 200200 -9.967507 -9.967507 -0.0022981328 -0.0047290108 -0.0048010926 0.0026357049 -9.967507 0 200300 -9.967507 -9.967507 5.1917651e-07 -8.5925382e-06 9.9658094e-06 1.8425829e-07 -9.967507 0 200325 -9.967507 -9.967507 -7.1653244e-06 -2.8434273e-05 -5.1964622e-05 5.8902921e-05 -9.967507 0 Loop time of 3.17908 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96734949501 -9.96750695996 -9.96750695996 Force two-norm initial, final = 0.0480507 2.29001e-07 Force max component initial, final = 0.0469878 1.55003e-07 Final line search alpha, max atom move = 1 1.55003e-07 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0666 | 3.0666 | 3.0666 | 0.0 | 96.46 Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 0.42 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.83 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.02 Other | | 0.07193 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 200325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200325 -9.9708476 -9.9708476 -7.0511845 1.5365373 -0.4212928 -22.268798 -9.9708476 0 200400 -9.9710839 -9.9710839 0.45171685 -0.14049779 0.098343908 1.3973044 -9.9710839 0 200500 -9.9710962 -9.9710962 0.41543519 -0.1221119 0.87405606 0.49436142 -9.9710962 0 200600 -9.9710972 -9.9710972 0.0053655288 -0.1243838 0.15690593 -0.016425538 -9.9710972 0 200700 -9.9710974 -9.9710974 -0.00086197702 0.017002402 -0.0043683883 -0.015219945 -9.9710974 0 200800 -9.9710974 -9.9710974 -0.0085942438 -0.019396374 -0.011120919 0.0047345615 -9.9710974 0 200900 -9.9710974 -9.9710974 -0.00012790836 -0.0015173007 0.0014068536 -0.00027327798 -9.9710974 0 201000 -9.9710974 -9.9710974 0.0026707054 0.00058893511 0.0064274559 0.00099572512 -9.9710974 0 201100 -9.9710974 -9.9710974 -9.0608563e-05 0.00039550774 -0.00020125451 -0.00046607892 -9.9710974 0 201200 -9.9710974 -9.9710974 1.1765241e-05 -0.00020674608 4.6730328e-05 0.00019531148 -9.9710974 0 201300 -9.9710974 -9.9710974 8.7511807e-05 -4.692385e-05 0.00026213643 4.7322843e-05 -9.9710974 0 201383 -9.9710974 -9.9710974 1.6729577e-08 -1.3956632e-07 1.6447392e-07 2.5281126e-08 -9.9710974 0 Loop time of 7.36145 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 = -9.97084761114 -9.97109743602 -9.97109743602 Force two-norm initial, final = 0.0599035 3.19545e-08 Force max component initial, final = 0.0585844 5.29124e-09 Final line search alpha, max atom move = 0.5 2.64562e-09 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.123 | 7.123 | 7.123 | 0.0 | 96.76 Neigh | 0.0097668 | 0.0097668 | 0.0097668 | 0.0 | 0.13 Comm | 0.06011 | 0.06011 | 0.06011 | 0.0 | 0.82 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.02 Other | | 0.1665 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 201383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201383 -9.9751491 -9.9751491 -8.400813 1.6357721 -0.35131095 -26.4869 -9.9751491 0 201400 -9.9754537 -9.9754537 0.95448391 0.69709112 0.012521542 2.1538391 -9.9754537 0 201500 -9.9755087 -9.9755087 0.087705334 -0.26987411 0.56607888 -0.033088765 -9.9755087 0 201600 -9.9755108 -9.9755108 0.054778301 -0.014241706 -0.26686666 0.44544327 -9.9755108 0 201700 -9.9755111 -9.9755111 0.0035232409 -0.013110068 0.072083682 -0.048403891 -9.9755111 0 201800 -9.9755112 -9.9755112 0.011451444 0.0075225237 0.014095558 0.012736251 -9.9755112 0 201900 -9.9755112 -9.9755112 0.00084171025 0.00083580167 0.0010197701 0.00066955904 -9.9755112 0 202000 -9.9755112 -9.9755112 5.4877144e-05 8.7819948e-05 3.0694271e-05 4.6117212e-05 -9.9755112 0 202099 -9.9755112 -9.9755112 -1.7864988e-08 2.3557721e-08 -7.8897852e-08 1.7451665e-09 -9.9755112 0 Loop time of 5.0821 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 = -9.97514911928 -9.97551118892 -9.97551118892 Force two-norm initial, final = 0.0712149 1.7561e-09 Force max component initial, final = 0.0696572 3.30101e-10 Final line search alpha, max atom move = 0.5 1.6505e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9074 | 4.9074 | 4.9074 | 0.0 | 96.56 Neigh | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.35 Comm | 0.04134 | 0.04134 | 0.04134 | 0.0 | 0.81 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.02 Other | | 0.1141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 202099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202099 -9.9802823 -9.9802823 -9.7583964 1.5700934 -0.33832457 -30.506958 -9.9802823 0 202100 -9.9803033 -9.9803033 4.2199379 6.8912241 6.0546437 -0.2860542 -9.9803033 0 202200 -9.9807696 -9.9807696 -0.037613939 -0.48634058 0.6230734 -0.24957464 -9.9807696 0 202300 -9.9807727 -9.9807727 0.19784668 0.25266046 0.052142192 0.28873738 -9.9807727 0 202400 -9.9807737 -9.9807737 -0.25757016 -0.096731442 -0.26836228 -0.40761675 -9.9807737 0 202500 -9.9807747 -9.9807747 0.046014989 -0.061279429 0.10330776 0.096016631 -9.9807747 0 202600 -9.9807747 -9.9807747 0.032222392 0.058247569 0.0085113501 0.029908255 -9.9807747 0 202700 -9.9807747 -9.9807747 0.001082965 0.0014498636 0.0015182408 0.00028079055 -9.9807747 0 202800 -9.9807747 -9.9807747 0.0025276253 1.3689626e-05 0.00388324 0.0036859463 -9.9807747 0 202900 -9.9807747 -9.9807747 7.3377372e-05 0.00032071238 -0.00017426666 7.3686399e-05 -9.9807747 0 203000 -9.9807747 -9.9807747 2.1372119e-05 2.2035586e-05 1.7687236e-05 2.4393533e-05 -9.9807747 0 203100 -9.9807747 -9.9807747 4.0349995e-07 3.5912132e-07 6.0315483e-07 2.4822371e-07 -9.9807747 0 203156 -9.9807747 -9.9807747 -5.3053867e-10 2.0648594e-09 -1.4056412e-09 -2.2508342e-09 -9.9807747 0 Loop time of 7.5203 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 = -9.98028230356 -9.98077474102 -9.98077474102 Force two-norm initial, final = 0.0819792 9.90459e-11 Force max component initial, final = 0.0801965 1.9718e-11 Final line search alpha, max atom move = 0.5 9.85901e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2554 | 7.2554 | 7.2554 | 0.0 | 96.48 Neigh | 0.030474 | 0.030474 | 0.030474 | 0.0 | 0.41 Comm | 0.06247 | 0.06247 | 0.06247 | 0.0 | 0.83 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.02 Other | | 0.1699 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 203156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203156 -9.9862547 -9.9862547 -11.01415 1.3001236 -0.15500026 -34.187575 -9.9862547 0 203200 -9.9868578 -9.9868578 0.185569 1.153697 -0.13860303 -0.45838695 -9.9868578 0 203300 -9.9868807 -9.9868807 -0.29630817 0.025427891 -0.31288823 -0.60146416 -9.9868807 0 203400 -9.9868854 -9.9868854 -0.038822179 0.056870096 -0.079101082 -0.094235552 -9.9868854 0 203500 -9.9868865 -9.9868865 -0.012964623 -0.066234968 0.041529121 -0.014188022 -9.9868865 0 203600 -9.9868877 -9.9868877 -0.006616142 -0.0044132555 -0.0035562261 -0.011878944 -9.9868877 0 203700 -9.9868878 -9.9868878 0.00013534593 -0.0061860405 0.00029058644 0.0063014918 -9.9868878 0 203800 -9.9868878 -9.9868878 0.00022474973 0.00044116271 0.00011502564 0.00011806085 -9.9868878 0 203870 -9.9868878 -9.9868878 -2.7087754e-06 2.2080092e-05 -3.5827516e-05 5.6210977e-06 -9.9868878 0 Loop time of 5.07447 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98625470735 -9.98688775402 -9.98688775402 Force two-norm initial, final = 0.0918135 2.69042e-07 Force max component initial, final = 0.0898295 9.40946e-08 Final line search alpha, max atom move = 0.5 4.70473e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8951 | 4.8951 | 4.8951 | 0.0 | 96.47 Neigh | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.43 Comm | 0.041935 | 0.041935 | 0.041935 | 0.0 | 0.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.02 Other | | 0.1141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 203870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203870 -9.9930139 -9.9930139 -12.327651 0.4589036 -0.1400374 -37.301821 -9.9930139 0 203900 -9.9937198 -9.9937198 -2.9397954 -2.4477642 1.0277881 -7.3994101 -9.9937198 0 204000 -9.993786 -9.993786 -0.0094456015 -0.017310227 -0.042898352 0.031871774 -9.993786 0 204100 -9.9937873 -9.9937873 0.016259832 -0.11412841 0.10577556 0.057132344 -9.9937873 0 204200 -9.9937874 -9.9937874 0.028101747 0.050384005 -0.0021144331 0.03603567 -9.9937874 0 204300 -9.9937874 -9.9937874 0.005163273 -0.0018461127 0.0065563983 0.010779533 -9.9937874 0 204400 -9.9937874 -9.9937874 -8.1397132e-05 0.008038709 -0.0095574786 0.0012745782 -9.9937874 0 204500 -9.9937874 -9.9937874 -0.0023103503 -0.0044978873 -0.00043687246 -0.0019962911 -9.9937874 0 204579 -9.9937874 -9.9937874 -1.5734268e-05 -5.7206506e-05 1.9189606e-05 -9.1859053e-06 -9.9937874 0 Loop time of 4.99828 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99301391342 -9.99378739166 -9.99378739166 Force two-norm initial, final = 0.100112 1.34185e-06 Force max component initial, final = 0.0979609 3.15047e-07 Final line search alpha, max atom move = 0.5 1.57523e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.815 | 4.815 | 4.815 | 0.0 | 96.33 Neigh | 0.026902 | 0.026902 | 0.026902 | 0.0 | 0.54 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 0.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.1129 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204579 -10.00042 -10.00042 -13.096849 -0.39210218 0.26843191 -39.166877 -10.00042 0 204600 -10.001167 -10.001167 -8.7488282 -12.670712 -0.57969381 -12.996079 -10.001167 0 204700 -10.001286 -10.001286 0.093985998 -1.1696525 0.25000697 1.2016035 -10.001286 0 204800 -10.001289 -10.001289 0.048777169 0.031576856 0.084717115 0.030037536 -10.001289 0 204900 -10.001289 -10.001289 -0.019853584 -0.0063642695 0.012924237 -0.066120719 -10.001289 0 205000 -10.001289 -10.001289 -0.00039513372 -0.014014503 -0.0034487131 0.016277815 -10.001289 0 205100 -10.001289 -10.001289 -0.00017610509 -0.0013593436 -3.5603186e-05 0.00086663155 -10.001289 0 205200 -10.001289 -10.001289 -0.001425113 -0.001069073 -0.0022987007 -0.00090756543 -10.001289 0 205300 -10.001289 -10.001289 3.3622635e-06 -4.0279146e-06 4.6893737e-06 9.4253312e-06 -10.001289 0 205305 -10.001289 -10.001289 -3.7754473e-07 -7.4161933e-07 2.2538143e-06 -2.6448292e-06 -10.001289 0 Loop time of 5.14076 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0004196852 -10.0012890155 -10.0012890155 Force two-norm initial, final = 0.105128 7.1769e-08 Force max component initial, final = 0.102799 1.86108e-08 Final line search alpha, max atom move = 0.5 9.30541e-09 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9346 | 4.9346 | 4.9346 | 0.0 | 95.99 Neigh | 0.044925 | 0.044925 | 0.044925 | 0.0 | 0.87 Comm | 0.044226 | 0.044226 | 0.044226 | 0.0 | 0.86 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.02 Other | | 0.1155 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 205305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205305 -10.008123 -10.008123 -13.321838 -1.7124304 0.89295035 -39.146033 -10.008123 0 205400 -10.009006 -10.009006 0.088088574 0.45333732 0.24604382 -0.43511542 -10.009006 0 205500 -10.009009 -10.009009 -0.18400086 -0.14421086 -0.12627248 -0.28151924 -10.009009 0 205600 -10.00901 -10.00901 -0.034444423 0.12103739 -0.0076958209 -0.21667484 -10.00901 0 205700 -10.00901 -10.00901 -0.099407878 -0.018450701 -0.18484562 -0.094927311 -10.00901 0 205800 -10.00901 -10.00901 -0.00203431 -0.0030938334 -0.0063650792 0.0033559825 -10.00901 0 205900 -10.00901 -10.00901 -0.0024160267 -0.0038392359 -0.0025800436 -0.00082880053 -10.00901 0 206000 -10.00901 -10.00901 -0.0022205744 -0.001604221 -0.0040542388 -0.0010032634 -10.00901 0 206100 -10.00901 -10.00901 -0.00012305563 0.0032780607 -0.0032391599 -0.00040806767 -10.00901 0 206200 -10.00901 -10.00901 -9.1168323e-05 -0.00051582713 -7.8748608e-05 0.00032107077 -10.00901 0 206202 -10.00901 -10.00901 -0.00061668576 -0.00077606839 0.00047206478 -0.0015460537 -10.00901 0 Loop time of 6.26915 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0081225161 -10.0090103258 -10.0090103258 Force two-norm initial, final = 0.105202 4.73965e-06 Force max component initial, final = 0.102684 4.05579e-06 Final line search alpha, max atom move = 1 4.05579e-06 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0544 | 6.0544 | 6.0544 | 0.0 | 96.57 Neigh | 0.020397 | 0.020397 | 0.020397 | 0.0 | 0.33 Comm | 0.051723 | 0.051723 | 0.051723 | 0.0 | 0.83 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.02 Other | | 0.141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 206202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206202 -10.015531 -10.015531 -12.570338 -3.373207 1.9003026 -36.238109 -10.015531 0 206300 -10.016294 -10.016294 -0.037962724 -0.33598209 -0.37498161 0.59707553 -10.016294 0 206400 -10.016298 -10.016298 -0.12999799 -0.10939673 -0.056278408 -0.22431883 -10.016298 0 206500 -10.016299 -10.016299 -0.073767321 -0.06619962 -0.046493598 -0.10860875 -10.016299 0 206600 -10.016299 -10.016299 0.00036687574 0.0017511983 0.0010956682 -0.0017462393 -10.016299 0 206700 -10.016299 -10.016299 0.0047470721 0.0013574721 0.0040602511 0.0088234931 -10.016299 0 206800 -10.016299 -10.016299 0.0009620615 0.0018627622 -0.00060768885 0.0016311112 -10.016299 0 206900 -10.016299 -10.016299 0.000650501 0.0015103609 0.00058798164 -0.00014683957 -10.016299 0 207000 -10.016299 -10.016299 0.00038869554 0.00052535542 0.00032996197 0.00031076922 -10.016299 0 Loop time of 5.58592 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0155314628 -10.016298884 -10.016298884 Force two-norm initial, final = 0.0978205 1.90908e-06 Force max component initial, final = 0.0950013 1.37643e-06 Final line search alpha, max atom move = 1 1.37643e-06 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3846 | 5.3846 | 5.3846 | 0.0 | 96.40 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 0.50 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.83 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.02 Other | | 0.1255 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 207000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207000 -10.021759 -10.021759 -10.434522 -5.2202865 3.3722091 -29.455488 -10.021759 0 207100 -10.022265 -10.022265 0.17634063 0.13578601 0.12331196 0.26992393 -10.022265 0 207200 -10.022267 -10.022267 -0.14697449 -0.054730313 -0.13861229 -0.24758087 -10.022267 0 207300 -10.022267 -10.022267 0.019330735 0.01552387 0.024789422 0.017678912 -10.022267 0 207400 -10.022267 -10.022267 0.0010225817 -0.00065311035 0.0040722889 -0.00035143342 -10.022267 0 207500 -10.022267 -10.022267 -0.0018489312 -0.001548132 -0.0027853952 -0.0012132663 -10.022267 0 207600 -10.022267 -10.022267 0.00071479201 3.0249772e-05 0.00087070002 0.0012434262 -10.022267 0 207663 -10.022267 -10.022267 0.00018896853 0.00053594625 -0.000431188 0.00046214732 -10.022267 0 Loop time of 4.73569 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0217589035 -10.0222669879 -10.0222669879 Force two-norm initial, final = 0.0807601 2.21428e-06 Force max component initial, final = 0.0771802 1.4037e-06 Final line search alpha, max atom move = 1 1.4037e-06 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5637 | 4.5637 | 4.5637 | 0.0 | 96.37 Neigh | 0.024592 | 0.024592 | 0.024592 | 0.0 | 0.52 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.02 Other | | 0.1064 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 207663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207663 -10.025819 -10.025819 -6.6430894 -6.8126124 5.3475002 -18.464156 -10.025819 0 207700 -10.026007 -10.026007 -0.12523753 0.55726705 -2.8389413 1.9059617 -10.026007 0 207800 -10.026016 -10.026016 0.1449364 0.33813275 0.0919489 0.0047275365 -10.026016 0 207900 -10.026017 -10.026017 -0.097325997 0.082234088 -0.15955437 -0.21465771 -10.026017 0 208000 -10.026017 -10.026017 0.030470467 0.095144337 -0.030031967 0.02629903 -10.026017 0 208100 -10.026017 -10.026017 0.00085880407 -0.0034254619 -0.006580899 0.012582773 -10.026017 0 208200 -10.026017 -10.026017 0.0036088485 0.0041585223 0.0036459013 0.0030221218 -10.026017 0 208300 -10.026017 -10.026017 0.00046735924 0.00086210838 0.0013462072 -0.00080623786 -10.026017 0 208400 -10.026017 -10.026017 6.9096719e-05 7.2901923e-05 6.4914094e-05 6.9474138e-05 -10.026017 0 208500 -10.026017 -10.026017 -1.8022592e-05 -0.00018320628 0.00013011484 -9.7633686e-07 -10.026017 0 208600 -10.026017 -10.026017 -1.6074492e-05 -2.2506522e-05 -9.657259e-06 -1.6059695e-05 -10.026017 0 208700 -10.026017 -10.026017 2.1112685e-06 7.9807183e-06 -2.7092369e-06 1.0623241e-06 -10.026017 0 208800 -10.026017 -10.026017 -9.182179e-08 1.5328466e-08 -1.7435784e-07 -1.1643599e-07 -10.026017 0 208868 -10.026017 -10.026017 -2.6379249e-10 5.956942e-10 -1.0007929e-09 -3.8627873e-10 -10.026017 0 Loop time of 8.39367 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 = -10.0258188855 -10.0260171999 -10.0260171999 Force two-norm initial, final = 0.0545551 3.30835e-12 Force max component initial, final = 0.0483606 2.62023e-12 Final line search alpha, max atom move = 1 2.62023e-12 Iterations, force evaluations = 1205 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1169 | 8.1169 | 8.1169 | 0.0 | 96.70 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 0.19 Comm | 0.069082 | 0.069082 | 0.069082 | 0.0 | 0.82 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.02 Other | | 0.1896 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 208868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208868 -10.02706 -10.02706 -2.2163537 -8.2402937 7.0042456 -5.413013 -10.02706 0 208900 -10.027078 -10.027078 -0.10985557 0.0085452942 -0.15375403 -0.18435798 -10.027078 0 209000 -10.027079 -10.027079 -0.029379902 -0.099709358 0.0062347109 0.0053349423 -10.027079 0 209100 -10.027079 -10.027079 0.010839246 -0.039768965 0.035902998 0.036383705 -10.027079 0 209200 -10.027079 -10.027079 0.0048854538 -0.0081268444 0.018955779 0.0038274271 -10.027079 0 209300 -10.027079 -10.027079 -0.0064281996 -0.00010794019 -0.016051848 -0.0031248104 -10.027079 0 209400 -10.027079 -10.027079 0.0007712458 0.00086308937 0.00096952645 0.00048112158 -10.027079 0 209500 -10.027079 -10.027079 -5.7307662e-05 -8.836276e-05 -3.0831974e-05 -5.2728251e-05 -10.027079 0 209585 -10.027079 -10.027079 5.0576429e-08 4.3530752e-08 1.1339144e-07 -5.1929022e-09 -10.027079 0 Loop time of 5.1426 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0270597147 -10.0270788529 -10.0270788529 Force two-norm initial, final = 0.0318264 7.76625e-09 Force max component initial, final = 0.0215775 1.3931e-09 Final line search alpha, max atom move = 0.5 6.96548e-10 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9776 | 4.9776 | 4.9776 | 0.0 | 96.79 Neigh | 0.0059791 | 0.0059791 | 0.0059791 | 0.0 | 0.12 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 0.81 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.02 Other | | 0.116 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 209585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209585 -10.025664 -10.025664 2.4280946 -8.446686 8.333824 7.3971457 -10.025664 0 209600 -10.025695 -10.025695 -0.87890182 -1.3142403 -0.78943604 -0.53302916 -10.025695 0 209700 -10.025699 -10.025699 0.070389097 0.1081447 0.021108376 0.081914214 -10.025699 0 209800 -10.025699 -10.025699 -0.018851452 -0.015906512 -0.011520559 -0.029127286 -10.025699 0 209900 -10.025699 -10.025699 -0.0073949785 0.0017620624 0.0007745944 -0.024721592 -10.025699 0 210000 -10.025699 -10.025699 -0.0091815973 -0.017027956 0.0010429515 -0.011559787 -10.025699 0 210100 -10.025699 -10.025699 -4.6713179e-05 0.0050860957 -0.0080569798 0.0028307446 -10.025699 0 210200 -10.025699 -10.025699 3.7301937e-06 -0.00011528732 7.6408551e-05 5.0069353e-05 -10.025699 0 210300 -10.025699 -10.025699 -6.8292819e-05 -1.2064137e-05 -8.2378182e-05 -0.00011043614 -10.025699 0 210400 -10.025699 -10.025699 -1.769454e-05 -1.8992542e-05 -3.0815163e-05 -3.2759151e-06 -10.025699 0 210500 -10.025699 -10.025699 -2.7224946e-06 -2.5038955e-06 -5.0540722e-07 -5.1581811e-06 -10.025699 0 210600 -10.025699 -10.025699 -8.1252712e-08 -9.5675823e-08 -2.0885161e-07 6.0769298e-08 -10.025699 0 210700 -10.025699 -10.025699 1.4722025e-09 -1.1833076e-09 -3.194821e-09 8.7947361e-09 -10.025699 0 210745 -10.025699 -10.025699 -1.5364775e-10 2.3836361e-10 5.1570475e-10 -1.2150116e-09 -10.025699 0 Loop time of 8.07797 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 = -10.0256644665 -10.0256986793 -10.0256986793 Force two-norm initial, final = 0.0368902 5.27788e-12 Force max component initial, final = 0.0221163 3.18119e-12 Final line search alpha, max atom move = 1 3.18119e-12 Iterations, force evaluations = 1160 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8299 | 7.8299 | 7.8299 | 0.0 | 96.93 Neigh | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.02 Comm | 0.063187 | 0.063187 | 0.063187 | 0.0 | 0.78 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.02 Other | | 0.1812 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210745 -10.022206 -10.022206 6.7731038 1.4320666 0.33952202 18.547723 -10.022206 0 210800 -10.022371 -10.022371 -0.65174367 -0.55762089 -3.1601376 1.7625275 -10.022371 0 210900 -10.022375 -10.022375 -0.057806263 0.095404904 -0.17413256 -0.094691136 -10.022375 0 211000 -10.022375 -10.022375 -0.062871111 -0.10743654 -0.080686164 -0.00049062897 -10.022375 0 211100 -10.022375 -10.022375 0.045197094 0.045739467 0.043642965 0.04620885 -10.022375 0 211200 -10.022375 -10.022375 0.0066885504 -0.0084279134 0.0076471504 0.020846414 -10.022375 0 211300 -10.022375 -10.022375 0.024598882 0.030043352 0.016590472 0.027162823 -10.022375 0 211400 -10.022375 -10.022375 0.0035838834 0.016591669 -0.00060642089 -0.0052335984 -10.022375 0 211500 -10.022375 -10.022375 -0.002206807 0.0078638522 -0.0056410564 -0.0088432168 -10.022375 0 211600 -10.022375 -10.022375 0.0001042996 0.00033087472 -0.00011028089 9.2304963e-05 -10.022375 0 211625 -10.022375 -10.022375 7.4149518e-05 0.00016558035 3.6771402e-05 2.0096803e-05 -10.022375 0 Loop time of 6.31128 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 = -10.0222055689 -10.0223750792 -10.0223750792 Force two-norm initial, final = 0.04993 4.48264e-07 Force max component initial, final = 0.0485681 4.33684e-07 Final line search alpha, max atom move = 1 4.33684e-07 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.102 | 6.102 | 6.102 | 0.0 | 96.68 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 0.21 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 0.82 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.02 Other | | 0.1423 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 211625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211625 -10.018609 -10.018609 6.9268676 -7.1130068 7.8819096 20.0117 -10.018609 0 211700 -10.018804 -10.018804 0.12560746 -0.27980147 0.17040763 0.48621623 -10.018804 0 211800 -10.01881 -10.01881 -0.0086037679 -0.17315245 0.025658256 0.12168289 -10.01881 0 211900 -10.018811 -10.018811 -0.11626335 -0.18143559 -0.05833074 -0.10902371 -10.018811 0 212000 -10.018812 -10.018812 0.0091884117 0.0035534241 0.00633281 0.017679001 -10.018812 0 212100 -10.018812 -10.018812 0.0074115614 -0.0018697839 0.0081437198 0.015960748 -10.018812 0 212200 -10.018812 -10.018812 0.0029930614 0.0030866843 -0.00040728907 0.006299789 -10.018812 0 212300 -10.018812 -10.018812 -1.2102491e-05 -2.6342349e-05 -4.1289404e-07 -9.5522311e-06 -10.018812 0 212400 -10.018812 -10.018812 4.635786e-05 -0.00039812687 0.00052281523 1.4385227e-05 -10.018812 0 212500 -10.018812 -10.018812 3.687256e-05 -2.2352545e-05 0.00010071185 3.2258379e-05 -10.018812 0 212551 -10.018812 -10.018812 2.0387887e-05 2.5215793e-06 3.6551104e-05 2.2090976e-05 -10.018812 0 Loop time of 6.57511 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0186092839 -10.0188117219 -10.0188117219 Force two-norm initial, final = 0.0605308 1.45591e-07 Force max component initial, final = 0.0524135 9.57417e-08 Final line search alpha, max atom move = 1 9.57417e-08 Iterations, force evaluations = 926 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3573 | 6.3573 | 6.3573 | 0.0 | 96.69 Neigh | 0.013485 | 0.013485 | 0.013485 | 0.0 | 0.21 Comm | 0.054045 | 0.054045 | 0.054045 | 0.0 | 0.82 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.02 Other | | 0.1484 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 212551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212551 -10.014404 -10.014404 8.4851607 -6.1175782 7.4093268 24.163733 -10.014404 0 212600 -10.014671 -10.014671 0.24850939 0.3214082 0.27679331 0.14732665 -10.014671 0 212700 -10.01468 -10.01468 -0.069145672 -0.051928909 -0.12026252 -0.035245589 -10.01468 0 212800 -10.01468 -10.01468 -0.0217832 -0.036408661 -0.065504379 0.03656344 -10.01468 0 212900 -10.01468 -10.01468 0.026637919 0.027653078 0.033017714 0.019242964 -10.01468 0 213000 -10.01468 -10.01468 -0.013083072 -0.011759913 -0.008795547 -0.018693756 -10.01468 0 213100 -10.01468 -10.01468 0.0063830591 0.0016098651 0.0038468941 0.013692418 -10.01468 0 213200 -10.01468 -10.01468 -0.0020317129 0.00061355257 0.0016264655 -0.0083351567 -10.01468 0 213300 -10.01468 -10.01468 0.00069681597 -0.00078496627 0.00037286981 0.0025025444 -10.01468 0 213350 -10.01468 -10.01468 6.2662181e-05 0.00026427197 4.9006997e-05 -0.00012529243 -10.01468 0 Loop time of 5.69418 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0144043434 -10.0146801127 -10.0146801127 Force two-norm initial, final = 0.06956 7.99361e-07 Force max component initial, final = 0.0633031 6.9264e-07 Final line search alpha, max atom move = 1 6.9264e-07 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5014 | 5.5014 | 5.5014 | 0.0 | 96.61 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 0.28 Comm | 0.046663 | 0.046663 | 0.046663 | 0.0 | 0.82 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.02 Other | | 0.1285 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 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 : 213350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213350 -10.01033 -10.01033 8.3394243 -5.2294283 6.5265918 23.721109 -10.01033 0 213400 -10.010591 -10.010591 0.28965906 -0.20874177 0.40229422 0.67542473 -10.010591 0 213500 -10.010596 -10.010596 -0.047172622 -0.083468101 0.14252991 -0.20057968 -10.010596 0 213600 -10.010597 -10.010597 0.048037725 -0.094012677 -0.043339313 0.28146517 -10.010597 0 213700 -10.010597 -10.010597 0.039686677 0.17858248 -0.12844419 0.068921742 -10.010597 0 213800 -10.010598 -10.010598 0.002262392 0.0015544877 -0.00073118948 0.0059638778 -10.010598 0 213900 -10.010598 -10.010598 -0.00017855802 -0.00022796967 -0.00018036727 -0.00012733711 -10.010598 0 214000 -10.010598 -10.010598 2.2772668e-06 2.4400686e-06 2.4992267e-05 -2.0600535e-05 -10.010598 0 214054 -10.010598 -10.010598 2.8169295e-07 5.8829332e-07 5.7187236e-07 -3.1508682e-07 -10.010598 0 Loop time of 4.94053 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0103301898 -10.0105978534 -10.0105978534 Force two-norm initial, final = 0.0673613 3.98176e-09 Force max component initial, final = 0.0621614 1.54226e-09 Final line search alpha, max atom move = 0.5 7.71131e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7755 | 4.7755 | 4.7755 | 0.0 | 96.66 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 0.24 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 0.83 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.02 Other | | 0.1112 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 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 : 214054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214054 -10.006743 -10.006743 7.6001983 -4.1150968 5.465848 21.449844 -10.006743 0 214100 -10.006951 -10.006951 0.19708456 -0.18703106 1.1035895 -0.32530474 -10.006951 0 214200 -10.006958 -10.006958 0.067056028 0.22164774 0.051958684 -0.072438336 -10.006958 0 214300 -10.006958 -10.006958 0.013175123 0.022621293 0.0092884403 0.0076156353 -10.006958 0 214400 -10.006958 -10.006958 0.01528889 0.024908688 0.0088333775 0.012124604 -10.006958 0 214500 -10.006958 -10.006958 -0.00010388186 -0.001698117 0.0011640514 0.00022242004 -10.006958 0 214600 -10.006958 -10.006958 6.6448367e-06 9.363009e-06 1.7082924e-05 -6.5114228e-06 -10.006958 0 214631 -10.006958 -10.006958 -3.5523405e-06 -7.0719404e-06 -2.6108247e-06 -9.7425645e-07 -10.006958 0 Loop time of 3.99398 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 = -10.0067428792 -10.006958158 -10.006958158 Force two-norm initial, final = 0.0603003 2.89171e-08 Force max component initial, final = 0.0562258 1.8544e-08 Final line search alpha, max atom move = 1 1.8544e-08 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8477 | 3.8477 | 3.8477 | 0.0 | 96.34 Neigh | 0.021283 | 0.021283 | 0.021283 | 0.0 | 0.53 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 0.85 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.02 Other | | 0.09002 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214631 -10.003846 -10.003846 5.9094048 -3.351787 4.0940733 16.985928 -10.003846 0 214700 -10.003985 -10.003985 -1.2031976 -1.579034 -1.9791369 -0.051422006 -10.003985 0 214800 -10.003988 -10.003988 -0.11330913 -0.11433901 -0.12677234 -0.098816033 -10.003988 0 214900 -10.003988 -10.003988 -0.039792675 -0.037778461 -0.073866235 -0.0077333279 -10.003988 0 215000 -10.003988 -10.003988 -0.0039827337 -0.0019195053 0.0063799494 -0.016408645 -10.003988 0 215100 -10.003988 -10.003988 -0.0040689911 -0.0068805935 -0.0040113872 -0.0013149924 -10.003988 0 215200 -10.003988 -10.003988 -0.00030771873 0.00013749024 -0.00079373558 -0.00026691085 -10.003988 0 215300 -10.003988 -10.003988 -2.4973389e-05 -2.5912157e-05 2.8345906e-05 -7.7353916e-05 -10.003988 0 215337 -10.003988 -10.003988 -5.4193686e-09 -1.94919e-07 1.0571345e-07 7.2947443e-08 -10.003988 0 Loop time of 5.03495 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 = -10.0038456545 -10.0039884631 -10.0039884631 Force two-norm initial, final = 0.0477132 2.42019e-08 Force max component initial, final = 0.0445368 6.63692e-09 Final line search alpha, max atom move = 0.5 3.31846e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8728 | 4.8728 | 4.8728 | 0.0 | 96.78 Neigh | 0.0066116 | 0.0066116 | 0.0066116 | 0.0 | 0.13 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 0.81 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.02 Other | | 0.1133 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 215337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215337 -10.001719 -10.001719 4.3357334 -2.3926375 2.9023338 12.497504 -10.001719 0 215400 -10.001795 -10.001795 0.2162721 0.30338929 0.25905324 0.086373765 -10.001795 0 215500 -10.001796 -10.001796 0.011271307 0.012952376 0.0095627499 0.011298797 -10.001796 0 215600 -10.001796 -10.001796 0.0022564471 0.0093147907 0.002098542 -0.0046439914 -10.001796 0 215700 -10.001796 -10.001796 -0.00014143774 -0.00015818062 0.00078826494 -0.0010543975 -10.001796 0 215702 -10.001796 -10.001796 2.8845241e-07 7.5260478e-07 -2.7549054e-06 2.8676578e-06 -10.001796 0 Loop time of 2.53565 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0017187004 -10.0017963947 -10.0017963947 Force two-norm initial, final = 0.0350071 3.73101e-07 Force max component initial, final = 0.0327755 7.53781e-08 Final line search alpha, max atom move = 0.5 3.7689e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4491 | 2.4491 | 2.4491 | 0.0 | 96.59 Neigh | 0.0084286 | 0.0084286 | 0.0084286 | 0.0 | 0.33 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.02 Other | | 0.05666 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 215702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215702 -10.000408 -10.000408 2.7208872 -1.5183528 1.7714336 7.9095809 -10.000408 0 215800 -10.000438 -10.000438 -0.30678822 -0.12984759 -0.50296582 -0.28755125 -10.000438 0 215900 -10.000439 -10.000439 -0.019281032 0.040975448 0.019068715 -0.11788726 -10.000439 0 216000 -10.000439 -10.000439 -0.0013174422 -0.01587365 0.00361932 0.0083020032 -10.000439 0 216100 -10.000439 -10.000439 -0.001235988 -0.00069745147 0.0025129413 -0.0055234539 -10.000439 0 216200 -10.000439 -10.000439 -3.3853788e-05 -0.00017207525 -8.00679e-05 0.00015058179 -10.000439 0 216300 -10.000439 -10.000439 1.0866775e-06 1.3997556e-06 1.6422869e-06 2.1799012e-07 -10.000439 0 216400 -10.000439 -10.000439 -4.1504325e-07 -4.670116e-07 -3.3444332e-07 -4.4367484e-07 -10.000439 0 216406 -10.000439 -10.000439 -6.9457822e-08 -4.4692852e-08 -5.1017803e-08 -1.1266281e-07 -10.000439 0 Loop time of 4.97018 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0004083134 -10.0004385703 -10.0004385703 Force two-norm initial, final = 0.0220986 4.53466e-10 Force max component initial, final = 0.0207468 2.95511e-10 Final line search alpha, max atom move = 0.5 1.47756e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8086 | 4.8086 | 4.8086 | 0.0 | 96.75 Neigh | 0.0087783 | 0.0087783 | 0.0087783 | 0.0 | 0.18 Comm | 0.040062 | 0.040062 | 0.040062 | 0.0 | 0.81 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.1114 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48405 ave 48405 max 48405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48405 Ave neighs/atom = 417.284 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 : 216406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216406 -9.999934 -9.999934 1.0801286 -0.67454566 0.86168112 3.0532504 -9.999934 0 216500 -9.9999383 -9.9999383 0.033861074 0.052095622 0.0055728675 0.043914732 -9.9999383 0 216600 -9.9999383 -9.9999383 -0.00087858692 -0.00092392427 -0.0013125581 -0.00039927838 -9.9999383 0 216700 -9.9999383 -9.9999383 -0.00021062998 0.00019878989 -0.00079377101 -3.6908804e-05 -9.9999383 0 216761 -9.9999383 -9.9999383 8.85799e-07 1.5096633e-06 2.6739712e-06 -1.5262376e-06 -9.9999383 0 Loop time of 2.55406 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99993398488 -9.99993832811 -9.99993832811 Force two-norm initial, final = 0.00867259 8.14653e-08 Force max component initial, final = 0.0080095 1.5412e-08 Final line search alpha, max atom move = 0.5 7.70601e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.471 | 2.471 | 2.471 | 0.0 | 96.75 Neigh | 0.00383 | 0.00383 | 0.00383 | 0.0 | 0.15 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.83 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.02 Other | | 0.05739 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216761 -10.000301 -10.000301 -0.66793622 0.44644064 -0.4403748 -2.0098745 -10.000301 0 216800 -10.000302 -10.000302 0.04288394 -0.0011835939 0.027944281 0.10189113 -10.000302 0 216900 -10.000303 -10.000303 -0.0041457571 0.018027393 -0.010871354 -0.01959331 -10.000303 0 217000 -10.000303 -10.000303 -0.00049754987 -0.00045555556 -0.0010018644 -3.5229682e-05 -10.000303 0 217034 -10.000303 -10.000303 -0.00012372949 0.0002236405 0.0001799435 -0.00077477248 -10.000303 0 Loop time of 1.95252 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 = -10.0003005251 -10.0003025046 -10.0003025046 Force two-norm initial, final = 0.00563769 2.32085e-06 Force max component initial, final = 0.00527267 2.03253e-06 Final line search alpha, max atom move = 1 2.03253e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8919 | 1.8919 | 1.8919 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 0.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.02 Other | | 0.04432 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 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 : 217034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217034 -10.001502 -10.001502 -2.1974228 1.4635677 -1.4808547 -6.5749815 -10.001502 0 217100 -10.001524 -10.001524 0.085246709 0.084025933 0.046188478 0.12552572 -10.001524 0 217200 -10.001525 -10.001525 0.11755399 0.075617129 0.13477606 0.14226878 -10.001525 0 217300 -10.001525 -10.001525 0.020134163 -0.12289632 0.26475708 -0.081458268 -10.001525 0 217400 -10.001525 -10.001525 0.02643116 0.032235295 0.024216648 0.022841536 -10.001525 0 217500 -10.001525 -10.001525 -0.013477612 0.0094452915 -0.0070517666 -0.04282636 -10.001525 0 217600 -10.001525 -10.001525 0.0037902221 0.0035267218 0.0023424266 0.005501518 -10.001525 0 217700 -10.001525 -10.001525 -0.0051807516 -0.0052158024 -0.0066868488 -0.0036396035 -10.001525 0 217800 -10.001525 -10.001525 0.0004128478 0.00055170175 0.00073570788 -4.8866227e-05 -10.001525 0 217900 -10.001525 -10.001525 -2.7966478e-05 -2.0508026e-05 -9.2207248e-06 -5.4170682e-05 -10.001525 0 218000 -10.001525 -10.001525 -7.086609e-07 -7.2141115e-07 -1.0393635e-06 -3.6520805e-07 -10.001525 0 218066 -10.001525 -10.001525 -2.1613747e-08 4.9237768e-08 3.1074724e-07 -4.2482624e-07 -10.001525 0 Loop time of 7.37634 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 = -10.0015020973 -10.0015251662 -10.0015251662 Force two-norm initial, final = 0.0184949 1.38834e-09 Force max component initial, final = 0.0172482 1.11446e-09 Final line search alpha, max atom move = 1 1.11446e-09 Iterations, force evaluations = 1032 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1431 | 7.1431 | 7.1431 | 0.0 | 96.84 Neigh | 0.0048313 | 0.0048313 | 0.0048313 | 0.0 | 0.07 Comm | 0.060041 | 0.060041 | 0.060041 | 0.0 | 0.81 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.02 Other | | 0.1662 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 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 : 218066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218066 -10.003525 -10.003525 -3.8321791 2.0351545 -2.5212344 -11.010457 -10.003525 0 218100 -10.003585 -10.003585 0.20869805 0.31329416 0.18406266 0.12873733 -10.003585 0 218200 -10.003588 -10.003588 0.39750068 0.37575626 0.33841231 0.47833347 -10.003588 0 218300 -10.003589 -10.003589 -0.059045917 -0.22967415 0.082459083 -0.029922688 -10.003589 0 218400 -10.00359 -10.00359 -0.078995874 -0.11888954 -0.054561036 -0.063537042 -10.00359 0 218500 -10.00359 -10.00359 0.0014461973 0.0031701026 0.0020652325 -0.00089674313 -10.00359 0 218600 -10.00359 -10.00359 0.0010364428 0.0010733699 0.00090138563 0.0011345729 -10.00359 0 218700 -10.00359 -10.00359 2.3633822e-05 6.1896622e-06 -1.5428524e-05 8.0140327e-05 -10.00359 0 218777 -10.00359 -10.00359 -1.2805105e-09 3.4255616e-08 5.2848852e-08 -9.0946e-08 -10.00359 0 Loop time of 5.08592 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 = -10.0035254938 -10.0035901775 -10.0035901775 Force two-norm initial, final = 0.0307802 8.24089e-10 Force max component initial, final = 0.0288812 2.38561e-10 Final line search alpha, max atom move = 0.5 1.1928e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9204 | 4.9204 | 4.9204 | 0.0 | 96.75 Neigh | 0.0086105 | 0.0086105 | 0.0086105 | 0.0 | 0.17 Comm | 0.041179 | 0.041179 | 0.041179 | 0.0 | 0.81 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.02 Other | | 0.1143 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218777 -10.006324 -10.006324 -5.4141434 2.7580044 -3.6130831 -15.387352 -10.006324 0 218800 -10.006435 -10.006435 -0.17479494 -0.78728137 0.38020191 -0.11730535 -10.006435 0 218900 -10.006448 -10.006448 0.0050259094 -0.0041515119 -0.0075393073 0.026768547 -10.006448 0 219000 -10.006448 -10.006448 0.02171851 0.059245165 -0.020147734 0.026058098 -10.006448 0 219100 -10.006448 -10.006448 -0.021315735 -0.01397023 -0.016027497 -0.033949478 -10.006448 0 219200 -10.006448 -10.006448 0.0082506544 -0.0042816202 0.016707177 0.012326407 -10.006448 0 219300 -10.006448 -10.006448 0.0025894535 0.00095745709 0.0029704669 0.0038404365 -10.006448 0 219400 -10.006448 -10.006448 0.00039196924 0.00042584531 0.00014563783 0.00060442457 -10.006448 0 219484 -10.006448 -10.006448 -4.016634e-08 3.6664459e-08 -1.9612041e-07 3.8956928e-08 -10.006448 0 Loop time of 5.05939 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.006324101 -10.0064481424 -10.0064481424 Force two-norm initial, final = 0.0429851 2.0856e-08 Force max component initial, final = 0.0403558 6.05984e-09 Final line search alpha, max atom move = 0.5 3.02992e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8893 | 4.8893 | 4.8893 | 0.0 | 96.64 Neigh | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.30 Comm | 0.040922 | 0.040922 | 0.040922 | 0.0 | 0.81 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.02 Other | | 0.1125 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 15 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 : 219484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219484 -10.009807 -10.009807 -6.5318195 3.6969054 -4.5844322 -18.707932 -10.009807 0 219500 -10.009969 -10.009969 -0.32559571 -0.12655163 -0.50910721 -0.3411283 -10.009969 0 219600 -10.009994 -10.009994 -0.0072667127 0.024203402 -0.048661288 0.002657748 -10.009994 0 219700 -10.009995 -10.009995 -0.01792793 -0.067290115 0.012744022 0.00076230249 -10.009995 0 219800 -10.009995 -10.009995 -0.0020954463 -0.0052719909 -5.6529741e-05 -0.00095781831 -10.009995 0 219850 -10.009995 -10.009995 -2.1731758e-05 5.0457827e-05 1.9592454e-05 -0.00013524556 -10.009995 0 Loop time of 2.64742 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0098068479 -10.0099947695 -10.0099947695 Force two-norm initial, final = 0.0525409 6.57431e-07 Force max component initial, final = 0.049054 3.54639e-07 Final line search alpha, max atom move = 1 3.54639e-07 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5492 | 2.5492 | 2.5492 | 0.0 | 96.29 Neigh | 0.016269 | 0.016269 | 0.016269 | 0.0 | 0.61 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.02 Other | | 0.05916 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219850 -10.013793 -10.013793 -7.3548181 4.4433904 -5.5583336 -20.949511 -10.013793 0 219900 -10.014027 -10.014027 -0.69630204 -0.041535624 -0.51757259 -1.5297979 -10.014027 0 220000 -10.014034 -10.014034 0.013900809 -0.021329651 0.065146416 -0.0021143391 -10.014034 0 220100 -10.014034 -10.014034 -7.2769627e-06 -0.00014544354 1.2291215e-05 0.00011132144 -10.014034 0 220200 -10.014034 -10.014034 0.0023393445 0.0036676454 0.0039139254 -0.0005635373 -10.014034 0 220300 -10.014034 -10.014034 -0.0015555183 -0.0033448688 0.000267682 -0.0015893682 -10.014034 0 220400 -10.014034 -10.014034 -8.1600493e-05 -3.5671463e-06 -0.00016050624 -8.072809e-05 -10.014034 0 220450 -10.014034 -10.014034 -1.3896904e-05 6.6137502e-06 -3.4540112e-05 -1.3764351e-05 -10.014034 0 Loop time of 4.2359 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0137925457 -10.0140339761 -10.0140339761 Force two-norm initial, final = 0.0592566 1.19873e-07 Force max component initial, final = 0.0549174 9.05239e-08 Final line search alpha, max atom move = 1 9.05239e-08 Iterations, force evaluations = 600 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0903 | 4.0903 | 4.0903 | 0.0 | 96.56 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 0.35 Comm | 0.03513 | 0.03513 | 0.03513 | 0.0 | 0.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Other | | 0.09461 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 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 : 220450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220450 -10.017961 -10.017961 -7.5484048 5.2987548 -6.4188129 -21.525156 -10.017961 0 220500 -10.018209 -10.018209 -1.0298731 -2.7447663 0.94989674 -1.2947497 -10.018209 0 220600 -10.018217 -10.018217 0.19050741 0.0044854189 0.25551474 0.31152206 -10.018217 0 220700 -10.018218 -10.018218 0.096133236 0.11918996 0.02474005 0.14446969 -10.018218 0 220800 -10.018218 -10.018218 0.025498628 0.065601972 0.016187094 -0.0052931829 -10.018218 0 220900 -10.018218 -10.018218 -9.4215988e-05 0.0031194844 -0.00079860621 -0.0026035261 -10.018218 0 220907 -10.018218 -10.018218 0.0003102827 0.00074605202 -0.00023318486 0.00041798094 -10.018218 0 Loop time of 3.34507 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017961067 -10.0182180128 -10.0182180128 Force two-norm initial, final = 0.0617608 2.8755e-06 Force max component initial, final = 0.05641 1.95427e-06 Final line search alpha, max atom move = 1 1.95427e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2234 | 3.2234 | 3.2234 | 0.0 | 96.36 Neigh | 0.01716 | 0.01716 | 0.01716 | 0.0 | 0.51 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 0.84 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.07559 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 220907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220907 -10.021757 -10.021757 -6.6554917 6.1273676 -6.9997202 -19.094122 -10.021757 0 221000 -10.021955 -10.021955 -0.63977451 -0.97038383 -1.110734 0.16179432 -10.021955 0 221100 -10.021962 -10.021962 0.18841417 0.54923216 -0.40745832 0.42346867 -10.021962 0 221200 -10.021963 -10.021963 -0.07880336 0.043622162 -0.19821585 -0.081816395 -10.021963 0 221300 -10.021964 -10.021964 0.027234773 0.015037615 0.030814106 0.035852598 -10.021964 0 221400 -10.021964 -10.021964 -0.00096366697 -0.0050327903 0.0012698659 0.00087192355 -10.021964 0 221500 -10.021964 -10.021964 -0.00088613175 -0.00076833052 0.00034871175 -0.0022387765 -10.021964 0 221600 -10.021964 -10.021964 0.00030550872 0.0019824626 0.0004047325 -0.001470669 -10.021964 0 221613 -10.021964 -10.021964 -1.440787e-06 2.5455736e-06 -1.2086435e-05 5.2185008e-06 -10.021964 0 Loop time of 4.89324 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0217571763 -10.0219637825 -10.0219637825 Force two-norm initial, final = 0.0567728 6.90002e-07 Force max component initial, final = 0.0500244 1.68846e-07 Final line search alpha, max atom move = 0.5 8.44229e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7268 | 4.7268 | 4.7268 | 0.0 | 96.60 Neigh | 0.014052 | 0.014052 | 0.014052 | 0.0 | 0.29 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 0.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.02 Other | | 0.1104 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 221613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221613 -10.024359 -10.024359 -4.5588801 6.7328512 -7.1799422 -13.229549 -10.024359 0 221700 -10.024453 -10.024453 -0.059118347 -0.36035117 0.31362209 -0.13062596 -10.024453 0 221800 -10.024456 -10.024456 -0.058171093 0.2915932 -0.27952946 -0.18657703 -10.024456 0 221900 -10.024457 -10.024457 0.0055628786 -0.049568125 0.051497025 0.014759736 -10.024457 0 222000 -10.024457 -10.024457 -0.079910335 -0.11936395 -0.060306434 -0.060060617 -10.024457 0 222100 -10.024457 -10.024457 0.0027254146 0.0057992606 -0.02384038 0.026217364 -10.024457 0 222200 -10.024457 -10.024457 0.0020289723 0.0018482202 0.0021873558 0.002051341 -10.024457 0 222300 -10.024457 -10.024457 2.2717108e-05 3.1941243e-05 0.0001428398 -0.00010662972 -10.024457 0 222322 -10.024457 -10.024457 2.9127345e-08 -1.9570399e-05 -2.0630187e-05 4.0287967e-05 -10.024457 0 Loop time of 4.97397 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0243591687 -10.0244566918 -10.0244566918 Force two-norm initial, final = 0.0438686 2.20095e-07 Force max component initial, final = 0.0346513 1.05529e-07 Final line search alpha, max atom move = 0.5 5.27647e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8087 | 4.8087 | 4.8087 | 0.0 | 96.68 Neigh | 0.011737 | 0.011737 | 0.011737 | 0.0 | 0.24 Comm | 0.040219 | 0.040219 | 0.040219 | 0.0 | 0.81 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.112 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 222322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222322 -10.024828 -10.024828 -0.62973246 7.0794396 -6.7349654 -2.2336715 -10.024828 0 222400 -10.024834 -10.024834 0.0077777736 0.0061756282 0.0083361386 0.0088215539 -10.024834 0 222500 -10.024834 -10.024834 0.00018692799 0.00037109517 0.00024092703 -5.1238219e-05 -10.024834 0 222514 -10.024834 -10.024834 -0.0010590696 -0.0015199809 -0.0013448477 -0.00031238042 -10.024834 0 Loop time of 1.33215 on 1 procs for 192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.024828065 -10.0248340858 -10.0248340858 Force two-norm initial, final = 0.0262832 5.9149e-06 Force max component initial, final = 0.0185397 3.9797e-06 Final line search alpha, max atom move = 1 3.9797e-06 Iterations, force evaluations = 192 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 0.78 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Other | | 0.02947 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222514 -10.02248 -10.02248 4.4849066 6.9260434 -5.5741751 12.102852 -10.02248 0 222600 -10.022557 -10.022557 0.015526105 0.018594679 -0.17183306 0.1998167 -10.022557 0 222700 -10.022557 -10.022557 -0.028939561 -0.006787849 0.014899476 -0.094930309 -10.022557 0 222800 -10.022557 -10.022557 0.0063303406 0.015807951 0.01651299 -0.013329919 -10.022557 0 222900 -10.022557 -10.022557 0.012799353 0.0076794185 -0.007945436 0.038664077 -10.022557 0 223000 -10.022557 -10.022557 -0.0055554759 -0.0033671169 -0.0083078379 -0.004991473 -10.022557 0 223100 -10.022557 -10.022557 0.00044187261 -5.7358575e-05 0.0018097339 -0.00042675747 -10.022557 0 223200 -10.022557 -10.022557 0.00020420173 0.00032982352 -0.00019376788 0.00047654955 -10.022557 0 223221 -10.022557 -10.022557 3.941936e-07 -4.4433948e-07 1.0622725e-06 5.6464781e-07 -10.022557 0 Loop time of 4.95729 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0224803197 -10.0225572224 -10.0225572224 Force two-norm initial, final = 0.0399858 8.57569e-08 Force max component initial, final = 0.0316943 1.79374e-08 Final line search alpha, max atom move = 0.5 8.96868e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7995 | 4.7995 | 4.7995 | 0.0 | 96.82 Neigh | 0.0058949 | 0.0058949 | 0.0058949 | 0.0 | 0.12 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.79 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.02 Other | | 0.1115 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223221 -10.01742 -10.01742 9.9368029 6.160917 -3.9010977 27.55059 -10.01742 0 223300 -10.017773 -10.017773 0.22115939 -0.050884795 0.18525615 0.52910682 -10.017773 0 223400 -10.017778 -10.017778 -0.056690013 -0.28102401 0.14891005 -0.037956074 -10.017778 0 223500 -10.017779 -10.017779 0.111979 0.15224074 0.21991387 -0.03621761 -10.017779 0 223600 -10.01778 -10.01778 0.010145581 0.028530734 -0.0084817323 0.010387742 -10.01778 0 223700 -10.01778 -10.01778 0.007695602 -0.018436178 0.025928619 0.015594366 -10.01778 0 223800 -10.01778 -10.01778 -0.0012278592 7.6528265e-05 -0.0026291611 -0.0011309448 -10.01778 0 223900 -10.01778 -10.01778 -1.8050299e-05 -1.3735937e-05 -1.7641226e-05 -2.2773734e-05 -10.01778 0 223928 -10.01778 -10.01778 7.101076e-08 -1.4060424e-07 -2.9008751e-08 3.8264527e-07 -10.01778 0 Loop time of 4.85748 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0174200723 -10.0177795403 -10.0177795403 Force two-norm initial, final = 0.0763693 3.37098e-08 Force max component initial, final = 0.0721587 7.16999e-09 Final line search alpha, max atom move = 0.5 3.58499e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6909 | 4.6909 | 4.6909 | 0.0 | 96.57 Neigh | 0.016946 | 0.016946 | 0.016946 | 0.0 | 0.35 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.02 Other | | 0.1084 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 223928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223928 -10.010551 -10.010551 13.637363 4.2435385 -2.361699 39.030248 -10.010551 0 224000 -10.011231 -10.011231 -0.20900815 0.24053869 0.25180043 -1.1193636 -10.011231 0 224100 -10.011248 -10.011248 -0.22812879 -0.84788479 -0.026007496 0.18950593 -10.011248 0 224200 -10.011249 -10.011249 -0.073416217 -0.029663842 0.04849695 -0.23908176 -10.011249 0 224300 -10.011249 -10.011249 -0.027730794 -0.030572966 -0.016719049 -0.035900367 -10.011249 0 224400 -10.011249 -10.011249 -0.00066332156 -0.00011420999 0.00020595121 -0.0020817059 -10.011249 0 224500 -10.011249 -10.011249 -0.00042001459 -0.00034421764 -0.00082515684 -9.0669293e-05 -10.011249 0 224600 -10.011249 -10.011249 -0.00015360525 -0.00013027549 -0.00015297044 -0.00017756982 -10.011249 0 224646 -10.011249 -10.011249 -1.8412857e-06 -2.225789e-05 8.3915029e-06 8.3425304e-06 -10.011249 0 Loop time of 5.20622 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 = -10.0105514814 -10.0112487049 -10.0112487049 Force two-norm initial, final = 0.105583 2.14639e-07 Force max component initial, final = 0.102259 5.83463e-08 Final line search alpha, max atom move = 0.5 2.91732e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0065 | 5.0065 | 5.0065 | 0.0 | 96.16 Neigh | 0.036957 | 0.036957 | 0.036957 | 0.0 | 0.71 Comm | 0.044703 | 0.044703 | 0.044703 | 0.0 | 0.86 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.02 Other | | 0.1166 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 224646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224646 -10.002971 -10.002971 15.887021 2.588156 -1.0213021 46.094209 -10.002971 0 224700 -10.003873 -10.003873 -0.15621048 0.024345952 0.10159664 -0.59457402 -10.003873 0 224800 -10.003896 -10.003896 -0.44337733 -0.48329901 -0.43497178 -0.41186119 -10.003896 0 224900 -10.003896 -10.003896 0.0085266771 -0.12913542 0.082941074 0.071774381 -10.003896 0 225000 -10.003896 -10.003896 -0.025194207 -0.026888387 -0.023668568 -0.025025666 -10.003896 0 225100 -10.003897 -10.003897 -0.0087563559 -0.0075764443 -0.0068755715 -0.011817052 -10.003897 0 225200 -10.003897 -10.003897 -0.003425639 -0.0035778251 -0.0045828986 -0.0021161934 -10.003897 0 225296 -10.003897 -10.003897 -4.6214169e-05 -7.1276964e-05 -0.00011356331 4.6197768e-05 -10.003897 0 Loop time of 4.60487 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0029711346 -10.0038965154 -10.0038965154 Force two-norm initial, final = 0.123952 3.93188e-07 Force max component initial, final = 0.120821 2.97823e-07 Final line search alpha, max atom move = 1 2.97823e-07 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4256 | 4.4256 | 4.4256 | 0.0 | 96.11 Neigh | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.78 Comm | 0.038917 | 0.038917 | 0.038917 | 0.0 | 0.85 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.02 Other | | 0.1031 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 225296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225296 -9.995514 -9.995514 16.090462 0.61728333 -0.22350643 47.87761 -9.995514 0 225300 -9.9956863 -9.9956863 -27.140791 -45.091611 -48.375401 12.044639 -9.9956863 0 225400 -9.9964877 -9.9964877 0.073343444 0.069675303 -0.42798317 0.5783382 -9.9964877 0 225500 -9.9964914 -9.9964914 0.04213665 -0.012686417 0.099290927 0.039805439 -9.9964914 0 225600 -9.9964916 -9.9964916 -0.028832802 0.011740327 -0.035638677 -0.062600056 -9.9964916 0 225700 -9.9964916 -9.9964916 -0.010259499 0.037569975 -0.017943279 -0.050405192 -9.9964916 0 225800 -9.9964916 -9.9964916 -0.0015986452 -0.0029322932 -0.0013743434 -0.0004892991 -9.9964916 0 225900 -9.9964916 -9.9964916 0.00078264939 0.0010813965 0.00070165513 0.00056489653 -9.9964916 0 226000 -9.9964916 -9.9964916 2.6546039e-07 5.3279144e-06 -1.0410549e-05 5.8790155e-06 -9.9964916 0 226002 -9.9964916 -9.9964916 -4.6818961e-09 -1.9353942e-08 2.1290361e-08 -1.5982108e-08 -9.9964916 0 Loop time of 5.05472 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 = -9.99551402037 -9.99649163485 -9.99649163485 Force two-norm initial, final = 0.128532 1.08168e-08 Force max component initial, final = 0.125564 2.32352e-09 Final line search alpha, max atom move = 0.5 1.16176e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8682 | 4.8682 | 4.8682 | 0.0 | 96.31 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 0.55 Comm | 0.042797 | 0.042797 | 0.042797 | 0.0 | 0.85 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.03 Other | | 0.1142 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 226002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226002 -9.9886288 -9.9886288 15.083882 -1.0121385 0.20459123 46.059193 -9.9886288 0 226100 -9.9895223 -9.9895223 0.096317008 -0.016997109 0.072477111 0.23347102 -9.9895223 0 226200 -9.9895256 -9.9895256 -0.0080264553 0.0026659806 0.0034368919 -0.030182238 -9.9895256 0 226300 -9.9895256 -9.9895256 0.0068289778 0.010261096 0.0094791442 0.00074669325 -9.9895256 0 226400 -9.9895256 -9.9895256 0.00029069064 0.0010794405 -0.0005813089 0.00037394036 -9.9895256 0 226500 -9.9895256 -9.9895256 -0.0010089437 0.00060986369 -0.0024398514 -0.0011968435 -9.9895256 0 226600 -9.9895256 -9.9895256 0.00010272425 0.00021853054 -2.0832693e-05 0.0001104749 -9.9895256 0 226700 -9.9895256 -9.9895256 -1.5369579e-05 -1.7554032e-05 -1.4429779e-05 -1.4124927e-05 -9.9895256 0 226708 -9.9895256 -9.9895256 -3.4567997e-09 -2.6169688e-09 -2.1942477e-08 1.4189046e-08 -9.9895256 0 Loop time of 5.07459 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 = -9.98862882567 -9.98952564059 -9.98952564059 Force two-norm initial, final = 0.123669 1.84722e-08 Force max component initial, final = 0.120864 4.9738e-09 Final line search alpha, max atom move = 0.5 2.4869e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8922 | 4.8922 | 4.8922 | 0.0 | 96.40 Neigh | 0.024903 | 0.024903 | 0.024903 | 0.0 | 0.49 Comm | 0.041899 | 0.041899 | 0.041899 | 0.0 | 0.83 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.1143 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226708 -9.9825207 -9.9825207 13.864123 -1.3971349 0.52788526 42.461619 -9.9825207 0 226800 -9.9832662 -9.9832662 -1.6259732 -1.7525268 -1.477206 -1.6481869 -9.9832662 0 226900 -9.9832704 -9.9832704 -0.043408049 0.12944101 -0.065736054 -0.1939291 -9.9832704 0 227000 -9.9832705 -9.9832705 -0.016557565 -0.030120601 -0.032909685 0.01335759 -9.9832705 0 227100 -9.9832705 -9.9832705 -0.00012872266 -0.001605451 0.0012704119 -5.1128847e-05 -9.9832705 0 227149 -9.9832705 -9.9832705 0.00017908075 0.0015480596 0.0006190656 -0.0016298829 -9.9832705 0 Loop time of 3.07919 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9825206711 -9.98327050697 -9.98327050697 Force two-norm initial, final = 0.114019 6.13116e-06 Force max component initial, final = 0.111487 4.27929e-06 Final line search alpha, max atom move = 1 4.27929e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.954 | 2.954 | 2.954 | 0.0 | 95.93 Neigh | 0.027775 | 0.027775 | 0.027775 | 0.0 | 0.90 Comm | 0.027001 | 0.027001 | 0.027001 | 0.0 | 0.88 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.06954 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 227149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227149 -9.9772468 -9.9772468 11.994632 -1.9460285 0.50659471 37.42333 -9.9772468 0 227200 -9.9778187 -9.9778187 0.10352577 0.14434213 0.17643509 -0.010199905 -9.9778187 0 227300 -9.9778294 -9.9778294 -0.19509052 -0.15976468 -0.083351046 -0.34215583 -9.9778294 0 227400 -9.97783 -9.97783 0.32168371 0.3746036 0.37088326 0.21956426 -9.97783 0 227500 -9.9778307 -9.9778307 -0.031960696 -0.027604246 -0.032757495 -0.035520346 -9.9778307 0 227600 -9.9778315 -9.9778315 -0.15139857 -0.30747095 -0.14104302 -0.0056817301 -9.9778315 0 227700 -9.9778316 -9.9778316 -0.029071696 0.011130243 -0.052369176 -0.045976154 -9.9778316 0 227800 -9.9778316 -9.9778316 0.0014405326 0.0030738497 0.0014581035 -0.00021035546 -9.9778316 0 227900 -9.9778316 -9.9778316 0.00054704489 0.0014027378 -0.00093646555 0.0011748625 -9.9778316 0 228000 -9.9778316 -9.9778316 1.1842568e-05 6.7832532e-05 -3.7367301e-05 5.0624724e-06 -9.9778316 0 228100 -9.9778316 -9.9778316 1.9461451e-07 1.651891e-06 -3.1446828e-07 -7.535792e-07 -9.9778316 0 228200 -9.9778316 -9.9778316 3.4628319e-09 1.2826552e-08 1.0959369e-08 -1.3397426e-08 -9.9778316 0 228207 -9.9778316 -9.9778316 -4.8453335e-10 -4.142941e-10 -4.9290032e-10 -5.4640562e-10 -9.9778316 0 Loop time of 7.44337 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97724682866 -9.97783158801 -9.97783158801 Force two-norm initial, final = 0.100571 5.73325e-12 Force max component initial, final = 0.0983105 1.43538e-12 Final line search alpha, max atom move = 0.5 7.17691e-13 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1905 | 7.1905 | 7.1905 | 0.0 | 96.60 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.29 Comm | 0.061246 | 0.061246 | 0.061246 | 0.0 | 0.82 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.02 Other | | 0.1679 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 228207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228207 -9.9728023 -9.9728023 10.100352 -2.109419 0.44180896 31.968666 -9.9728023 0 228300 -9.9732287 -9.9732287 0.19882471 -0.16806647 0.46718064 0.29735995 -9.9732287 0 228400 -9.9732317 -9.9732317 0.0096733353 -0.047796749 0.07605663 0.00076012512 -9.9732317 0 228500 -9.9732318 -9.9732318 0.033572837 0.068331119 0.012270474 0.020116919 -9.9732318 0 228600 -9.9732318 -9.9732318 0.012328906 0.011719387 0.031186568 -0.0059192376 -9.9732318 0 228700 -9.9732318 -9.9732318 -0.017545372 -0.020868888 -0.028458977 -0.0033082523 -9.9732318 0 228800 -9.9732318 -9.9732318 0.0068609496 0.0089598012 0.0047370736 0.0068859739 -9.9732318 0 228900 -9.9732318 -9.9732318 -0.0094892177 -0.0099040452 -0.0051874419 -0.013376166 -9.9732318 0 228976 -9.9732318 -9.9732318 -0.0021531661 -0.0026125955 -0.0022025595 -0.0016443434 -9.9732318 0 Loop time of 5.38865 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 = -9.97280234884 -9.9732318262 -9.9732318262 Force two-norm initial, final = 0.0859789 1.08892e-05 Force max component initial, final = 0.0840216 6.86977e-06 Final line search alpha, max atom move = 1 6.86977e-06 Iterations, force evaluations = 769 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1988 | 5.1988 | 5.1988 | 0.0 | 96.48 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.41 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 0.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.02 Other | | 0.1212 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 228976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228976 -9.9691614 -9.9691614 8.2520624 -2.1200255 0.48968565 26.386527 -9.9691614 0 229000 -9.9694293 -9.9694293 -1.0860418 0.45815525 0.23195618 -3.9482368 -9.9694293 0 229100 -9.9694558 -9.9694558 0.030295266 -0.058399668 0.098663874 0.050621591 -9.9694558 0 229200 -9.9694565 -9.9694565 -0.0035370296 -0.072897873 0.061242013 0.0010447705 -9.9694565 0 229300 -9.9694568 -9.9694568 0.021589654 0.025069828 0.056523697 -0.016824562 -9.9694568 0 229400 -9.969457 -9.969457 -0.01194593 -0.015161685 -0.010450399 -0.010225705 -9.969457 0 229500 -9.969457 -9.969457 -0.0042952985 0.020590552 -0.038010104 0.0045336569 -9.969457 0 229600 -9.969457 -9.969457 -0.0058236414 0.0053609665 -0.019934628 -0.0028972625 -9.969457 0 229700 -9.969457 -9.969457 0.021877032 0.0038410381 0.034875052 0.026915006 -9.969457 0 229759 -9.969457 -9.969457 -3.5656945e-05 -2.8899676e-05 8.1602375e-05 -0.00015967353 -9.969457 0 Loop time of 5.36021 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 = -9.96916135634 -9.96945702398 -9.96945702398 Force two-norm initial, final = 0.0710424 5.62399e-07 Force max component initial, final = 0.0693794 4.19837e-07 Final line search alpha, max atom move = 1 4.19837e-07 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1837 | 5.1837 | 5.1837 | 0.0 | 96.71 Neigh | 0.0098989 | 0.0098989 | 0.0098989 | 0.0 | 0.18 Comm | 0.044326 | 0.044326 | 0.044326 | 0.0 | 0.83 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.03 Other | | 0.1207 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 229759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229759 -9.9662901 -9.9662901 6.5671659 -1.6423302 0.42771722 20.916111 -9.9662901 0 229800 -9.9664688 -9.9664688 0.29537438 0.40185556 -0.35580943 0.840077 -9.9664688 0 229900 -9.9664775 -9.9664775 -0.054507355 -0.0054064712 -0.018996803 -0.13911879 -9.9664775 0 230000 -9.9664777 -9.9664777 -0.014232912 0.073794647 -0.038237644 -0.07825574 -9.9664777 0 230100 -9.9664778 -9.9664778 0.04354358 0.039951129 0.03538505 0.055294561 -9.9664778 0 230200 -9.9664778 -9.9664778 0.0058818943 0.0021307948 0.0084567089 0.0070581792 -9.9664778 0 230300 -9.9664778 -9.9664778 -0.005910958 -0.0034552189 -0.011172933 -0.0031047219 -9.9664778 0 230400 -9.9664778 -9.9664778 0.0017887466 0.0043493253 0.0031423542 -0.0021254398 -9.9664778 0 230500 -9.9664778 -9.9664778 -0.0014513682 -0.0049704815 -0.0029963194 0.0036126965 -9.9664778 0 230600 -9.9664778 -9.9664778 -3.4898727e-05 -6.0763077e-05 4.9016515e-05 -9.2949617e-05 -9.9664778 0 230700 -9.9664778 -9.9664778 2.8376252e-06 3.5103675e-06 4.1013152e-06 9.0119288e-07 -9.9664778 0 230800 -9.9664778 -9.9664778 -3.9277565e-10 1.6782241e-09 -9.9672025e-09 7.1106514e-09 -9.9664778 0 230900 -9.9664778 -9.9664778 -4.1883958e-09 -8.7314479e-09 -2.2512186e-10 -3.6086176e-09 -9.9664778 0 231000 -9.9664778 -9.9664778 5.8909187e-10 9.435959e-10 1.6004908e-10 6.6363064e-10 -9.9664778 0 231052 -9.9664778 -9.9664778 7.9488416e-11 2.5714273e-10 -9.7048747e-10 9.5180999e-10 -9.9664778 0 Loop time of 9.15906 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96629011004 -9.96647783301 -9.96647783301 Force two-norm initial, final = 0.0563059 3.70228e-12 Force max component initial, final = 0.0550152 2.55332e-12 Final line search alpha, max atom move = 1 2.55332e-12 Iterations, force evaluations = 1293 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8583 | 8.8583 | 8.8583 | 0.0 | 96.72 Neigh | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.18 Comm | 0.074826 | 0.074826 | 0.074826 | 0.0 | 0.82 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.02 Other | | 0.2072 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 231052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231052 -9.9641555 -9.9641555 4.7327397 -1.4774893 0.29094804 15.38476 -9.9641555 0 231100 -9.9642567 -9.9642567 -0.2667589 -0.30350752 -0.19788591 -0.29888325 -9.9642567 0 231200 -9.9642599 -9.9642599 -0.058390426 -0.15711912 -0.044403708 0.026351548 -9.9642599 0 231300 -9.96426 -9.96426 -0.016161868 -0.0021644011 -0.03563719 -0.010684014 -9.96426 0 231400 -9.96426 -9.96426 0.0015210473 -0.00069855931 -0.0096998883 0.01496159 -9.96426 0 231500 -9.96426 -9.96426 -0.005151701 -0.0074345641 -0.0033015432 -0.0047189956 -9.96426 0 231600 -9.96426 -9.96426 0.0035026542 0.0047539464 0.0026057532 0.0031482629 -9.96426 0 231700 -9.96426 -9.96426 -0.0012142571 -0.0016142796 -0.00096654528 -0.0010619464 -9.96426 0 231773 -9.96426 -9.96426 2.9279127e-05 5.487808e-05 2.748263e-05 5.4766719e-06 -9.96426 0 Loop time of 4.999 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96415545399 -9.96425999328 -9.96425999328 Force two-norm initial, final = 0.0414886 4.19131e-07 Force max component initial, final = 0.0404779 1.4442e-07 Final line search alpha, max atom move = 0.5 7.22102e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.838 | 4.838 | 4.838 | 0.0 | 96.78 Neigh | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.10 Comm | 0.041141 | 0.041141 | 0.041141 | 0.0 | 0.82 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.02 Other | | 0.1132 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 231773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231773 -9.9627355 -9.9627355 3.0678879 -1.0394544 0.10757771 10.13554 -9.9627355 0 231800 -9.9627783 -9.9627783 -0.07960951 -0.39153478 -0.15376248 0.30646873 -9.9627783 0 231900 -9.9627809 -9.9627809 0.093451947 0.19405218 0.16470355 -0.078399895 -9.9627809 0 232000 -9.9627813 -9.9627813 0.02630163 0.048916492 0.13825385 -0.10826545 -9.9627813 0 232100 -9.9627816 -9.9627816 0.059347495 0.0093562738 0.043285663 0.12540055 -9.9627816 0 232200 -9.9627819 -9.9627819 0.023049912 -0.011938223 -0.0054513473 0.086539307 -9.9627819 0 232300 -9.9627819 -9.9627819 -0.0021108899 0.0088650911 0.0052327031 -0.020430464 -9.9627819 0 232400 -9.9627819 -9.9627819 -0.000303566 -0.0019188501 -0.0014027033 0.0024108553 -9.9627819 0 232500 -9.9627819 -9.9627819 -0.00033615053 -0.0008549637 0.00016452101 -0.0003180089 -9.9627819 0 232600 -9.9627819 -9.9627819 -2.6016577e-05 -6.3787009e-06 -4.2796919e-05 -2.8874112e-05 -9.9627819 0 232700 -9.9627819 -9.9627819 -5.4433242e-05 -1.8559088e-05 -9.1211776e-05 -5.3528862e-05 -9.9627819 0 232800 -9.9627819 -9.9627819 -8.4164125e-06 3.2881582e-06 -2.23374e-05 -6.1999959e-06 -9.9627819 0 232900 -9.9627819 -9.9627819 8.3141268e-08 2.5790665e-08 1.019632e-07 1.2166994e-07 -9.9627819 0 233000 -9.9627819 -9.9627819 4.8741306e-08 -5.6946494e-08 2.2984308e-07 -2.6672672e-08 -9.9627819 0 233092 -9.9627819 -9.9627819 1.6110041e-08 3.1566922e-08 -1.6123225e-08 3.2886427e-08 -9.9627819 0 Loop time of 9.41487 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 = -9.9627354999 -9.96278194828 -9.96278194828 Force two-norm initial, final = 0.0273554 1.86468e-10 Force max component initial, final = 0.0266728 8.65444e-11 Final line search alpha, max atom move = 1 8.65444e-11 Iterations, force evaluations = 1319 2635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1177 | 9.1177 | 9.1177 | 0.0 | 96.84 Neigh | 0.0054443 | 0.0054443 | 0.0054443 | 0.0 | 0.06 Comm | 0.076252 | 0.076252 | 0.076252 | 0.0 | 0.81 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.02 Other | | 0.2128 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 233092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233092 -9.9620106 -9.9620106 1.7622951 -0.3631926 0.17114398 5.478934 -9.9620106 0 233100 -9.9620193 -9.9620193 -0.51812598 -0.48832867 -0.64223746 -0.42381182 -9.9620193 0 233200 -9.9620235 -9.9620235 -0.00073460285 0.033293198 -0.0041131671 -0.031383839 -9.9620235 0 233300 -9.9620235 -9.9620235 0.00025009712 0.035885089 -0.014306637 -0.020828161 -9.9620235 0 233400 -9.9620235 -9.9620235 0.018923018 0.02289646 0.020099832 0.013772763 -9.9620235 0 233500 -9.9620235 -9.9620235 -0.00077671989 -0.0013787321 -0.0011400876 0.00018865999 -9.9620235 0 233600 -9.9620235 -9.9620235 -0.00059703159 -0.00095865771 -4.814458e-05 -0.00078429248 -9.9620235 0 233700 -9.9620235 -9.9620235 -0.0004917959 0.00047949406 -0.0015415985 -0.00041328331 -9.9620235 0 233800 -9.9620235 -9.9620235 4.4982213e-05 0.00019346315 -0.00041310041 0.0003545839 -9.9620235 0 233900 -9.9620235 -9.9620235 -2.7060329e-05 -3.0080196e-05 -4.0974906e-05 -1.0125887e-05 -9.9620235 0 234000 -9.9620235 -9.9620235 -1.134809e-06 -1.7461886e-06 -1.0561957e-07 -1.5526187e-06 -9.9620235 0 234100 -9.9620235 -9.9620235 1.1675626e-08 4.0796628e-08 3.2575354e-08 -3.8345103e-08 -9.9620235 0 234200 -9.9620235 -9.9620235 -1.9230343e-10 -1.8314736e-10 -1.2933906e-10 -2.6442387e-10 -9.9620235 0 234257 -9.9620235 -9.9620235 1.4698559e-11 -6.8850669e-11 1.4406144e-10 -3.1115098e-11 -9.9620235 0 Loop time of 8.07599 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96201055499 -9.96202351629 -9.96202351629 Force two-norm initial, final = 0.0147255 4.47822e-13 Force max component initial, final = 0.0144205 3.79196e-13 Final line search alpha, max atom move = 1 3.79196e-13 Iterations, force evaluations = 1165 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.82 | 7.82 | 7.82 | 0.0 | 96.83 Neigh | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 0.06 Comm | 0.065949 | 0.065949 | 0.065949 | 0.0 | 0.82 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.02 Other | | 0.1827 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234257 -9.9619668 -9.9619668 0.22431333 0.0044208639 0.19439268 0.47412644 -9.9619668 0 234300 -9.9619669 -9.9619669 -0.012637662 -0.0014503446 -0.0010135959 -0.035449047 -9.9619669 0 234400 -9.9619669 -9.9619669 0.0011038647 0.006825274 0.0029849716 -0.0064986515 -9.9619669 0 234500 -9.9619669 -9.9619669 0.0019923393 0.0019811708 0.003474733 0.00052111423 -9.9619669 0 234600 -9.9619669 -9.9619669 0.0010844297 0.00091952349 0.00079398114 0.0015397844 -9.9619669 0 234700 -9.9619669 -9.9619669 3.9156626e-05 4.1215188e-05 3.7863269e-05 3.8391421e-05 -9.9619669 0 234734 -9.9619669 -9.9619669 -1.9534404e-06 -2.9061163e-07 -1.4903195e-06 -4.0793899e-06 -9.9619669 0 Loop time of 3.30538 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.96196680516 -9.96196690129 -9.96196690129 Force two-norm initial, final = 0.00136876 1.24657e-08 Force max component initial, final = 0.001248 1.07378e-08 Final line search alpha, max atom move = 0.5 5.36891e-09 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.202 | 3.202 | 3.202 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 0.82 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.07529 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 234734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234734 -9.9626015 -9.9626015 -1.4331107 0.32184621 -0.15759339 -4.4635848 -9.9626015 0 234800 -9.9626103 -9.9626103 0.013905636 -0.0015563496 0.041936361 0.0013368963 -9.9626103 0 234900 -9.9626104 -9.9626104 0.002731711 -0.00028102819 0.0047152181 0.0037609431 -9.9626104 0 235000 -9.9626104 -9.9626104 0.00027748039 0.00013018513 0.00051399132 0.00018826473 -9.9626104 0 235087 -9.9626104 -9.9626104 2.4559271e-06 -1.0199988e-05 1.5046616e-05 2.5211538e-06 -9.9626104 0 Loop time of 2.54833 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96260146985 -9.96261036557 -9.96261036557 Force two-norm initial, final = 0.0120024 1.58308e-07 Force max component initial, final = 0.0117492 3.96037e-08 Final line search alpha, max atom move = 0.5 1.98019e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4671 | 2.4671 | 2.4671 | 0.0 | 96.81 Neigh | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.07 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 0.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.02 Other | | 0.05764 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 235087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235087 -9.9639267 -9.9639267 -2.7435682 0.79916303 -0.12434547 -8.9055221 -9.9639267 0 235100 -9.963957 -9.963957 -0.71408178 -0.81835011 -0.71272192 -0.6111733 -9.963957 0 235200 -9.9639638 -9.9639638 -0.22078256 -0.068091155 -0.43906698 -0.15518954 -9.9639638 0 235300 -9.9639645 -9.9639645 0.033371022 0.12394734 0.041859849 -0.065694123 -9.9639645 0 235400 -9.9639645 -9.9639645 -0.0036859892 -0.03179475 0.014665589 0.0060711934 -9.9639645 0 235500 -9.9639645 -9.9639645 0.015989598 0.019628035 0.010587887 0.017752871 -9.9639645 0 235600 -9.9639645 -9.9639645 -0.010860919 0.0025179667 -0.019205689 -0.015895035 -9.9639645 0 235700 -9.9639645 -9.9639645 0.0099324981 0.0032770027 0.0060147795 0.020505712 -9.9639645 0 235800 -9.9639645 -9.9639645 -0.0017899374 -0.0015952122 -0.0018849619 -0.001889638 -9.9639645 0 235900 -9.9639645 -9.9639645 2.0025399e-05 3.8094059e-05 -1.008439e-05 3.2066528e-05 -9.9639645 0 235903 -9.9639645 -9.9639645 -9.0508751e-05 -0.00018187368 1.0122345e-05 -9.9774915e-05 -9.9639645 0 Loop time of 5.78234 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 = -9.96392668457 -9.96396451268 -9.96396451268 Force two-norm initial, final = 0.023997 5.48953e-07 Force max component initial, final = 0.0234398 4.78632e-07 Final line search alpha, max atom move = 1 4.78632e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5952 | 5.5952 | 5.5952 | 0.0 | 96.76 Neigh | 0.0063047 | 0.0063047 | 0.0063047 | 0.0 | 0.11 Comm | 0.047551 | 0.047551 | 0.047551 | 0.0 | 0.82 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.02 Other | | 0.1315 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 235903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235903 -9.9659559 -9.9659559 -4.1644181 1.169245 -0.19056311 -13.471936 -9.9659559 0 236000 -9.9660429 -9.9660429 0.54326447 0.69959075 0.10337024 0.82683241 -9.9660429 0 236100 -9.9660437 -9.9660437 -0.022246623 -0.11219309 -0.18385009 0.22930332 -9.9660437 0 236200 -9.9660439 -9.9660439 -0.041878639 -0.080019205 -0.036630734 -0.0089859771 -9.9660439 0 236300 -9.9660439 -9.9660439 -0.0064998578 -0.0089763777 -0.0097058533 -0.00081734232 -9.9660439 0 236400 -9.9660439 -9.9660439 -0.0024876806 -0.0037591894 -0.0031763044 -0.00052754796 -9.9660439 0 236500 -9.9660439 -9.9660439 -0.0017366137 -0.002116633 -0.0026645912 -0.00042861713 -9.9660439 0 236600 -9.9660439 -9.9660439 -0.00035646888 -0.00055141869 -0.00042060568 -9.7382255e-05 -9.9660439 0 236700 -9.9660439 -9.9660439 9.7106734e-05 0.00013661109 9.6159925e-05 5.8549182e-05 -9.9660439 0 236800 -9.9660439 -9.9660439 -3.3647124e-05 -1.709341e-05 -4.5424603e-05 -3.8423359e-05 -9.9660439 0 236900 -9.9660439 -9.9660439 9.0115052e-07 4.7994852e-06 -7.5301491e-06 5.4341155e-06 -9.9660439 0 236965 -9.9660439 -9.9660439 -1.1092219e-09 1.1083877e-07 -9.7196589e-10 -1.1319447e-07 -9.9660439 0 Loop time of 7.51375 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 = -9.9659559273 -9.96604387966 -9.96604387966 Force two-norm initial, final = 0.0362879 8.37016e-10 Force max component initial, final = 0.0354541 2.97893e-10 Final line search alpha, max atom move = 0.5 1.48946e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2724 | 7.2724 | 7.2724 | 0.0 | 96.79 Neigh | 0.007298 | 0.007298 | 0.007298 | 0.0 | 0.10 Comm | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.82 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.02 Other | | 0.1704 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 236965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236965 -9.9687215 -9.9687215 -5.5827398 1.4506455 -0.39774161 -17.801123 -9.9687215 0 237000 -9.968867 -9.968867 -1.3039658 -2.0617842 -2.190494 0.34038087 -9.968867 0 237100 -9.9688798 -9.9688798 0.1274462 0.055611776 0.30905817 0.017668664 -9.9688798 0 237200 -9.9688799 -9.9688799 -0.0067903964 -0.0019435477 -0.0048921267 -0.013535515 -9.9688799 0 237300 -9.9688799 -9.9688799 0.0023037056 0.0010010634 0.0029986649 0.0029113883 -9.9688799 0 237400 -9.9688799 -9.9688799 -0.0010205268 -0.0010943057 -0.00082265467 -0.0011446201 -9.9688799 0 237500 -9.9688799 -9.9688799 -1.6458776e-05 -2.1039597e-05 -3.4243326e-06 -2.4912398e-05 -9.9688799 0 237600 -9.9688799 -9.9688799 -1.6765487e-08 -1.3879311e-08 -4.6994114e-09 -3.1717738e-08 -9.9688799 0 237617 -9.9688799 -9.9688799 -1.7183005e-08 -3.7543358e-08 -1.1757984e-08 -2.247672e-09 -9.9688799 0 Loop time of 4.64586 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96872147887 -9.96887989645 -9.96887989645 Force two-norm initial, final = 0.047948 1.04601e-10 Force max component initial, final = 0.0468376 9.87531e-11 Final line search alpha, max atom move = 1 9.87531e-11 Iterations, force evaluations = 652 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4823 | 4.4823 | 4.4823 | 0.0 | 96.48 Neigh | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.47 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 0.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1035 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 237617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237617 -9.9722535 -9.9722535 -7.0277619 1.636086 -0.42871876 -22.290653 -9.9722535 0 237700 -9.9725038 -9.9725038 0.10848604 0.020758983 0.23171603 0.072983099 -9.9725038 0 237800 -9.9725048 -9.9725048 -0.0026140421 -0.047752411 -0.030685368 0.070595652 -9.9725048 0 237900 -9.9725048 -9.9725048 -0.0013966557 -1.5392746e-05 -0.0016189526 -0.0025556217 -9.9725048 0 238000 -9.9725048 -9.9725048 -4.7481025e-05 -3.4486718e-05 -5.5846037e-05 -5.211032e-05 -9.9725048 0 238100 -9.9725048 -9.9725048 6.9652964e-05 6.0792675e-05 8.1350012e-05 6.6816206e-05 -9.9725048 0 238200 -9.9725048 -9.9725048 2.1622223e-05 3.3196062e-05 2.5082358e-05 6.5882483e-06 -9.9725048 0 238300 -9.9725048 -9.9725048 2.1217972e-06 6.9963817e-06 8.70403e-06 -9.3350201e-06 -9.9725048 0 238321 -9.9725048 -9.9725048 -1.2153845e-07 8.432338e-07 7.2881507e-07 -1.9366642e-06 -9.9725048 0 Loop time of 4.96148 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97225352744 -9.97250477508 -9.97250477508 Force two-norm initial, final = 0.0599835 7.73964e-09 Force max component initial, final = 0.0586342 5.09427e-09 Final line search alpha, max atom move = 0.5 2.54713e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7941 | 4.7941 | 4.7941 | 0.0 | 96.63 Neigh | 0.013929 | 0.013929 | 0.013929 | 0.0 | 0.28 Comm | 0.040373 | 0.040373 | 0.040373 | 0.0 | 0.81 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.1117 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238321 -9.9765858 -9.9765858 -8.4940924 1.6489402 -0.57832715 -26.55289 -9.9765858 0 238400 -9.9769351 -9.9769351 0.25235026 0.81810571 -0.09560256 0.03454762 -9.9769351 0 238500 -9.9769443 -9.9769443 0.30188249 0.054532336 1.0531842 -0.20206908 -9.9769443 0 238600 -9.9769472 -9.9769472 0.13697912 -0.15895169 0.26784553 0.30204353 -9.9769472 0 238700 -9.9769497 -9.9769497 0.10781609 0.058164904 0.14721535 0.11806801 -9.9769497 0 238800 -9.9769498 -9.9769498 0.0018850038 -0.0079406228 0.014116803 -0.0005211689 -9.9769498 0 238900 -9.9769498 -9.9769498 0.0038482944 0.0038236359 0.0042397812 0.0034814661 -9.9769498 0 239000 -9.9769498 -9.9769498 0.0013297706 0.004346878 -0.0023216079 0.0019640418 -9.9769498 0 239100 -9.9769498 -9.9769498 0.00070884718 0.00022423264 0.0015545293 0.00034777955 -9.9769498 0 239200 -9.9769498 -9.9769498 9.7736057e-05 0.00014445893 7.0805409e-05 7.7943831e-05 -9.9769498 0 239300 -9.9769498 -9.9769498 5.7502361e-07 1.0845962e-06 1.158398e-07 5.2463483e-07 -9.9769498 0 239389 -9.9769498 -9.9769498 -3.3925069e-09 2.2623824e-08 -1.7247978e-08 -1.5553367e-08 -9.9769498 0 Loop time of 7.53873 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 = -9.97658578796 -9.97694982185 -9.97694982185 Force two-norm initial, final = 0.0714003 9.44112e-10 Force max component initial, final = 0.0698217 2.53956e-10 Final line search alpha, max atom move = 0.5 1.26978e-10 Iterations, force evaluations = 1068 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2885 | 7.2885 | 7.2885 | 0.0 | 96.68 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.20 Comm | 0.062217 | 0.062217 | 0.062217 | 0.0 | 0.83 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.02 Other | | 0.171 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 239389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239389 -9.9817412 -9.9817412 -9.8271589 1.5494125 -0.53980714 -30.491082 -9.9817412 0 239400 -9.9821152 -9.9821152 0.014792993 -0.1830684 -0.27769676 0.50514414 -9.9821152 0 239500 -9.9822309 -9.9822309 0.024270306 -0.19790035 0.30665038 -0.03593911 -9.9822309 0 239600 -9.9822332 -9.9822332 -0.0036394579 -0.0081144979 -0.0051928571 0.0023889814 -9.9822332 0 239700 -9.9822332 -9.9822332 -0.00052453212 2.3805919e-05 -0.00027987497 -0.0013175273 -9.9822332 0 Loop time of 2.21594 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98174123862 -9.98223322715 -9.98223322715 Force two-norm initial, final = 0.081938 5.28985e-06 Force max component initial, final = 0.0801443 3.46309e-06 Final line search alpha, max atom move = 1 3.46309e-06 Iterations, force evaluations = 311 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1117 | 2.1117 | 2.1117 | 0.0 | 95.30 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 1.55 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 0.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.02 Other | | 0.0494 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 239700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239700 -9.9877098 -9.9877098 -11.064019 1.2641639 -0.43612994 -34.02009 -9.9877098 0 239800 -9.9883249 -9.9883249 -1.0669363 -0.63176665 -1.9684894 -0.60055297 -9.9883249 0 239900 -9.9883327 -9.9883327 -0.22825034 -0.19153305 -0.46164378 -0.03157419 -9.9883327 0 240000 -9.9883348 -9.9883348 0.18207827 0.089727576 0.33264526 0.12386198 -9.9883348 0 240100 -9.9883369 -9.9883369 0.016113037 0.0048105643 0.0094408878 0.034087658 -9.9883369 0 240200 -9.988337 -9.988337 0.012522314 0.014201176 0.016953501 0.0064122656 -9.988337 0 240300 -9.988337 -9.988337 -6.5951379e-05 0.00077853914 0.000127341 -0.0011037343 -9.988337 0 240344 -9.988337 -9.988337 -0.00062667038 -0.001197405 -0.0011924855 0.00050987936 -9.988337 0 Loop time of 4.48467 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98770982599 -9.98833702998 -9.98833702998 Force two-norm initial, final = 0.0913645 4.64905e-06 Force max component initial, final = 0.089378 3.14394e-06 Final line search alpha, max atom move = 1 3.14394e-06 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3181 | 4.3181 | 4.3181 | 0.0 | 96.29 Neigh | 0.024783 | 0.024783 | 0.024783 | 0.0 | 0.55 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 0.85 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.02 Other | | 0.1023 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 240344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240344 -9.9944198 -9.9944198 -12.160912 0.66485304 -0.21515155 -36.932439 -9.9944198 0 240400 -9.9951494 -9.9951494 -1.4113198 -1.4865298 -1.9502517 -0.79717791 -9.9951494 0 240500 -9.9951655 -9.9951655 0.027854748 -0.15586087 0.3591498 -0.11972468 -9.9951655 0 240600 -9.9951686 -9.9951686 -0.8296155 -0.52288018 -1.4570996 -0.50886666 -9.9951686 0 240700 -9.9951714 -9.9951714 -0.032342232 -0.70115967 0.28871838 0.31541459 -9.9951714 0 240800 -9.9951731 -9.9951731 0.006133893 0.01285722 0.0059691438 -0.00042468492 -9.9951731 0 240900 -9.9951731 -9.9951731 0.00012293883 -0.00084900542 0.00075556743 0.00046225449 -9.9951731 0 241000 -9.9951731 -9.9951731 -4.369925e-06 1.6357451e-05 -2.4704247e-05 -4.7629783e-06 -9.9951731 0 241050 -9.9951731 -9.9951731 -1.6099139e-08 -9.1246e-08 -4.5894809e-08 8.8843391e-08 -9.9951731 0 Loop time of 4.88876 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 = -9.99441976618 -9.99517310055 -9.99517310055 Force two-norm initial, final = 0.0991185 1.39292e-08 Force max component initial, final = 0.0969788 3.3074e-09 Final line search alpha, max atom move = 0.5 1.6537e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7037 | 4.7037 | 4.7037 | 0.0 | 96.22 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 0.58 Comm | 0.042462 | 0.042462 | 0.042462 | 0.0 | 0.87 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.02 Other | | 0.1129 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 241050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241050 -10.001679 -10.001679 -12.897015 -0.2804566 -0.052639971 -38.35795 -10.001679 0 241100 -10.00247 -10.00247 0.17185953 -0.39687619 3.098958 -2.1865032 -10.00247 0 241200 -10.002503 -10.002503 -0.37207859 -0.23418654 -1.1835759 0.30152669 -10.002503 0 241300 -10.002508 -10.002508 0.041918737 0.19990579 0.15727566 -0.23142523 -10.002508 0 241400 -10.002509 -10.002509 -0.020327831 -0.22578063 0.12746354 0.037333598 -10.002509 0 241500 -10.002509 -10.002509 0.0054247724 0.0011879032 0.06824094 -0.053154526 -10.002509 0 241600 -10.002509 -10.002509 0.00018467432 -0.00018250726 0.00017986821 0.00055666201 -10.002509 0 241700 -10.002509 -10.002509 8.6352578e-06 7.5745984e-06 4.2744153e-06 1.405676e-05 -10.002509 0 241756 -10.002509 -10.002509 -2.5778401e-09 1.5244357e-08 -2.841225e-08 5.4343733e-09 -10.002509 0 Loop time of 4.96099 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 = -10.0016786018 -10.0025089547 -10.0025089547 Force two-norm initial, final = 0.10294 1.02794e-08 Force max component initial, final = 0.100665 1.87736e-09 Final line search alpha, max atom move = 0.5 9.3868e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.778 | 4.778 | 4.778 | 0.0 | 96.31 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.50 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.86 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.02 Other | | 0.1141 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241756 -10.009085 -10.009085 -12.747535 -1.5065043 0.72721103 -37.463312 -10.009085 0 241800 -10.009843 -10.009843 0.091857342 -0.53728259 1.5322821 -0.71942748 -10.009843 0 241900 -10.009895 -10.009895 -0.075594136 -0.092276842 -0.055310989 -0.079194578 -10.009895 0 242000 -10.009895 -10.009895 -0.010641247 -0.14468879 0.0026816134 0.11008344 -10.009895 0 242100 -10.009895 -10.009895 0.049187336 0.066423257 0.06943355 0.011705201 -10.009895 0 242200 -10.009895 -10.009895 0.0030201684 0.0014900042 0.0025053996 0.0050651013 -10.009895 0 242300 -10.009895 -10.009895 0.0022135518 -0.0005441147 0.0063954569 0.00078931306 -10.009895 0 242342 -10.009895 -10.009895 0.00031431644 0.0003643337 0.00017020307 0.00040841256 -10.009895 0 Loop time of 4.13717 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 = -10.0090854937 -10.0098953886 -10.0098953886 Force two-norm initial, final = 0.100666 2.28393e-06 Force max component initial, final = 0.0982607 1.07129e-06 Final line search alpha, max atom move = 1 1.07129e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9719 | 3.9719 | 3.9719 | 0.0 | 96.01 Neigh | 0.032489 | 0.032489 | 0.032489 | 0.0 | 0.79 Comm | 0.036079 | 0.036079 | 0.036079 | 0.0 | 0.87 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.09551 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 242342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242342 -10.015954 -10.015954 -11.556547 -3.0409511 1.8028477 -33.431538 -10.015954 0 242400 -10.016575 -10.016575 -0.45421982 -0.39996391 -1.7572658 0.79457021 -10.016575 0 242500 -10.016607 -10.016607 -0.01127923 -0.016101936 -0.0186736 0.00093784641 -10.016607 0 242600 -10.016608 -10.016608 0.17371685 0.23492665 -0.011873512 0.29809742 -10.016608 0 242700 -10.016608 -10.016608 -0.0344164 -0.092099088 0.0033355873 -0.0144857 -10.016608 0 242800 -10.016608 -10.016608 0.0090797687 0.018042752 0.0078431851 0.0013533689 -10.016608 0 242900 -10.016608 -10.016608 -0.00099197507 -0.00095851981 -0.0010613909 -0.00095601445 -10.016608 0 243000 -10.016608 -10.016608 5.127971e-06 1.9444114e-06 5.1371991e-06 8.3023025e-06 -10.016608 0 243059 -10.016608 -10.016608 -3.9202807e-09 -2.5685882e-08 -2.1637039e-09 1.6088743e-08 -10.016608 0 Loop time of 5.08119 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0159541787 -10.0166079314 -10.0166079314 Force two-norm initial, final = 0.0902529 2.14121e-09 Force max component initial, final = 0.0876382 3.80561e-10 Final line search alpha, max atom move = 0.5 1.90281e-10 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8776 | 4.8776 | 4.8776 | 0.0 | 95.99 Neigh | 0.039867 | 0.039867 | 0.039867 | 0.0 | 0.78 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 0.88 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.03 Other | | 0.1174 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48436 ave 48436 max 48436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48436 Ave neighs/atom = 417.552 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 : 243059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243059 -10.02136 -10.02136 -9.0126718 -4.8286766 3.2481124 -25.457451 -10.02136 0 243100 -10.021713 -10.021713 0.5279691 0.039310206 1.1653823 0.37921476 -10.021713 0 243200 -10.021737 -10.021737 0.27868577 0.27632198 0.14526682 0.41446851 -10.021737 0 243300 -10.021738 -10.021738 0.034434375 0.016593242 0.058920331 0.027789553 -10.021738 0 243400 -10.021738 -10.021738 0.014683007 0.056555788 -0.027074079 0.01456731 -10.021738 0 243500 -10.021738 -10.021738 -0.00035211376 0.0075422779 -0.0052587813 -0.0033398379 -10.021738 0 243600 -10.021738 -10.021738 0.0025674138 0.00082680326 0.0038759722 0.0029994659 -10.021738 0 243700 -10.021738 -10.021738 -2.6535969e-05 7.6896181e-05 -0.00014599956 -1.0504526e-05 -10.021738 0 243771 -10.021738 -10.021738 1.4387738e-08 2.0506636e-08 2.2390145e-08 2.6643264e-10 -10.021738 0 Loop time of 4.93607 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0213602338 -10.0217378212 -10.0217378212 Force two-norm initial, final = 0.0700607 9.78262e-09 Force max component initial, final = 0.0667032 2.34976e-09 Final line search alpha, max atom move = 0.5 1.17488e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7573 | 4.7573 | 4.7573 | 0.0 | 96.38 Neigh | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.45 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 0.85 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.1133 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 243771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243771 -10.024361 -10.024361 -5.0301584 -6.248297 4.8874181 -13.729596 -10.024361 0 243800 -10.02445 -10.02445 0.2729486 2.004545 -1.1877511 0.0020518827 -10.02445 0 243900 -10.024464 -10.024464 0.59700409 1.2230344 0.60418641 -0.036208529 -10.024464 0 244000 -10.024467 -10.024467 -0.22183661 -0.37394352 0.084623346 -0.37618966 -10.024467 0 244100 -10.024468 -10.024468 0.034473244 -0.013126993 -0.0085218435 0.12506857 -10.024468 0 244200 -10.024468 -10.024468 0.040686905 0.095638488 0.02141749 0.0050047386 -10.024468 0 244300 -10.024468 -10.024468 0.0032368209 0.0042867019 -0.0017496224 0.0071733831 -10.024468 0 244400 -10.024468 -10.024468 0.0012467645 0.00057396253 0.0013749002 0.0017914307 -10.024468 0 244500 -10.024468 -10.024468 -6.6992713e-05 0.00042508324 -0.00037868332 -0.00024737806 -10.024468 0 244600 -10.024468 -10.024468 2.0401934e-06 0.00018182785 -0.00014706855 -2.8638722e-05 -10.024468 0 244633 -10.024468 -10.024468 0.00010055599 0.00017392961 3.5777004e-05 9.1961346e-05 -10.024468 0 Loop time of 5.94287 on 1 procs for 862 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 = -10.0243607839 -10.0244676608 -10.0244676608 Force two-norm initial, final = 0.042329 5.52778e-07 Force max component initial, final = 0.0359616 4.55528e-07 Final line search alpha, max atom move = 1 4.55528e-07 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6932 | 5.6932 | 5.6932 | 0.0 | 95.80 Neigh | 0.011787 | 0.011787 | 0.011787 | 0.0 | 0.20 Comm | 0.062139 | 0.062139 | 0.062139 | 0.0 | 1.05 Output | 0.0054951 | 0.0054951 | 0.0054951 | 0.0 | 0.09 Modify | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.05 Other | | 0.1674 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 244633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244633 -10.02452 -10.02452 -0.37478389 -7.4494524 6.5442931 -0.21919237 -10.02452 0 244700 -10.024523 -10.024523 0.012429294 0.0085584582 0.00032905836 0.028400365 -10.024523 0 244800 -10.024523 -10.024523 0.001213125 0.0031061097 -0.00016422101 0.00069748622 -10.024523 0 244829 -10.024523 -10.024523 0.00013577857 -2.689256e-05 -6.4652496e-05 0.00049888077 -10.024523 0 Loop time of 1.33328 on 1 procs for 196 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 = -10.0245199089 -10.0245231503 -10.0245231503 Force two-norm initial, final = 0.0259738 1.40001e-06 Force max component initial, final = 0.0195086 1.30645e-06 Final line search alpha, max atom move = 1 1.30645e-06 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 1.30 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Modify | 0.0053208 | 0.0053208 | 0.0053208 | 0.0 | 0.40 Other | | 0.05359 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 244829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244829 -10.022263 -10.022263 4.2323738 -7.3596944 7.6596551 12.397161 -10.022263 0 244900 -10.022342 -10.022342 -0.10209212 -0.15311391 -0.039477061 -0.1136854 -10.022342 0 245000 -10.022343 -10.022343 -0.0029145346 -0.0043509529 0.0020976151 -0.006490266 -10.022343 0 245100 -10.022343 -10.022343 0.0030963626 0.0030038192 0.002255187 0.0040300815 -10.022343 0 245200 -10.022343 -10.022343 9.806149e-05 0.00034707258 -7.2443177e-05 1.9555067e-05 -10.022343 0 245300 -10.022343 -10.022343 1.3087027e-05 2.8969425e-06 2.6759658e-05 9.6044797e-06 -10.022343 0 245400 -10.022343 -10.022343 4.7708931e-07 -1.1209608e-06 1.276004e-06 1.2762247e-06 -10.022343 0 245426 -10.022343 -10.022343 2.4750801e-08 -6.6961711e-09 2.7515493e-08 5.3433081e-08 -10.022343 0 Loop time of 4.60696 on 1 procs for 597 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0222634342 -10.0223432468 -10.0223432468 Force two-norm initial, final = 0.0433622 4.26008e-10 Force max component initial, final = 0.0324653 1.39922e-10 Final line search alpha, max atom move = 1 1.39922e-10 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.04 | 4.04 | 4.04 | 0.0 | 87.69 Neigh | 0.005861 | 0.005861 | 0.005861 | 0.0 | 0.13 Comm | 0.037709 | 0.037709 | 0.037709 | 0.0 | 0.82 Output | 0.0092001 | 0.0092001 | 0.0092001 | 0.0 | 0.20 Modify | 0.42097 | 0.42097 | 0.42097 | 0.0 | 9.14 Other | | 0.09326 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 245426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245426 -10.018623 -10.018623 7.0634515 1.4378804 0.11282143 19.639653 -10.018623 0 245500 -10.018808 -10.018808 0.12738702 -0.16808924 0.45149102 0.098759276 -10.018808 0 245600 -10.018813 -10.018813 0.21556026 0.27891678 0.079096277 0.28866771 -10.018813 0 245700 -10.018814 -10.018814 -0.12722597 0.1345321 -0.45887119 -0.057338798 -10.018814 0 245800 -10.018814 -10.018814 0.0011341776 0.078818013 -0.092600331 0.017184851 -10.018814 0 245900 -10.018814 -10.018814 -0.024629796 -0.0075749548 -0.049161234 -0.017153199 -10.018814 0 246000 -10.018814 -10.018814 -0.0011951742 0.02997896 -0.01774964 -0.015814842 -10.018814 0 246100 -10.018814 -10.018814 -0.008791224 -0.014365801 -0.0020355458 -0.0099723249 -10.018814 0 246200 -10.018814 -10.018814 -3.2727315e-05 -0.00042753047 -0.00047091174 0.00080026026 -10.018814 0 246300 -10.018814 -10.018814 -0.00032689081 -0.00031868138 -0.00030913496 -0.00035285609 -10.018814 0 246400 -10.018814 -10.018814 1.3687173e-05 6.5398368e-05 7.828909e-05 -0.00010262594 -10.018814 0 246481 -10.018814 -10.018814 1.3216382e-08 -3.001162e-08 -4.0327118e-08 1.0998788e-07 -10.018814 0 Loop time of 7.74586 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0186228806 -10.0188142763 -10.0188142763 Force two-norm initial, final = 0.0528878 4.08685e-10 Force max component initial, final = 0.0514392 2.88059e-10 Final line search alpha, max atom move = 0.5 1.4403e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5032 | 7.5032 | 7.5032 | 0.0 | 96.87 Neigh | 0.014284 | 0.014284 | 0.014284 | 0.0 | 0.18 Comm | 0.056627 | 0.056627 | 0.056627 | 0.0 | 0.73 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.02 Other | | 0.1702 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 Neighbor list builds = 13 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 : 246481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246481 -10.014504 -10.014504 7.9055246 -6.4572222 6.9835336 23.190263 -10.014504 0 246500 -10.014731 -10.014731 0.56791945 0.73321228 0.4081916 0.56235449 -10.014731 0 246600 -10.014769 -10.014769 -0.0024470528 -0.0044148689 0.010736713 -0.013663003 -10.014769 0 246700 -10.014769 -10.014769 -0.05343136 -0.09242363 -0.016703766 -0.051166685 -10.014769 0 246800 -10.014769 -10.014769 -0.0056699821 -0.026158043 -6.6312978e-05 0.0092144098 -10.014769 0 246900 -10.014769 -10.014769 0.0072963664 0.0085888922 0.0085305874 0.0047696196 -10.014769 0 246950 -10.014769 -10.014769 -0.00033560307 -0.00019414412 -0.00025172094 -0.00056094414 -10.014769 0 Loop time of 3.39654 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0145040637 -10.0147687241 -10.0147687241 Force two-norm initial, final = 0.0670964 1.99994e-06 Force max component initial, final = 0.0607533 1.46945e-06 Final line search alpha, max atom move = 1 1.46945e-06 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.282 | 3.282 | 3.282 | 0.0 | 96.63 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 0.42 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 0.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.02 Other | | 0.07415 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 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 : 246950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246950 -10.010072 -10.010072 8.8684192 -5.6085347 6.4738755 25.739917 -10.010072 0 247000 -10.010373 -10.010373 -1.4285084 -2.1577685 -1.5203878 -0.60736873 -10.010373 0 247100 -10.010386 -10.010386 0.010948054 0.023336341 0.041049018 -0.031541199 -10.010386 0 247200 -10.010386 -10.010386 0.007686656 -0.0029711344 0.029452615 -0.0034215124 -10.010386 0 247300 -10.010386 -10.010386 0.0033665717 -0.012050952 0.026561244 -0.0044105774 -10.010386 0 247400 -10.010386 -10.010386 0.0001238684 -0.00077863135 -0.00064301888 0.0017932554 -10.010386 0 247500 -10.010386 -10.010386 1.2022314e-05 3.9483576e-05 2.7882903e-05 -3.1299536e-05 -10.010386 0 247600 -10.010386 -10.010386 -1.2495673e-08 -2.1681051e-07 -2.2753032e-07 4.0685381e-07 -10.010386 0 247656 -10.010386 -10.010386 -1.2891977e-09 -4.2829445e-10 -1.6990383e-09 -1.7402603e-09 -10.010386 0 Loop time of 5.16229 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 = -10.0100722096 -10.0103856867 -10.0103856867 Force two-norm initial, final = 0.0726711 1.18043e-10 Force max component initial, final = 0.0674515 2.30708e-11 Final line search alpha, max atom move = 0.5 1.15354e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.993 | 4.993 | 4.993 | 0.0 | 96.72 Neigh | 0.016478 | 0.016478 | 0.016478 | 0.0 | 0.32 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.76 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.1126 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247656 -10.005912 -10.005912 8.5747446 -4.7574462 5.6343883 24.847292 -10.005912 0 247700 -10.006185 -10.006185 0.15421633 -0.26802415 -0.0067477039 0.73742084 -10.006185 0 247800 -10.006198 -10.006198 0.13730632 0.38500419 -0.44049548 0.46741025 -10.006198 0 247900 -10.006199 -10.006199 0.041128565 -0.19895524 0.21984172 0.10249921 -10.006199 0 248000 -10.0062 -10.0062 0.024561788 0.11201783 0.0091034831 -0.047435947 -10.0062 0 248100 -10.0062 -10.0062 0.0080082962 0.0084285551 0.0073783935 0.0082179399 -10.0062 0 248200 -10.0062 -10.0062 0.0015150456 0.0011510593 0.0020139093 0.0013801683 -10.0062 0 248300 -10.0062 -10.0062 2.8365702e-06 2.1930898e-06 3.7004218e-07 5.9465786e-06 -10.0062 0 248362 -10.0062 -10.0062 -5.047157e-09 -3.9531023e-09 -6.8038275e-09 -4.3845411e-09 -10.0062 0 Loop time of 5.15131 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 = -10.0059116483 -10.0061996577 -10.0061996577 Force two-norm initial, final = 0.0694558 1.23741e-09 Force max component initial, final = 0.0651324 2.5213e-10 Final line search alpha, max atom move = 0.5 1.26065e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9797 | 4.9797 | 4.9797 | 0.0 | 96.67 Neigh | 0.019459 | 0.019459 | 0.019459 | 0.0 | 0.38 Comm | 0.03863 | 0.03863 | 0.03863 | 0.0 | 0.75 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Other | | 0.1125 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248362 -10.002317 -10.002317 7.6185748 -3.7694259 4.6822811 21.942869 -10.002317 0 248400 -10.002528 -10.002528 0.4926699 0.59577621 0.36737282 0.51486068 -10.002528 0 248500 -10.002538 -10.002538 -0.10465724 -0.5921221 0.51115845 -0.23300807 -10.002538 0 248600 -10.002539 -10.002539 -0.11273609 0.036082172 -0.23287953 -0.14141091 -10.002539 0 248700 -10.00254 -10.00254 0.0022006021 -0.088133421 0.19880487 -0.10406965 -10.00254 0 248800 -10.00254 -10.00254 -0.038907653 -0.048038112 -0.046235652 -0.022449195 -10.00254 0 248900 -10.00254 -10.00254 -0.0030965358 -0.0066315357 -0.0039280648 0.001269993 -10.00254 0 249000 -10.00254 -10.00254 -1.0675987e-05 -8.0281203e-05 -0.00010793504 0.00015618828 -10.00254 0 249068 -10.00254 -10.00254 -9.3901363e-08 7.746135e-07 -8.0861377e-07 -2.4770383e-07 -10.00254 0 Loop time of 5.13602 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 = -10.0023165269 -10.0025399375 -10.0025399375 Force two-norm initial, final = 0.0609702 1.54301e-07 Force max component initial, final = 0.0575366 4.35085e-08 Final line search alpha, max atom move = 0.5 2.17542e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9662 | 4.9662 | 4.9662 | 0.0 | 96.69 Neigh | 0.017876 | 0.017876 | 0.017876 | 0.0 | 0.35 Comm | 0.038045 | 0.038045 | 0.038045 | 0.0 | 0.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.1129 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249068 -9.99944 -9.99944 6.1306316 -2.9792606 3.6537074 17.717448 -9.99944 0 249100 -9.9995778 -9.9995778 -0.10747404 -0.043001216 -0.1705016 -0.10891929 -9.9995778 0 249200 -9.9995833 -9.9995833 -0.067707841 0.0068847819 0.36017467 -0.57018297 -9.9995833 0 249300 -9.9995843 -9.9995843 -0.019763242 0.10752848 0.052031677 -0.21884989 -9.9995843 0 249400 -9.9995852 -9.9995852 0.13969054 0.34985024 0.16651663 -0.097295262 -9.9995852 0 249500 -9.9995861 -9.9995861 0.015117588 0.026120953 0.016794527 0.0024372837 -9.9995861 0 249600 -9.9995861 -9.9995861 -5.497477e-07 0.00032327699 -0.00028122437 -4.3701865e-05 -9.9995861 0 249700 -9.9995861 -9.9995861 0.00028070563 0.00061621661 0.00011180082 0.00011409946 -9.9995861 0 249789 -9.9995861 -9.9995861 -0.00027036792 -0.00060438221 -0.00018222668 -2.4494861e-05 -9.9995861 0 Loop time of 5.51426 on 1 procs for 721 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99943997782 -9.99958614608 -9.99958614608 Force two-norm initial, final = 0.0491381 1.66324e-06 Force max component initial, final = 0.0464701 1.58564e-06 Final line search alpha, max atom move = 1 1.58564e-06 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3364 | 5.3364 | 5.3364 | 0.0 | 96.77 Neigh | 0.013687 | 0.013687 | 0.013687 | 0.0 | 0.25 Comm | 0.0474 | 0.0474 | 0.0474 | 0.0 | 0.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.02 Other | | 0.1158 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 249789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249789 -9.9973425 -9.9973425 4.3280165 -2.2213655 2.423424 12.781991 -9.9973425 0 249800 -9.9974046 -9.9974046 1.3944967 4.5506499 1.6702305 -2.0373902 -9.9974046 0 249900 -9.9974207 -9.9974207 -0.12366553 0.13112238 -0.061961525 -0.44015744 -9.9974207 0 250000 -9.997421 -9.997421 -0.018601954 0.00075384266 -0.020070078 -0.036489626 -9.997421 0 250100 -9.9974211 -9.9974211 0.0021605917 0.0051407588 0.0013674 -2.6383602e-05 -9.9974211 0 250200 -9.9974211 -9.9974211 -0.0030440974 -0.0017299289 -0.0041376385 -0.0032647248 -9.9974211 0 250300 -9.9974211 -9.9974211 -0.00020097941 -0.00039881279 -0.0003854922 0.00018136675 -9.9974211 0 250400 -9.9974211 -9.9974211 8.6995006e-07 -2.8250657e-05 -6.2146019e-06 3.7075109e-05 -9.9974211 0 250500 -9.9974211 -9.9974211 2.9660498e-08 -9.5356931e-07 2.2857525e-07 8.1397555e-07 -9.9974211 0 250505 -9.9974211 -9.9974211 1.2311304e-08 8.8953266e-10 3.8807754e-08 -2.7633732e-09 -9.9974211 0 Loop time of 5.11897 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 = -9.9973425432 -9.99742106405 -9.99742106405 Force two-norm initial, final = 0.0353921 2.54976e-09 Force max component initial, final = 0.0335329 5.47244e-10 Final line search alpha, max atom move = 0.5 2.73622e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9583 | 4.9583 | 4.9583 | 0.0 | 96.86 Neigh | 0.009738 | 0.009738 | 0.009738 | 0.0 | 0.19 Comm | 0.037612 | 0.037612 | 0.037612 | 0.0 | 0.73 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.02 Other | | 0.1123 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 250505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250505 -9.9960583 -9.9960583 2.5804233 -1.4516842 1.41333 7.7796239 -9.9960583 0 250600 -9.9960872 -9.9960872 0.20447773 0.70768941 -0.2935865 0.19933029 -9.9960872 0 250700 -9.9960878 -9.9960878 0.021460433 -0.045934376 0.030477266 0.079838409 -9.9960878 0 250800 -9.9960878 -9.9960878 0.0023707992 -0.0044303181 0.010855962 0.00068675367 -9.9960878 0 250900 -9.9960878 -9.9960878 0.00062303808 -0.00077069244 -0.00042464177 0.0030644484 -9.9960878 0 251000 -9.9960878 -9.9960878 0.0016872331 0.0046434189 0.0035181888 -0.0030999083 -9.9960878 0 251100 -9.9960878 -9.9960878 -0.00086787074 -0.0012432033 -0.0010348248 -0.00032558416 -9.9960878 0 251200 -9.9960878 -9.9960878 4.7296487e-05 3.8879445e-05 4.2076499e-05 6.0933516e-05 -9.9960878 0 251211 -9.9960878 -9.9960878 1.1949811e-10 -4.7131138e-08 3.5901047e-08 1.1588585e-08 -9.9960878 0 Loop time of 5.16387 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 = -9.99605830601 -9.99608784184 -9.99608784184 Force two-norm initial, final = 0.0215631 1.04088e-08 Force max component initial, final = 0.020413 2.49024e-09 Final line search alpha, max atom move = 0.5 1.24512e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0053 | 5.0053 | 5.0053 | 0.0 | 96.93 Neigh | 0.0069487 | 0.0069487 | 0.0069487 | 0.0 | 0.13 Comm | 0.037402 | 0.037402 | 0.037402 | 0.0 | 0.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.1132 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 251211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251211 -9.9955965 -9.9955965 0.85903971 -0.68060844 0.60156658 2.656161 -9.9955965 0 251300 -9.9956003 -9.9956003 0.041433611 0.068888774 -0.024379066 0.079791125 -9.9956003 0 251400 -9.9956004 -9.9956004 0.0052988786 0.017782516 0.0055229929 -0.0074088733 -9.9956004 0 251500 -9.9956004 -9.9956004 0.01636152 0.018928137 0.027950368 0.0022060561 -9.9956004 0 251600 -9.9956004 -9.9956004 -0.0087664375 -0.0052511285 0.013536991 -0.034585174 -9.9956004 0 251664 -9.9956004 -9.9956004 0.00038209138 0.00045767787 0.00040037067 0.00028822562 -9.9956004 0 Loop time of 3.315 on 1 procs for 453 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 = -9.99559650901 -9.99560039341 -9.99560039341 Force two-norm initial, final = 0.0075438 2.02832e-06 Force max component initial, final = 0.00697022 1.20108e-06 Final line search alpha, max atom move = 1 1.20108e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2165 | 3.2165 | 3.2165 | 0.0 | 97.03 Neigh | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.07 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.71 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.02 Other | | 0.0719 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251664 -9.9959658 -9.9959658 -0.48277457 0.48137574 -0.22855998 -1.7011395 -9.9959658 0 251700 -9.9959676 -9.9959676 0.099232608 0.11972087 0.12269259 0.055284364 -9.9959676 0 251800 -9.9959677 -9.9959677 -0.0055572688 -0.006581575 -0.0062467702 -0.0038434614 -9.9959677 0 251900 -9.9959677 -9.9959677 0.0013534943 0.0013548174 0.0012932852 0.0014123804 -9.9959677 0 251940 -9.9959677 -9.9959677 0.00087498916 0.00082970006 0.00086174206 0.00093352535 -9.9959677 0 Loop time of 1.98846 on 1 procs for 276 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99596582594 -9.99596768557 -9.99596768557 Force two-norm initial, final = 0.00481382 4.53017e-06 Force max component initial, final = 0.00446424 2.44983e-06 Final line search alpha, max atom move = 1 2.44983e-06 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9296 | 1.9296 | 1.9296 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 0.73 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.02 Other | | 0.04403 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 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 : 251940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251940 -9.9971608 -9.9971608 -2.351338 1.2543745 -1.3406582 -6.9677303 -9.9971608 0 252000 -9.9971838 -9.9971838 -0.081450207 -0.74136427 0.094824769 0.40218888 -9.9971838 0 252100 -9.9971845 -9.9971845 -0.0024393887 0.0093145633 -0.010870145 -0.0057625846 -9.9971845 0 252200 -9.9971845 -9.9971845 -0.00039334405 -0.00037972352 0.00035613187 -0.0011564405 -9.9971845 0 252295 -9.9971845 -9.9971845 -6.7810823e-08 -8.5220518e-07 -1.2459884e-06 1.8947611e-06 -9.9971845 0 Loop time of 2.45928 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 = -9.99716076797 -9.9971844836 -9.9971844836 Force two-norm initial, final = 0.0192991 1.46803e-07 Force max component initial, final = 0.0182848 3.26408e-08 Final line search alpha, max atom move = 0.5 1.63204e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3845 | 2.3845 | 2.3845 | 0.0 | 96.96 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.10 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 0.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.02 Other | | 0.05382 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 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 : 252295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252295 -9.9991694 -9.9991694 -3.9145746 1.8881287 -2.1995992 -11.432253 -9.9991694 0 252300 -9.9992118 -9.9992118 3.2064198 4.8757091 8.0000237 -3.2564734 -9.9992118 0 252400 -9.9992358 -9.9992358 0.025922059 -0.054757324 -0.032104595 0.1646281 -9.9992358 0 252500 -9.9992358 -9.9992358 0.00054241204 -0.00060893982 -0.00065498129 0.0028911572 -9.9992358 0 252600 -9.9992358 -9.9992358 -9.1312381e-06 -2.1484908e-05 -2.860958e-05 2.2700773e-05 -9.9992358 0 252651 -9.9992358 -9.9992358 5.2651837e-08 -2.1057583e-07 2.0885484e-07 1.596765e-07 -9.9992358 0 Loop time of 2.50231 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99916942734 -9.99923583525 -9.99923583525 Force two-norm initial, final = 0.0316105 2.95905e-08 Force max component initial, final = 0.0299977 7.39147e-09 Final line search alpha, max atom move = 0.5 3.69573e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4171 | 2.4171 | 2.4171 | 0.0 | 96.60 Neigh | 0.010472 | 0.010472 | 0.010472 | 0.0 | 0.42 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 0.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Other | | 0.05525 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 252651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252651 -10.001958 -10.001958 -5.4160402 2.52158 -3.1265706 -15.64313 -10.001958 0 252700 -10.002081 -10.002081 0.053758723 0.48261084 -0.16120763 -0.16012704 -10.002081 0 252800 -10.002084 -10.002084 -0.13670066 -0.12812797 -0.16316353 -0.11881047 -10.002084 0 252900 -10.002084 -10.002084 0.10273455 0.10879452 0.17248174 0.026927376 -10.002084 0 253000 -10.002085 -10.002085 0.028695503 0.01889079 -0.019879426 0.087075145 -10.002085 0 253100 -10.002085 -10.002085 -0.011079144 -0.048460558 -0.00044250851 0.015665634 -10.002085 0 253200 -10.002085 -10.002085 -0.0063081577 -0.005278684 0.0048054978 -0.018451287 -10.002085 0 253300 -10.002085 -10.002085 0.0033306385 0.0040283601 0.0021050931 0.0038584622 -10.002085 0 253400 -10.002085 -10.002085 0.00025815838 0.00029241179 0.00019181101 0.00029025233 -10.002085 0 253500 -10.002085 -10.002085 -2.7285292e-06 7.6266794e-06 -3.3506274e-06 -1.246164e-05 -10.002085 0 253600 -10.002085 -10.002085 -8.5035144e-07 -1.0311936e-06 -1.7852321e-06 2.6537137e-07 -10.002085 0 253700 -10.002085 -10.002085 7.3690773e-10 1.2457872e-09 8.0035719e-10 1.6457876e-10 -10.002085 0 253707 -10.002085 -10.002085 -6.2241044e-11 6.7787259e-10 -2.53019e-10 -6.1157672e-10 -10.002085 0 Loop time of 7.31663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0019580794 -10.0020848252 -10.0020848252 Force two-norm initial, final = 0.0432844 3.54609e-12 Force max component initial, final = 0.0410403 1.77795e-12 Final line search alpha, max atom move = 0.5 8.88974e-13 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0898 | 7.0898 | 7.0898 | 0.0 | 96.90 Neigh | 0.013054 | 0.013054 | 0.013054 | 0.0 | 0.18 Comm | 0.053473 | 0.053473 | 0.053473 | 0.0 | 0.73 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.02 Other | | 0.1589 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 13 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 : 253707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253707 -10.005459 -10.005459 -6.5909267 3.3584722 -3.9606364 -19.170616 -10.005459 0 253800 -10.005648 -10.005648 -0.48534746 -0.69916277 0.25939483 -1.0162744 -10.005648 0 253900 -10.005653 -10.005653 0.10464241 0.17985838 -0.30249905 0.43656791 -10.005653 0 254000 -10.005654 -10.005654 -0.013659333 -0.033078107 0.066283437 -0.074183328 -10.005654 0 254100 -10.005654 -10.005654 0.057590205 0.063182696 0.077582539 0.032005379 -10.005654 0 254200 -10.005654 -10.005654 0.0084043005 0.012081033 0.0074116004 0.0057202684 -10.005654 0 254300 -10.005654 -10.005654 0.0072852827 -0.0056523482 0.011027183 0.016481013 -10.005654 0 254400 -10.005654 -10.005654 0.0080158942 0.00026333518 0.029915247 -0.0061308999 -10.005654 0 254500 -10.005654 -10.005654 0.00061715108 0.0015552339 -0.0026615643 0.0029577836 -10.005654 0 254600 -10.005654 -10.005654 0.00017723675 -0.00075873813 0.00076406807 0.00052638029 -10.005654 0 254700 -10.005654 -10.005654 0.00039799265 -5.6193441e-05 0.0022690266 -0.0010188552 -10.005654 0 254800 -10.005654 -10.005654 8.4860417e-05 0.00049789284 0.00020151891 -0.0004448305 -10.005654 0 254900 -10.005654 -10.005654 1.6526145e-06 1.8638982e-06 -3.6642673e-06 6.7582127e-06 -10.005654 0 255000 -10.005654 -10.005654 -5.6178187e-08 1.6786522e-10 -2.282203e-08 -1.458804e-07 -10.005654 0 255062 -10.005654 -10.005654 -2.2980934e-10 -2.5325186e-10 -2.2049113e-10 -2.1568503e-10 -10.005654 0 Loop time of 9.48649 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.005459337 -10.0056544219 -10.0056544219 Force two-norm initial, final = 0.0532294 3.46356e-12 Force max component initial, final = 0.0502836 8.72926e-13 Final line search alpha, max atom move = 0.5 4.36463e-13 Iterations, force evaluations = 1355 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1848 | 9.1848 | 9.1848 | 0.0 | 96.82 Neigh | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.22 Comm | 0.070073 | 0.070073 | 0.070073 | 0.0 | 0.74 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.02 Other | | 0.2087 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 255062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255062 -10.009528 -10.009528 -7.5325322 3.9834513 -4.8090856 -21.771962 -10.009528 0 255100 -10.009768 -10.009768 0.70120801 -2.0128693 3.9439237 0.1725697 -10.009768 0 255200 -10.009785 -10.009785 0.10720011 0.17869385 0.02481602 0.11809047 -10.009785 0 255300 -10.009785 -10.009785 -0.063991772 -0.04145267 -0.070765929 -0.079756717 -10.009785 0 255400 -10.009785 -10.009785 0.0089991335 0.0036412022 0.016320521 0.0070356774 -10.009785 0 255500 -10.009785 -10.009785 -2.397386e-05 -3.5922945e-05 0.00011217351 -0.00014817215 -10.009785 0 255600 -10.009785 -10.009785 -5.7582324e-08 2.9980727e-07 -3.2127404e-07 -1.512802e-07 -10.009785 0 255700 -10.009785 -10.009785 -8.205123e-10 -2.2649662e-09 2.3064634e-10 -4.2721699e-10 -10.009785 0 255788 -10.009785 -10.009785 7.6656637e-11 1.1214838e-10 1.2938809e-10 -1.1566561e-11 -10.009785 0 Loop time of 5.12236 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 = energy tolerance Energy initial, next-to-last, final = -10.0095276208 -10.0097847244 -10.0097847244 Force two-norm initial, final = 0.0606959 4.75493e-13 Force max component initial, final = 0.0570915 3.39204e-13 Final line search alpha, max atom move = 1 3.39204e-13 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.934 | 4.934 | 4.934 | 0.0 | 96.32 Neigh | 0.035648 | 0.035648 | 0.035648 | 0.0 | 0.70 Comm | 0.039413 | 0.039413 | 0.039413 | 0.0 | 0.77 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.1123 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 255788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255788 -10.013894 -10.013894 -7.9345542 4.6941254 -5.5676732 -22.930115 -10.013894 0 255800 -10.01413 -10.01413 -0.91782107 -1.570002 -0.063782887 -1.1196783 -10.01413 0 255900 -10.014175 -10.014175 -0.093173659 0.43945342 -1.3699014 0.650927 -10.014175 0 256000 -10.014182 -10.014182 -0.012547898 0.17333053 -0.28796582 0.076991593 -10.014182 0 256100 -10.014183 -10.014183 0.0029181169 0.020924107 0.0087982101 -0.020967966 -10.014183 0 256200 -10.014183 -10.014183 -0.0063232357 -0.0047806334 -0.010879942 -0.0033091321 -10.014183 0 256300 -10.014183 -10.014183 -0.0021540291 -0.0021568117 -0.0031342867 -0.001170989 -10.014183 0 256400 -10.014183 -10.014183 -0.0024422935 -0.0030928205 -0.0004313954 -0.0038026647 -10.014183 0 256500 -10.014183 -10.014183 0.020736252 0.012404794 0.013375568 0.036428393 -10.014183 0 256600 -10.014183 -10.014183 0.0012935052 -0.0032023721 -0.0031795777 0.010262465 -10.014183 0 256700 -10.014183 -10.014183 -0.0011015871 -0.0017712158 -0.0017350913 0.00020154596 -10.014183 0 256800 -10.014183 -10.014183 -0.0013990997 -0.00095546757 -0.0010111167 -0.0022307148 -10.014183 0 256865 -10.014183 -10.014183 3.545625e-05 4.0936798e-05 5.6245444e-05 9.1865075e-06 -10.014183 0 Loop time of 7.38337 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0138940327 -10.014182632 -10.014182632 Force two-norm initial, final = 0.0644392 1.97543e-07 Force max component initial, final = 0.0601102 1.47411e-07 Final line search alpha, max atom move = 1 1.47411e-07 Iterations, force evaluations = 1077 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1478 | 7.1478 | 7.1478 | 0.0 | 96.81 Neigh | 0.016848 | 0.016848 | 0.016848 | 0.0 | 0.23 Comm | 0.05492 | 0.05492 | 0.05492 | 0.0 | 0.74 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.02 Other | | 0.1624 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256865 -10.018086 -10.018086 -7.5096502 5.2890338 -6.0985724 -21.719412 -10.018086 0 256900 -10.018329 -10.018329 -0.72069774 -0.31734583 -0.92375774 -0.92098964 -10.018329 0 257000 -10.018345 -10.018345 -0.0069393112 0.15593915 -0.065041311 -0.11171578 -10.018345 0 257100 -10.018345 -10.018345 -0.13958655 -0.20380325 -0.065673249 -0.14928315 -10.018345 0 257200 -10.018345 -10.018345 -0.00042437348 0.024455204 -0.050508722 0.024780397 -10.018345 0 257300 -10.018345 -10.018345 -0.012876922 -0.016687816 -0.021155548 -0.00078740359 -10.018345 0 257400 -10.018345 -10.018345 -0.0053295942 -0.010040851 -0.014622627 0.0086746954 -10.018345 0 257500 -10.018345 -10.018345 -0.0013570213 -0.0018243508 -0.0022468589 1.4588363e-07 -10.018345 0 257600 -10.018345 -10.018345 0.0037081376 0.0023836334 0.0021233586 0.006617421 -10.018345 0 257700 -10.018345 -10.018345 -4.5020599e-07 -1.6425511e-05 -6.696089e-07 1.5744502e-05 -10.018345 0 257747 -10.018345 -10.018345 1.7984894e-07 -1.3879064e-08 8.9028778e-08 4.6439712e-07 -10.018345 0 Loop time of 6.12483 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180861483 -10.0183454465 -10.0183454465 Force two-norm initial, final = 0.0620012 1.64648e-09 Force max component initial, final = 0.0569186 1.21709e-09 Final line search alpha, max atom move = 0.5 6.08547e-10 Iterations, force evaluations = 882 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9246 | 5.9246 | 5.9246 | 0.0 | 96.73 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 0.30 Comm | 0.04587 | 0.04587 | 0.04587 | 0.0 | 0.75 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.1346 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 257747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257747 -10.021368 -10.021368 -5.6307774 5.8657795 -6.2971704 -16.460941 -10.021368 0 257800 -10.021517 -10.021517 -0.32850707 -0.98254305 1.1340316 -1.1370098 -10.021517 0 257900 -10.021521 -10.021521 -0.023164555 -0.21643187 0.11945595 0.027482248 -10.021521 0 258000 -10.021521 -10.021521 0.1267785 0.017579676 0.11019175 0.25256408 -10.021521 0 258100 -10.021522 -10.021522 0.004119207 -0.10244036 0.12397422 -0.0091762428 -10.021522 0 258200 -10.021522 -10.021522 -0.0019189548 -0.0036078339 -0.0042241572 0.0020751268 -10.021522 0 258300 -10.021522 -10.021522 0.010497993 0.013259754 0.0079907096 0.010243516 -10.021522 0 258400 -10.021522 -10.021522 -0.0002732984 -0.00032920354 -7.3033904e-05 -0.00041765776 -10.021522 0 258453 -10.021522 -10.021522 -1.4130767e-09 -9.7190311e-08 2.9869231e-07 -2.0574123e-07 -10.021522 0 Loop time of 4.88083 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 = -10.0213679536 -10.0215215382 -10.0215215382 Force two-norm initial, final = 0.0496234 1.80783e-08 Force max component initial, final = 0.0431255 3.35716e-09 Final line search alpha, max atom move = 0.5 1.67858e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7276 | 4.7276 | 4.7276 | 0.0 | 96.86 Neigh | 0.0087075 | 0.0087075 | 0.0087075 | 0.0 | 0.18 Comm | 0.036143 | 0.036143 | 0.036143 | 0.0 | 0.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1075 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 258453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258453 -10.022805 -10.022805 -2.4742674 5.9978365 -5.9886346 -7.4320041 -10.022805 0 258500 -10.022835 -10.022835 -0.11786763 -0.13895084 -0.20400286 -0.010649189 -10.022835 0 258600 -10.022836 -10.022836 0.025219924 -0.047652742 0.024391946 0.098920567 -10.022836 0 258700 -10.022836 -10.022836 -0.010122061 0.036840132 -0.025077573 -0.042128743 -10.022836 0 258800 -10.022836 -10.022836 -0.0012417237 0.0039318171 -0.009716349 0.0020593608 -10.022836 0 258900 -10.022836 -10.022836 0.0068882661 0.0014123599 0.0044491637 0.014803275 -10.022836 0 259000 -10.022836 -10.022836 -0.0013986466 -0.0043250598 -0.0016035454 0.0017326653 -10.022836 0 259100 -10.022836 -10.022836 -0.00091488846 -0.00088862834 -0.00021944466 -0.0016365924 -10.022836 0 259159 -10.022836 -10.022836 -5.7994666e-08 -1.8306283e-08 8.0977682e-08 -2.366554e-07 -10.022836 0 Loop time of 4.85472 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 = -10.0228052308 -10.0228363064 -10.0228363064 Force two-norm initial, final = 0.0298295 9.72065e-08 Force max component initial, final = 0.0194668 1.94479e-08 Final line search alpha, max atom move = 0.5 9.72394e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7048 | 4.7048 | 4.7048 | 0.0 | 96.91 Neigh | 0.0064397 | 0.0064397 | 0.0064397 | 0.0 | 0.13 Comm | 0.035866 | 0.035866 | 0.035866 | 0.0 | 0.74 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.02 Other | | 0.1066 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259159 -10.021591 -10.021591 2.4235222 5.9397461 -4.9861352 6.3169557 -10.021591 0 259200 -10.021612 -10.021612 0.08292847 0.10347763 0.0038121808 0.14149559 -10.021612 0 259300 -10.021613 -10.021613 0.056013162 0.035151803 0.10048664 0.032401047 -10.021613 0 259400 -10.021613 -10.021613 0.0014254852 0.0010307522 0.0026457206 0.00059998285 -10.021613 0 259500 -10.021613 -10.021613 0.0014394523 0.0037638421 0.0017996332 -0.0012451183 -10.021613 0 259600 -10.021613 -10.021613 1.5203225e-05 6.7646942e-05 4.4785126e-05 -6.6822393e-05 -10.021613 0 259700 -10.021613 -10.021613 -4.7876657e-05 5.7906835e-06 1.4329204e-05 -0.00016374986 -10.021613 0 259800 -10.021613 -10.021613 -0.0002171828 -0.0001948929 -0.00010938598 -0.00034726952 -10.021613 0 259885 -10.021613 -10.021613 -9.4697422e-08 6.5145698e-07 -2.3579717e-07 -6.9975209e-07 -10.021613 0 Loop time of 5.14492 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 = -10.021590587 -10.0216128869 -10.0216128869 Force two-norm initial, final = 0.0264648 1.84449e-08 Force max component initial, final = 0.0165447 4.75052e-09 Final line search alpha, max atom move = 0.5 2.37526e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9923 | 4.9923 | 4.9923 | 0.0 | 97.03 Neigh | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.03 Comm | 0.037256 | 0.037256 | 0.037256 | 0.0 | 0.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.1128 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259885 -10.017563 -10.017563 7.7800759 5.2954096 -3.4808103 21.525629 -10.017563 0 259900 -10.017745 -10.017745 -1.8950634 -3.3355733 -2.4476974 0.09808044 -10.017745 0 260000 -10.017785 -10.017785 -0.49139119 -0.43652457 -1.2893515 0.25170249 -10.017785 0 260100 -10.017791 -10.017791 0.0086300281 -0.022399368 0.01460138 0.033688073 -10.017791 0 260200 -10.017791 -10.017791 -0.0073523713 -0.0080055222 -0.0085045132 -0.0055470785 -10.017791 0 260300 -10.017791 -10.017791 -4.2114984e-05 -0.00050871731 0.0001020507 0.00028032166 -10.017791 0 260400 -10.017791 -10.017791 -0.00019588326 -0.00011773484 0.00051102687 -0.0009809418 -10.017791 0 260500 -10.017791 -10.017791 -6.8182278e-05 0.00011027504 -0.00023024551 -8.4576369e-05 -10.017791 0 260551 -10.017791 -10.017791 7.3766657e-06 0.00015948901 -3.9811359e-05 -9.7547653e-05 -10.017791 0 Loop time of 4.6619 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017562986 -10.0177910015 -10.0177910015 Force two-norm initial, final = 0.0601335 5.12834e-07 Force max component initial, final = 0.0563822 4.17853e-07 Final line search alpha, max atom move = 1 4.17853e-07 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5107 | 4.5107 | 4.5107 | 0.0 | 96.76 Neigh | 0.01415 | 0.01415 | 0.01415 | 0.0 | 0.30 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.1019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260551 -10.011425 -10.011425 12.007364 3.6557204 -1.9936475 34.360019 -10.011425 0 260600 -10.011958 -10.011958 0.4957872 2.823643 -0.48880283 -0.84747859 -10.011958 0 260700 -10.011973 -10.011973 0.26744313 0.2892268 -0.049979952 0.56308255 -10.011973 0 260800 -10.011974 -10.011974 0.049535386 -0.020274032 0.12970704 0.039173146 -10.011974 0 260900 -10.011974 -10.011974 0.034370876 0.045739367 0.1242692 -0.06689594 -10.011974 0 261000 -10.011974 -10.011974 -0.065107906 -0.050174559 -0.089520821 -0.055628339 -10.011974 0 261100 -10.011974 -10.011974 0.0059835498 0.020644444 0.0072001571 -0.0098939514 -10.011974 0 261200 -10.011974 -10.011974 0.010943553 0.0063932732 -0.0043012283 0.030738614 -10.011974 0 261300 -10.011974 -10.011974 0.0038577723 0.0029311785 0.013393931 -0.0047517927 -10.011974 0 261400 -10.011974 -10.011974 0.00042771825 -0.00091848145 -0.0008333178 0.003034954 -10.011974 0 261500 -10.011974 -10.011974 0.00096153424 0.00054561612 0.0018136579 0.00052532873 -10.011974 0 261529 -10.011974 -10.011974 -0.00049732319 -0.00056002092 -0.0001866564 -0.00074529224 -10.011974 0 Loop time of 6.76415 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0114248636 -10.0119740962 -10.0119740962 Force two-norm initial, final = 0.0929148 3.35285e-06 Force max component initial, final = 0.0900231 1.95249e-06 Final line search alpha, max atom move = 1 1.95249e-06 Iterations, force evaluations = 978 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.54 | 6.54 | 6.54 | 0.0 | 96.69 Neigh | 0.023625 | 0.023625 | 0.023625 | 0.0 | 0.35 Comm | 0.050212 | 0.050212 | 0.050212 | 0.0 | 0.74 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.02 Other | | 0.1489 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 261529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261529 -10.004266 -10.004266 14.777901 2.1905142 -0.67767335 42.820862 -10.004266 0 261600 -10.005064 -10.005064 -0.77483973 -0.71749413 -0.0095895721 -1.5974355 -10.005064 0 261700 -10.005071 -10.005071 0.078155195 0.40091453 0.16236562 -0.32881456 -10.005071 0 261800 -10.005073 -10.005073 0.083121083 -0.16939303 0.36530131 0.05345497 -10.005073 0 261900 -10.005076 -10.005076 -0.072661978 -0.23369279 0.04916668 -0.03345982 -10.005076 0 262000 -10.005076 -10.005076 0.080899538 0.1014993 0.056616111 0.084583197 -10.005076 0 262100 -10.005076 -10.005076 0.0048908353 -0.0020167406 0.002900686 0.01378856 -10.005076 0 262200 -10.005076 -10.005076 0.00011489214 0.0002970388 0.0003722545 -0.0003246169 -10.005076 0 262228 -10.005076 -10.005076 0.00060012166 0.00064495934 0.00059714002 0.00055826562 -10.005076 0 Loop time of 4.77876 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0042659718 -10.005076079 -10.005076079 Force two-norm initial, final = 0.115109 3.71193e-06 Force max component initial, final = 0.112236 1.69151e-06 Final line search alpha, max atom move = 1 1.69151e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6102 | 4.6102 | 4.6102 | 0.0 | 96.47 Neigh | 0.026684 | 0.026684 | 0.026684 | 0.0 | 0.56 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 0.76 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.1043 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 262228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262228 -9.997019 -9.997019 15.392409 0.31480848 0.047460978 45.814958 -9.997019 0 262300 -9.9979087 -9.9979087 -2.6127389 -4.9184446 -2.159955 -0.75981718 -9.9979087 0 262400 -9.997921 -9.997921 -0.057090152 0.019551544 0.027105204 -0.2179272 -9.997921 0 262500 -9.9979211 -9.9979211 -0.0014693319 -0.0017973723 -0.0018391101 -0.00077151322 -9.9979211 0 262600 -9.9979211 -9.9979211 -3.6823071e-05 -0.00020889952 0.0001042902 -5.8598944e-06 -9.9979211 0 262700 -9.9979211 -9.9979211 0.00028044333 0.00054654778 -2.0049734e-05 0.00031483195 -9.9979211 0 262789 -9.9979211 -9.9979211 7.9329581e-05 0.00010809198 9.7511724e-05 3.2385045e-05 -9.9979211 0 Loop time of 3.87198 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99701895406 -9.99792114549 -9.99792114549 Force two-norm initial, final = 0.12299 3.9331e-07 Force max component initial, final = 0.120144 2.83648e-07 Final line search alpha, max atom move = 1 2.83648e-07 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7234 | 3.7234 | 3.7234 | 0.0 | 96.16 Neigh | 0.032595 | 0.032595 | 0.032595 | 0.0 | 0.84 Comm | 0.030101 | 0.030101 | 0.030101 | 0.0 | 0.78 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.02 Other | | 0.08495 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 262789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262789 -9.9902197 -9.9902197 14.692232 -1.2097278 0.44911931 44.837303 -9.9902197 0 262800 -9.9909084 -9.9909084 -3.1100273 -1.3196113 -8.4215569 0.41108621 -9.9909084 0 262900 -9.9910725 -9.9910725 -0.056101728 -0.039491654 -0.07147372 -0.05733981 -9.9910725 0 263000 -9.9910751 -9.9910751 -0.013210947 0.10531744 -0.028092541 -0.11685774 -9.9910751 0 263100 -9.9910752 -9.9910752 0.00054972961 -0.0041325493 -0.0037233846 0.0095051227 -9.9910752 0 263200 -9.9910752 -9.9910752 0.0052488451 0.0089334105 0.0011645964 0.0056485283 -9.9910752 0 263300 -9.9910752 -9.9910752 0.0001046774 2.5043026e-05 0.00023445766 5.4531497e-05 -9.9910752 0 263400 -9.9910752 -9.9910752 0.00010420003 0.00023897069 -1.6541434e-05 9.0170824e-05 -9.9910752 0 263500 -9.9910752 -9.9910752 -2.1955581e-08 7.7405514e-07 -2.6309668e-07 -5.7682521e-07 -9.9910752 0 263505 -9.9910752 -9.9910752 -1.4423485e-08 -5.2234849e-09 -4.065861e-08 2.6116412e-09 -9.9910752 0 Loop time of 4.93507 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 = -9.99021968476 -9.99107517077 -9.99107517077 Force two-norm initial, final = 0.120415 2.19873e-09 Force max component initial, final = 0.117645 5.41351e-10 Final line search alpha, max atom move = 0.5 2.70676e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7575 | 4.7575 | 4.7575 | 0.0 | 96.40 Neigh | 0.030291 | 0.030291 | 0.030291 | 0.0 | 0.61 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 0.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.02 Other | | 0.1085 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263505 -9.984131 -9.984131 13.696114 -1.5430618 0.79882025 41.832584 -9.984131 0 263600 -9.9848532 -9.9848532 0.1749064 -1.0697111 4.0179409 -2.4235106 -9.9848532 0 263700 -9.9848625 -9.9848625 -0.28989116 -0.48343569 -0.040499298 -0.34573848 -9.9848625 0 263800 -9.9848629 -9.9848629 -0.018859214 -0.033277086 -0.01862176 -0.0046787974 -9.9848629 0 263900 -9.9848629 -9.9848629 -0.0056493072 -0.0097576619 0.010987701 -0.01817796 -9.9848629 0 264000 -9.9848629 -9.9848629 -0.0004829604 0.0006859454 0.0010315731 -0.0031663996 -9.9848629 0 264100 -9.9848629 -9.9848629 7.6263234e-05 0.00065897894 0.0011876585 -0.0016178477 -9.9848629 0 264200 -9.9848629 -9.9848629 -8.9226179e-06 0.00015627376 0.00017615436 -0.00035919597 -9.9848629 0 264211 -9.9848629 -9.9848629 -1.0464866e-07 9.1719196e-07 3.1031636e-07 -1.5414543e-06 -9.9848629 0 Loop time of 4.94797 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 = -9.98413095966 -9.98486293788 -9.98486293788 Force two-norm initial, final = 0.112358 1.46089e-07 Force max component initial, final = 0.109821 3.40302e-08 Final line search alpha, max atom move = 0.5 1.70151e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7761 | 4.7761 | 4.7761 | 0.0 | 96.53 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 0.50 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.76 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.02 Other | | 0.1084 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 264211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264211 -9.9788509 -9.9788509 11.960597 -2.0754982 0.80974782 37.14754 -9.9788509 0 264300 -9.9794232 -9.9794232 -0.47282931 -0.21540209 -0.74681929 -0.45626654 -9.9794232 0 264400 -9.9794274 -9.9794274 -0.22202685 -0.34439436 -0.079905907 -0.24178029 -9.9794274 0 264500 -9.9794282 -9.9794282 -0.060187055 -0.049491367 -0.053965653 -0.077104146 -9.9794282 0 264600 -9.9794289 -9.9794289 -0.030027493 -0.023190345 -0.014139322 -0.052752812 -9.9794289 0 264700 -9.9794289 -9.9794289 -0.0010169067 0.0035019043 -0.0045210594 -0.0020315651 -9.9794289 0 264800 -9.9794289 -9.9794289 -0.0011239016 -0.0055529191 0.005249946 -0.0030687315 -9.9794289 0 264900 -9.9794289 -9.9794289 -0.0016234345 0.0023376395 -0.0068627469 -0.00034519595 -9.9794289 0 265000 -9.9794289 -9.9794289 -0.00012393561 -0.0011299998 0.0010879791 -0.00032978617 -9.9794289 0 265004 -9.9794289 -9.9794289 9.5524688e-06 -0.00043572997 0.0009884399 -0.00052405253 -9.9794289 0 Loop time of 5.48013 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 = energy tolerance Energy initial, next-to-last, final = -9.97885093173 -9.97942892733 -9.97942892733 Force two-norm initial, final = 0.0998616 3.22984e-06 Force max component initial, final = 0.0975725 2.59735e-06 Final line search alpha, max atom move = 1 2.59735e-06 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2943 | 5.2943 | 5.2943 | 0.0 | 96.61 Neigh | 0.023346 | 0.023346 | 0.023346 | 0.0 | 0.43 Comm | 0.041149 | 0.041149 | 0.041149 | 0.0 | 0.75 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.02 Other | | 0.1202 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 265004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265004 -9.9743857 -9.9743857 10.153431 -2.1723381 0.76118571 31.871445 -9.9743857 0 265100 -9.9748108 -9.9748108 -0.021966398 -0.14418601 0.24034378 -0.16205697 -9.9748108 0 265200 -9.9748119 -9.9748119 0.15878069 0.073284084 0.29052702 0.11253097 -9.9748119 0 265300 -9.9748126 -9.9748126 0.10987599 0.028215204 0.13274394 0.16866882 -9.9748126 0 265400 -9.9748135 -9.9748135 -0.00070640571 -0.012077759 -0.018323953 0.028282495 -9.9748135 0 265500 -9.9748136 -9.9748136 0.00067247565 -0.0091915314 0.016986132 -0.0057771733 -9.9748136 0 265600 -9.9748136 -9.9748136 0.0089715714 -0.00013211374 0.0027358615 0.024310967 -9.9748136 0 265700 -9.9748136 -9.9748136 0.00024009222 0.0034219059 -0.0024675191 -0.00023411015 -9.9748136 0 265800 -9.9748136 -9.9748136 2.7353653e-05 1.3232631e-05 1.8469012e-05 5.0359315e-05 -9.9748136 0 265900 -9.9748136 -9.9748136 -3.4317107e-05 -2.9172498e-05 -2.3582568e-05 -5.0196254e-05 -9.9748136 0 266000 -9.9748136 -9.9748136 5.2008351e-08 8.109675e-08 8.8283051e-08 -1.3354748e-08 -9.9748136 0 266100 -9.9748136 -9.9748136 5.3131759e-10 -1.3473669e-10 -1.1023024e-10 1.8389197e-09 -9.9748136 0 266137 -9.9748136 -9.9748136 -3.0760854e-11 6.1102966e-11 1.5312642e-11 -1.6869817e-10 -9.9748136 0 Loop time of 7.9851 on 1 procs for 1133 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97438569431 -9.97481356689 -9.97481356689 Force two-norm initial, final = 0.0857416 5.4136e-13 Force max component initial, final = 0.0837539 4.43313e-13 Final line search alpha, max atom move = 1 4.43313e-13 Iterations, force evaluations = 1133 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7332 | 7.7332 | 7.7332 | 0.0 | 96.85 Neigh | 0.015711 | 0.015711 | 0.015711 | 0.0 | 0.20 Comm | 0.059165 | 0.059165 | 0.059165 | 0.0 | 0.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.02 Other | | 0.1755 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 266137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266137 -9.9707233 -9.9707233 8.2311183 -2.1964132 0.56771102 26.322057 -9.9707233 0 266200 -9.9710143 -9.9710143 0.054807877 0.20850785 -0.11048017 0.066395946 -9.9710143 0 266300 -9.9710181 -9.9710181 0.02355313 0.062762277 0.0097877208 -0.0018906073 -9.9710181 0 266400 -9.9710183 -9.9710183 -0.033198605 -0.0069483594 -0.043171535 -0.04947592 -9.9710183 0 266500 -9.9710183 -9.9710183 0.00092128029 0.00098070411 0.0010043501 0.00077878664 -9.9710183 0 266515 -9.9710183 -9.9710183 2.5161581e-07 6.1639936e-05 -5.5820695e-05 -5.0643935e-06 -9.9710183 0 Loop time of 2.6322 on 1 procs for 378 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97072328078 -9.97101830802 -9.97101830802 Force two-norm initial, final = 0.0708901 6.63032e-07 Force max component initial, final = 0.0691997 1.62112e-07 Final line search alpha, max atom move = 0.5 8.10562e-08 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.544 | 2.544 | 2.544 | 0.0 | 96.65 Neigh | 0.011004 | 0.011004 | 0.011004 | 0.0 | 0.42 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Other | | 0.05714 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266515 -9.9678323 -9.9678323 6.6151781 -1.6756014 0.61934654 20.901789 -9.9678323 0 266600 -9.9680188 -9.9680188 0.10664489 0.11773767 0.33119791 -0.1290009 -9.9680188 0 266700 -9.9680196 -9.9680196 0.097546798 0.22338759 0.17779836 -0.10854555 -9.9680196 0 266800 -9.9680199 -9.9680199 0.01506504 0.20152777 -0.17173521 0.015402556 -9.9680199 0 266900 -9.9680202 -9.9680202 0.045095248 0.14170141 0.11881841 -0.12523407 -9.9680202 0 267000 -9.9680203 -9.9680203 -0.0023605228 -0.0021011797 0.0032153945 -0.0081957832 -9.9680203 0 267100 -9.9680203 -9.9680203 -0.00036563478 -0.00014136299 -7.6929838e-05 -0.00087861151 -9.9680203 0 267118 -9.9680203 -9.9680203 -0.00091577897 -0.00084987978 -0.0010195165 -0.00087794065 -9.9680203 0 Loop time of 4.02369 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96783231674 -9.96802028929 -9.96802028929 Force two-norm initial, final = 0.0562863 4.31402e-06 Force max component initial, final = 0.0549693 2.68191e-06 Final line search alpha, max atom move = 1 2.68191e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8951 | 3.8951 | 3.8951 | 0.0 | 96.81 Neigh | 0.0089962 | 0.0089962 | 0.0089962 | 0.0 | 0.22 Comm | 0.030224 | 0.030224 | 0.030224 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.02 Other | | 0.0885 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 267118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267118 -9.965686 -9.965686 4.678319 -1.5946111 0.30666117 15.322907 -9.965686 0 267200 -9.9657896 -9.9657896 0.080655937 0.016048071 0.49917493 -0.27325519 -9.9657896 0 267300 -9.96579 -9.96579 -0.011488377 0.022563194 -0.015813307 -0.041215019 -9.96579 0 267400 -9.96579 -9.96579 -0.056360099 -0.027687906 -0.052623001 -0.08876939 -9.96579 0 267500 -9.9657901 -9.9657901 0.01373702 0.0029410609 0.027198766 0.011071234 -9.9657901 0 267600 -9.9657901 -9.9657901 0.0034462841 0.012985393 -0.0022254054 -0.000421135 -9.9657901 0 267700 -9.9657901 -9.9657901 0.0069904109 0.013366653 -0.0098666389 0.017471218 -9.9657901 0 267800 -9.9657901 -9.9657901 0.0001423984 -0.0021903766 0.0022226497 0.00039492204 -9.9657901 0 267900 -9.9657901 -9.9657901 0.00011497572 5.3912063e-05 0.00016367946 0.00012733563 -9.9657901 0 268000 -9.9657901 -9.9657901 1.0197538e-06 -2.331942e-06 4.2173978e-06 1.1738058e-06 -9.9657901 0 268100 -9.9657901 -9.9657901 6.7337639e-10 1.4288253e-09 -5.1657093e-10 1.1078748e-09 -9.9657901 0 268200 -9.9657901 -9.9657901 4.7687249e-10 3.7093158e-10 6.3215764e-10 4.2752823e-10 -9.9657901 0 268207 -9.9657901 -9.9657901 -9.118225e-13 -2.4665603e-10 5.2853109e-11 1.9106745e-10 -9.9657901 0 Loop time of 7.53553 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96568596427 -9.96579006853 -9.96579006853 Force two-norm initial, final = 0.0413579 8.92182e-13 Force max component initial, final = 0.0403091 6.49017e-13 Final line search alpha, max atom move = 1 6.49017e-13 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3048 | 7.3048 | 7.3048 | 0.0 | 96.94 Neigh | 0.0062587 | 0.0062587 | 0.0062587 | 0.0 | 0.08 Comm | 0.055548 | 0.055548 | 0.055548 | 0.0 | 0.74 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.02 Other | | 0.1673 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 268207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268207 -9.9642569 -9.9642569 3.3327351 -0.7835564 0.32205111 10.459711 -9.9642569 0 268300 -9.9643045 -9.9643045 -0.0029643814 0.0014126701 0.027232548 -0.037538362 -9.9643045 0 268400 -9.9643045 -9.9643045 -0.00016848579 0.0062950326 0.0026498946 -0.0094503845 -9.9643045 0 268500 -9.9643045 -9.9643045 0.0015834213 -0.019473738 0.023568107 0.00065589492 -9.9643045 0 268600 -9.9643045 -9.9643045 -0.0019511166 -0.00064108628 -0.0034734962 -0.0017387672 -9.9643045 0 268700 -9.9643045 -9.9643045 -0.0002082002 0.00031742121 -0.00078270084 -0.00015932096 -9.9643045 0 268800 -9.9643045 -9.9643045 1.9373465e-05 0.00025395366 -0.00023773879 4.1905528e-05 -9.9643045 0 268900 -9.9643045 -9.9643045 0.00011888012 0.00024361948 -7.0008744e-05 0.00018302963 -9.9643045 0 268917 -9.9643045 -9.9643045 2.8334615e-06 2.7680255e-07 1.2208717e-06 7.0027103e-06 -9.9643045 0 Loop time of 4.94568 on 1 procs for 710 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 = -9.96425686602 -9.96430451188 -9.96430451188 Force two-norm initial, final = 0.0281448 2.10823e-07 Force max component initial, final = 0.0275217 5.18587e-08 Final line search alpha, max atom move = 0.5 2.59293e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7922 | 4.7922 | 4.7922 | 0.0 | 96.90 Neigh | 0.0070174 | 0.0070174 | 0.0070174 | 0.0 | 0.14 Comm | 0.036571 | 0.036571 | 0.036571 | 0.0 | 0.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.1089 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 268917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268917 -9.9635328 -9.9635328 1.5963921 -0.60038719 0.13857313 5.2509904 -9.9635328 0 269000 -9.9635452 -9.9635452 -0.034299848 -0.037287491 -0.10019442 0.034582368 -9.9635452 0 269100 -9.9635453 -9.9635453 -0.0067867434 -0.025660106 0.013440081 -0.0081402049 -9.9635453 0 269200 -9.9635453 -9.9635453 -8.0315988e-05 -8.3643727e-06 -0.00020183082 -3.0752773e-05 -9.9635453 0 269278 -9.9635453 -9.9635453 1.5511966e-06 1.469613e-06 1.089795e-06 2.0941817e-06 -9.9635453 0 Loop time of 2.48538 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96353282076 -9.96354526668 -9.96354526668 Force two-norm initial, final = 0.0141853 3.99622e-08 Force max component initial, final = 0.0138185 9.14793e-09 Final line search alpha, max atom move = 0.5 4.57396e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4075 | 2.4075 | 2.4075 | 0.0 | 96.87 Neigh | 0.0040939 | 0.0040939 | 0.0040939 | 0.0 | 0.16 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Other | | 0.05486 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269278 -9.9634952 -9.9634952 0.17781464 0.100851 0.013197237 0.41939568 -9.9634952 0 269300 -9.9634953 -9.9634953 -0.0090669619 -0.0070247161 -0.010411665 -0.0097645043 -9.9634953 0 269400 -9.9634953 -9.9634953 -0.007341402 -0.005928458 -0.0032654848 -0.012830263 -9.9634953 0 269500 -9.9634953 -9.9634953 -0.00078002218 0.0004140523 -0.0021543608 -0.00059975808 -9.9634953 0 269600 -9.9634953 -9.9634953 0.00036165587 -0.00083444928 0.0011818708 0.00073754613 -9.9634953 0 269700 -9.9634953 -9.9634953 0.00037665798 0.00042931129 0.00019146317 0.00050919949 -9.9634953 0 269729 -9.9634953 -9.9634953 2.1395375e-05 -5.3282195e-05 0.00018308448 -6.5616156e-05 -9.9634953 0 Loop time of 3.04729 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96349520102 -9.96349527524 -9.96349527524 Force two-norm initial, final = 0.00115409 5.48791e-07 Force max component initial, final = 0.00110377 4.81846e-07 Final line search alpha, max atom move = 1 4.81846e-07 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9571 | 2.9571 | 2.9571 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 0.74 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.02 Other | | 0.06715 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 269729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269729 -9.9641452 -9.9641452 -1.3620008 0.46619624 -0.076801949 -4.4753967 -9.9641452 0 269800 -9.9641535 -9.9641535 -0.1456222 -0.10256204 -0.2785032 -0.055801352 -9.9641535 0 269900 -9.9641541 -9.9641541 -0.082979257 -0.048173548 -0.16259818 -0.038166037 -9.9641541 0 270000 -9.9641542 -9.9641542 -0.0060484656 0.012355105 -0.036829987 0.0063294855 -9.9641542 0 270100 -9.9641542 -9.9641542 0.019139406 0.019000271 -0.012262948 0.050680894 -9.9641542 0 270200 -9.9641542 -9.9641542 -0.00055820448 0.00011256948 -0.00058194043 -0.0012052425 -9.9641542 0 270300 -9.9641542 -9.9641542 -1.2095172e-05 -6.4184681e-05 2.200203e-05 5.8971366e-06 -9.9641542 0 270400 -9.9641542 -9.9641542 5.1645467e-06 9.5291239e-06 8.8390508e-07 5.080611e-06 -9.9641542 0 270459 -9.9641542 -9.9641542 -8.4524092e-07 -1.0326611e-06 -1.3838412e-06 -1.1922044e-07 -9.9641542 0 Loop time of 4.91727 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 = -9.96414520084 -9.96415424949 -9.96415424949 Force two-norm initial, final = 0.0120644 4.56246e-09 Force max component initial, final = 0.0117784 3.64181e-09 Final line search alpha, max atom move = 1 3.64181e-09 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7692 | 4.7692 | 4.7692 | 0.0 | 96.99 Neigh | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.04 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 0.74 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.02 Other | | 0.1088 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 270459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270459 -9.9654932 -9.9654932 -2.8430785 0.74265017 -0.24204122 -9.0298443 -9.9654932 0 270500 -9.9655289 -9.9655289 -0.85214679 -0.23889989 -0.42671084 -1.8908296 -9.9655289 0 270600 -9.9655315 -9.9655315 0.041449561 0.18664943 -0.2295574 0.16725665 -9.9655315 0 270700 -9.9655318 -9.9655318 0.012499248 0.015629406 0.063093985 -0.041225647 -9.9655318 0 270800 -9.965532 -9.965532 -0.030062847 -0.10476094 0.0081799057 0.0063924957 -9.965532 0 270900 -9.965532 -9.965532 0.018837777 0.0070342386 0.030176634 0.01930246 -9.965532 0 271000 -9.965532 -9.965532 0.001561317 0.00071371562 0.0081158453 -0.0041456098 -9.965532 0 271100 -9.965532 -9.965532 9.252481e-05 0.0027706217 -0.00027418902 -0.0022188582 -9.965532 0 271200 -9.965532 -9.965532 -0.00034476868 -0.00076235757 4.2228387e-05 -0.00031417686 -9.965532 0 271300 -9.965532 -9.965532 7.8566706e-06 1.7453671e-05 -6.0036055e-07 6.7167009e-06 -9.965532 0 271400 -9.965532 -9.965532 -9.3611398e-09 -1.4644197e-08 -5.4981023e-09 -7.9411206e-09 -9.965532 0 271462 -9.965532 -9.965532 -1.0133233e-10 -3.3301497e-11 -1.5927101e-10 -1.1142448e-10 -9.965532 0 Loop time of 6.90064 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96549323456 -9.96553202717 -9.96553202717 Force two-norm initial, final = 0.0243193 6.61341e-13 Force max component initial, final = 0.0237634 4.19093e-13 Final line search alpha, max atom move = 1 4.19093e-13 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6898 | 6.6898 | 6.6898 | 0.0 | 96.95 Neigh | 0.0059373 | 0.0059373 | 0.0059373 | 0.0 | 0.09 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 0.74 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.02 Other | | 0.1523 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 271462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271462 -9.967552 -9.967552 -4.2388698 1.2001382 -0.35068989 -13.566058 -9.967552 0 271500 -9.9676375 -9.9676375 0.020917351 -0.026161625 0.024449045 0.064464634 -9.9676375 0 271600 -9.9676414 -9.9676414 0.045668685 0.010508194 0.068185159 0.058312703 -9.9676414 0 271700 -9.9676414 -9.9676414 -9.7475386e-05 -0.0011341122 0.001549936 -0.00070824992 -9.9676414 0 271800 -9.9676414 -9.9676414 -0.00012847849 2.8012951e-06 -0.00019752763 -0.00019070913 -9.9676414 0 271817 -9.9676414 -9.9676414 -4.6095985e-08 -9.9569248e-08 -2.0241397e-07 1.6369526e-07 -9.9676414 0 Loop time of 2.36853 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 = -9.96755203031 -9.96764140477 -9.96764140477 Force two-norm initial, final = 0.0365541 4.98736e-08 Force max component initial, final = 0.0356962 1.2456e-08 Final line search alpha, max atom move = 0.5 6.22802e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2904 | 2.2904 | 2.2904 | 0.0 | 96.70 Neigh | 0.0069511 | 0.0069511 | 0.0069511 | 0.0 | 0.29 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.77 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.02 Other | | 0.05254 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 271817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271817 -9.9703493 -9.9703493 -5.5941177 1.5219682 -0.42749169 -17.87683 -9.9703493 0 271900 -9.9705077 -9.9705077 -0.14140346 -0.025208154 -0.059808675 -0.33919354 -9.9705077 0 272000 -9.9705095 -9.9705095 0.098042335 0.034549119 0.041568118 0.21800977 -9.9705095 0 272100 -9.9705098 -9.9705098 0.0096484565 0.053363646 0.053719265 -0.078137542 -9.9705098 0 272200 -9.9705099 -9.9705099 -0.0077176804 -0.0069131829 -0.0072940444 -0.0089458138 -9.9705099 0 272300 -9.9705099 -9.9705099 0.00028941772 0.0003382001 0.00061577294 -8.5719868e-05 -9.9705099 0 272400 -9.9705099 -9.9705099 -6.6118132e-05 -1.5624319e-05 -2.5024096e-05 -0.00015770598 -9.9705099 0 272412 -9.9705099 -9.9705099 0.00010476982 6.2009413e-05 0.00015927299 9.3027056e-05 -9.9705099 0 Loop time of 4.17929 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97034930576 -9.97050986794 -9.97050986794 Force two-norm initial, final = 0.0481672 5.1576e-07 Force max component initial, final = 0.0470294 4.18902e-07 Final line search alpha, max atom move = 1 4.18902e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0383 | 4.0383 | 4.0383 | 0.0 | 96.63 Neigh | 0.016218 | 0.016218 | 0.016218 | 0.0 | 0.39 Comm | 0.031295 | 0.031295 | 0.031295 | 0.0 | 0.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.02 Other | | 0.09271 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 272412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272412 -9.9739203 -9.9739203 -6.9760812 1.7933913 -0.50799881 -22.213636 -9.9739203 0 272500 -9.9741718 -9.9741718 0.050607696 0.016222601 0.2914466 -0.15584611 -9.9741718 0 272600 -9.9741724 -9.9741724 -0.0065339381 -0.012797306 0.01696666 -0.023771168 -9.9741724 0 272700 -9.9741724 -9.9741724 -0.011516876 -0.0059650366 -0.021398177 -0.0071874153 -9.9741724 0 272800 -9.9741724 -9.9741724 9.0998123e-05 0.00049325129 0.0014715274 -0.0016917843 -9.9741724 0 272844 -9.9741724 -9.9741724 -2.6502991e-05 -1.4113824e-05 5.5878225e-05 -0.00012127337 -9.9741724 0 Loop time of 2.88572 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97392033593 -9.97417242503 -9.97417242503 Force two-norm initial, final = 0.0598259 5.82121e-07 Force max component initial, final = 0.0584223 3.18952e-07 Final line search alpha, max atom move = 1 3.18952e-07 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7811 | 2.7811 | 2.7811 | 0.0 | 96.38 Neigh | 0.018266 | 0.018266 | 0.018266 | 0.0 | 0.63 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.02 Other | | 0.0634 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272844 -9.9782856 -9.9782856 -8.4584214 1.7737395 -0.6337899 -26.515214 -9.9782856 0 272900 -9.9786339 -9.9786339 0.18119136 0.065921887 0.22956184 0.24809035 -9.9786339 0 273000 -9.9786405 -9.9786405 0.26149787 0.17189445 0.3063993 0.30619987 -9.9786405 0 273100 -9.9786428 -9.9786428 0.33002224 0.49959834 0.3455551 0.14491327 -9.9786428 0 273200 -9.9786463 -9.9786463 0.33543659 0.46236379 -0.089144262 0.63309024 -9.9786463 0 273300 -9.9786501 -9.9786501 0.096482054 0.10161355 -0.022828449 0.21066106 -9.9786501 0 273400 -9.9786501 -9.9786501 -0.0047654356 0.013489526 0.0038274424 -0.031613275 -9.9786501 0 273500 -9.9786501 -9.9786501 -0.00069210917 -0.00024696967 -0.0017706653 -5.8692509e-05 -9.9786501 0 273600 -9.9786501 -9.9786501 -0.00079241489 -0.00080084337 -0.00082017835 -0.00075622295 -9.9786501 0 273700 -9.9786501 -9.9786501 -0.0022317977 -0.0036885266 -0.0035867758 0.00057990914 -9.9786501 0 273800 -9.9786501 -9.9786501 -6.1060311e-05 -0.00027336666 -0.00029484419 0.00038502992 -9.9786501 0 273900 -9.9786501 -9.9786501 -9.1892693e-06 -3.6208805e-05 1.6132427e-05 -7.4914306e-06 -9.9786501 0 273979 -9.9786501 -9.9786501 2.8702896e-05 4.8863307e-05 -1.3476746e-05 5.0722125e-05 -9.9786501 0 Loop time of 7.8488 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97828563416 -9.97865010787 -9.97865010787 Force two-norm initial, final = 0.0713267 1.9103e-07 Force max component initial, final = 0.0697119 1.33355e-07 Final line search alpha, max atom move = 1 1.33355e-07 Iterations, force evaluations = 1135 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5939 | 7.5939 | 7.5939 | 0.0 | 96.75 Neigh | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.28 Comm | 0.058713 | 0.058713 | 0.058713 | 0.0 | 0.75 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.02 Other | | 0.173 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 273979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273979 -9.9834617 -9.9834617 -9.7911617 1.6832857 -0.67323554 -30.383535 -9.9834617 0 274000 -9.9838855 -9.9838855 -0.48812132 -0.64582358 -0.32864028 -0.4899001 -9.9838855 0 274100 -9.983951 -9.983951 0.3330632 0.32564871 0.28341788 0.39012302 -9.983951 0 274200 -9.9839512 -9.9839512 0.015089551 0.018824223 0.062044599 -0.035600169 -9.9839512 0 274300 -9.9839513 -9.9839513 0.0041706154 0.0030692632 -0.0012835793 0.010726162 -9.9839513 0 274400 -9.9839513 -9.9839513 -0.0011735177 -0.0012905495 -0.0031200999 0.00089009636 -9.9839513 0 274500 -9.9839513 -9.9839513 -0.0029853334 0.0025839208 -0.0065782948 -0.0049616262 -9.9839513 0 274600 -9.9839513 -9.9839513 -0.00094460542 -0.00030753855 -0.0014628337 -0.001063444 -9.9839513 0 274690 -9.9839513 -9.9839513 -2.4744202e-05 -0.00014118541 -0.00013615035 0.00020310315 -9.9839513 0 Loop time of 5.00123 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 = -9.98346172201 -9.98395131111 -9.98395131111 Force two-norm initial, final = 0.0816752 9.47432e-07 Force max component initial, final = 0.0798494 5.33773e-07 Final line search alpha, max atom move = 0.5 2.66886e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8247 | 4.8247 | 4.8247 | 0.0 | 96.47 Neigh | 0.027844 | 0.027844 | 0.027844 | 0.0 | 0.56 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.1097 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 274690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274690 -9.989419 -9.989419 -11.027405 1.3376447 -0.69554626 -33.724313 -9.989419 0 274700 -9.9898916 -9.9898916 2.7472401 5.557296 6.0731774 -3.388753 -9.9898916 0 274800 -9.9900362 -9.9900362 -0.10210088 -0.21534444 0.01689032 -0.10784852 -9.9900362 0 274900 -9.9900368 -9.9900368 -0.02518632 -0.047580447 0.05136659 -0.079345104 -9.9900368 0 275000 -9.990037 -9.990037 0.0071367819 0.10211915 -0.0039226136 -0.076786187 -9.990037 0 275100 -9.9900372 -9.9900372 -0.0048633591 -0.003495514 -0.0030874034 -0.00800716 -9.9900372 0 275200 -9.9900372 -9.9900372 -0.018213824 -0.017405448 -0.017716049 -0.019519975 -9.9900372 0 275300 -9.9900372 -9.9900372 -5.4066766e-05 -6.3845485e-05 -6.5295117e-05 -3.3059696e-05 -9.9900372 0 275400 -9.9900372 -9.9900372 9.2757923e-09 7.2235355e-07 6.7865234e-07 -1.3731785e-06 -9.9900372 0 275403 -9.9900372 -9.9900372 1.7033004e-08 -2.2985043e-07 -2.3889662e-07 5.1984606e-07 -9.9900372 0 Loop time of 4.90456 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 = -9.98941896434 -9.99003716722 -9.99003716722 Force two-norm initial, final = 0.0905909 2.97137e-09 Force max component initial, final = 0.0885879 1.36558e-09 Final line search alpha, max atom move = 0.5 6.82789e-10 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7177 | 4.7177 | 4.7177 | 0.0 | 96.19 Neigh | 0.040141 | 0.040141 | 0.040141 | 0.0 | 0.82 Comm | 0.038441 | 0.038441 | 0.038441 | 0.0 | 0.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.1074 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 275403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275403 -9.9960543 -9.9960543 -12.073814 0.83644091 -0.53967293 -36.518211 -9.9960543 0 275500 -9.9967486 -9.9967486 -0.036965178 1.2428101 -0.36397339 -0.98973223 -9.9967486 0 275600 -9.9967742 -9.9967742 -0.29308167 -0.52089492 0.93359488 -1.291945 -9.9967742 0 275700 -9.9967803 -9.9967803 0.41518429 0.43292749 0.61536608 0.19725931 -9.9967803 0 275800 -9.9967838 -9.9967838 0.033469907 0.17385488 -0.17588704 0.10244187 -9.9967838 0 275900 -9.9967841 -9.9967841 -0.012646231 -0.0052503725 -0.024412359 -0.0082759604 -9.9967841 0 276000 -9.9967841 -9.9967841 -0.027547933 0.015772005 -0.048360274 -0.050055531 -9.9967841 0 276100 -9.9967841 -9.9967841 0.0026860072 0.0023419657 0.0065006712 -0.00078461525 -9.9967841 0 276144 -9.9967841 -9.9967841 -9.007156e-07 -8.0111685e-05 9.1606063e-05 -1.4196524e-05 -9.9967841 0 Loop time of 5.18806 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 = -9.99605430815 -9.99678410981 -9.99678410981 Force two-norm initial, final = 0.0980021 5.57594e-07 Force max component initial, final = 0.0958774 2.40391e-07 Final line search alpha, max atom move = 0.5 1.20196e-07 Iterations, force evaluations = 741 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.995 | 4.995 | 4.995 | 0.0 | 96.28 Neigh | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.73 Comm | 0.040202 | 0.040202 | 0.040202 | 0.0 | 0.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.1137 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276144 -10.003126 -10.003126 -12.359188 0.0033261861 -0.036121954 -37.044768 -10.003126 0 276200 -10.003879 -10.003879 -0.67184636 -1.9271404 -1.2598934 1.1714947 -10.003879 0 276300 -10.003903 -10.003903 -0.094178596 0.12399687 0.10245876 -0.50899141 -10.003903 0 276400 -10.003904 -10.003904 -0.085266885 0.068779658 -0.083255124 -0.24132519 -10.003904 0 276500 -10.003904 -10.003904 -0.011857141 -0.19616708 -0.079522103 0.24011776 -10.003904 0 276600 -10.003904 -10.003904 0.00033112104 -0.003358409 0.00093006542 0.0034217067 -10.003904 0 276700 -10.003904 -10.003904 0.0012209373 0.00019122857 0.0015560904 0.001915493 -10.003904 0 276770 -10.003904 -10.003904 5.5691063e-05 3.7996725e-05 3.3273487e-05 9.5802976e-05 -10.003904 0 Loop time of 4.41775 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0031256568 -10.0039040962 -10.0039040962 Force two-norm initial, final = 0.099428 3.54132e-07 Force max component initial, final = 0.0972065 2.51407e-07 Final line search alpha, max atom move = 1 2.51407e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2604 | 4.2604 | 4.2604 | 0.0 | 96.44 Neigh | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.60 Comm | 0.033691 | 0.033691 | 0.033691 | 0.0 | 0.76 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.0963 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276770 -10.010148 -10.010148 -11.928728 -1.1811626 0.65689449 -35.261915 -10.010148 0 276800 -10.010814 -10.010814 -1.0782577 -0.67999058 -1.1995933 -1.3551891 -10.010814 0 276900 -10.010864 -10.010864 -0.066117956 -0.25136697 0.094283668 -0.04127057 -10.010864 0 277000 -10.010867 -10.010867 -0.016429565 -0.018993222 0.011457102 -0.041752574 -10.010867 0 277100 -10.010867 -10.010867 -0.0016152736 -0.0039631487 0.0011231062 -0.0020057781 -10.010867 0 277200 -10.010867 -10.010867 0.00076368925 0.0019277795 0.00067707183 -0.00031378359 -10.010867 0 277262 -10.010867 -10.010867 -0.001087391 -0.0010215664 -0.00035023305 -0.0018903736 -10.010867 0 Loop time of 3.48019 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0101483465 -10.0108668295 -10.0108668295 Force two-norm initial, final = 0.0947443 5.83469e-06 Force max component initial, final = 0.0924774 4.95809e-06 Final line search alpha, max atom move = 1 4.95809e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3414 | 3.3414 | 3.3414 | 0.0 | 96.01 Neigh | 0.034152 | 0.034152 | 0.034152 | 0.0 | 0.98 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 0.79 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.02 Other | | 0.07643 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 277262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277262 -10.01636 -10.01636 -10.635527 -2.7875023 1.3428832 -30.461962 -10.01636 0 277300 -10.016861 -10.016861 0.63996162 -1.0826941 4.2747724 -1.2721934 -10.016861 0 277400 -10.01689 -10.01689 0.10571092 0.33147226 -0.11894157 0.10460208 -10.01689 0 277500 -10.016891 -10.016891 0.063827217 0.12908476 0.045659571 0.016737316 -10.016891 0 277600 -10.016891 -10.016891 -0.0041129472 -0.0058914192 -0.024366125 0.017918703 -10.016891 0 277700 -10.016891 -10.016891 0.00018590576 -0.0014498903 0.0013263418 0.00068126583 -10.016891 0 277800 -10.016891 -10.016891 0.0027731371 0.0031261537 0.00534071 -0.00014745241 -10.016891 0 277881 -10.016891 -10.016891 -4.9913708e-05 -6.5413937e-05 -9.4722511e-05 1.0395324e-05 -10.016891 0 Loop time of 4.43393 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0163603933 -10.0168908583 -10.0168908583 Force two-norm initial, final = 0.0821757 3.79728e-07 Force max component initial, final = 0.0798488 2.48185e-07 Final line search alpha, max atom move = 1 2.48185e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2727 | 4.2727 | 4.2727 | 0.0 | 96.36 Neigh | 0.028753 | 0.028753 | 0.028753 | 0.0 | 0.65 Comm | 0.03368 | 0.03368 | 0.03368 | 0.0 | 0.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.09789 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 277881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277881 -10.020804 -10.020804 -7.7041163 -4.4815766 2.7716023 -21.402374 -10.020804 0 277900 -10.021021 -10.021021 -0.30609002 -1.0447175 -0.65973945 0.78618687 -10.021021 0 278000 -10.021057 -10.021057 -0.0027611842 -0.067374748 0.039067096 0.0200241 -10.021057 0 278100 -10.021058 -10.021058 -0.010317759 -0.042607386 -0.025270163 0.036924272 -10.021058 0 278200 -10.021058 -10.021058 -0.0019012394 -0.012551775 -0.00050915002 0.0073572064 -10.021058 0 278300 -10.021058 -10.021058 7.1459423e-05 5.2239351e-05 0.00056945934 -0.00040732042 -10.021058 0 278400 -10.021058 -10.021058 3.3763355e-05 0.00021668282 0.00019941451 -0.00031480726 -10.021058 0 278500 -10.021058 -10.021058 4.0626155e-05 0.00023561026 3.7521543e-05 -0.00015125334 -10.021058 0 278592 -10.021058 -10.021058 -8.4469404e-08 -1.3569112e-05 -1.180462e-05 2.5120324e-05 -10.021058 0 Loop time of 4.93536 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 = -10.0208040529 -10.0210575356 -10.0210575356 Force two-norm initial, final = 0.0590711 1.12481e-07 Force max component initial, final = 0.0560775 6.58234e-08 Final line search alpha, max atom move = 0.5 3.29117e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7692 | 4.7692 | 4.7692 | 0.0 | 96.63 Neigh | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.39 Comm | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.1084 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 278592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278592 -10.022644 -10.022644 -3.0871299 -5.5608148 4.5469273 -8.2475022 -10.022644 0 278600 -10.022671 -10.022671 -0.27290151 -0.40202472 -0.11331659 -0.30336324 -10.022671 0 278700 -10.022683 -10.022683 0.0035801698 -0.0062366072 0.0022065813 0.014770535 -10.022683 0 278800 -10.022683 -10.022683 0.0029301599 0.0020071134 0.0058879845 0.0008953819 -10.022683 0 278900 -10.022683 -10.022683 0.0021343345 -9.2458725e-05 0.0037797747 0.0027156875 -10.022683 0 278947 -10.022683 -10.022683 -2.3078988e-06 -3.8259659e-06 -2.5101493e-06 -5.8758127e-07 -10.022683 0 Loop time of 2.51164 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 = -10.0226441087 -10.0226826824 -10.0226826824 Force two-norm initial, final = 0.0290657 2.26003e-07 Force max component initial, final = 0.0216035 4.21511e-08 Final line search alpha, max atom move = 0.5 2.10756e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4289 | 2.4289 | 2.4289 | 0.0 | 96.71 Neigh | 0.0083361 | 0.0083361 | 0.0083361 | 0.0 | 0.33 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.75 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Other | | 0.05517 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 278947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278947 -10.021701 -10.021701 1.59033 -6.5449948 6.0393536 5.2766313 -10.021701 0 279000 -10.021718 -10.021718 0.020672833 0.01554149 0.062577297 -0.016100288 -10.021718 0 279100 -10.021719 -10.021719 -0.0059966834 0.0021042185 -0.029674666 0.0095803971 -10.021719 0 279200 -10.021719 -10.021719 0.0014160504 0.0053058508 -0.003180488 0.0021227884 -10.021719 0 279300 -10.021719 -10.021719 -1.8357668e-05 0.027288012 -0.034493654 0.0071505689 -10.021719 0 279400 -10.021719 -10.021719 -0.0006608479 -0.00023151435 -0.00054644366 -0.0012045857 -10.021719 0 279445 -10.021719 -10.021719 -4.7131713e-05 -4.3863587e-05 -0.00012737709 2.9845535e-05 -10.021719 0 Loop time of 3.41859 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0217006675 -10.0217185742 -10.0217185742 Force two-norm initial, final = 0.0273022 5.23436e-07 Force max component initial, final = 0.0171421 3.33584e-07 Final line search alpha, max atom move = 1 3.33584e-07 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.316 | 3.316 | 3.316 | 0.0 | 97.00 Neigh | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.06 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.02 Other | | 0.07489 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 279445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279445 -10.018634 -10.018634 5.7884349 -6.4420239 6.8980085 16.90932 -10.018634 0 279500 -10.018773 -10.018773 -1.1130926 -1.1019833 -0.93774479 -1.2995496 -10.018773 0 279600 -10.018777 -10.018777 -0.14158847 -0.043345742 -0.087610164 -0.29380949 -10.018777 0 279700 -10.018777 -10.018777 0.075493949 0.079240098 0.089456588 0.057785161 -10.018777 0 279800 -10.018777 -10.018777 -0.000884137 -0.0024111361 0.0008985715 -0.0011398464 -10.018777 0 279900 -10.018777 -10.018777 -0.00011483176 0.00020550006 -0.00016545018 -0.00038454516 -10.018777 0 280000 -10.018777 -10.018777 -3.1765075e-05 3.3711912e-05 -9.518619e-05 -3.3820946e-05 -10.018777 0 280100 -10.018777 -10.018777 -4.8827212e-08 -2.8559341e-07 -3.4423559e-07 4.8334737e-07 -10.018777 0 280200 -10.018777 -10.018777 -9.3792541e-09 -1.0542851e-08 -6.642961e-10 -1.6930615e-08 -10.018777 0 280300 -10.018777 -10.018777 -1.7655976e-10 6.5383545e-10 -2.3142842e-10 -9.5208632e-10 -10.018777 0 280358 -10.018777 -10.018777 -6.8020184e-11 -7.8804661e-11 -1.8818382e-10 6.2927927e-11 -10.018777 0 Loop time of 6.28586 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.018633979 -10.0187765876 -10.0187765876 Force two-norm initial, final = 0.0516813 6.4401e-13 Force max component initial, final = 0.04429 4.92932e-13 Final line search alpha, max atom move = 1 4.92932e-13 Iterations, force evaluations = 913 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0851 | 6.0851 | 6.0851 | 0.0 | 96.81 Neigh | 0.015745 | 0.015745 | 0.015745 | 0.0 | 0.25 Comm | 0.046279 | 0.046279 | 0.046279 | 0.0 | 0.74 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.02 Other | | 0.1376 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 280358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280358 -10.01495 -10.01495 7.2895029 1.5127849 -0.13892037 20.494644 -10.01495 0 280400 -10.015147 -10.015147 0.35822148 0.18190999 -0.37333244 1.2660869 -10.015147 0 280500 -10.015154 -10.015154 0.042295349 -0.051909857 0.14351762 0.035278287 -10.015154 0 280600 -10.015155 -10.015155 0.040966049 -0.022660436 0.044107949 0.10145063 -10.015155 0 280700 -10.015155 -10.015155 0.084805256 0.06706619 -0.072166866 0.25951644 -10.015155 0 280800 -10.015155 -10.015155 0.00085993102 0.00055406568 0.0017517328 0.00027399453 -10.015155 0 280834 -10.015155 -10.015155 -1.0606144e-05 1.336717e-06 3.3276088e-05 -6.6431235e-05 -10.015155 0 Loop time of 3.30964 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0149502401 -10.0151550657 -10.0151550657 Force two-norm initial, final = 0.0551854 2.61951e-07 Force max component initial, final = 0.0536915 1.74026e-07 Final line search alpha, max atom move = 1 1.74026e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1952 | 3.1952 | 3.1952 | 0.0 | 96.54 Neigh | 0.016246 | 0.016246 | 0.016246 | 0.0 | 0.49 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 0.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.02 Other | | 0.07253 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 280834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280834 -10.010365 -10.010365 8.9406344 -5.5650827 6.111815 26.275171 -10.010365 0 280900 -10.010679 -10.010679 -0.87452936 -0.5325658 -0.96598003 -1.1250422 -10.010679 0 281000 -10.010688 -10.010688 0.38215872 0.51709023 0.24504968 0.38433624 -10.010688 0 281100 -10.01069 -10.01069 -0.1639988 -0.081138736 -0.43994748 0.029089806 -10.01069 0 281200 -10.010693 -10.010693 -0.078925533 -0.019030665 -0.10281149 -0.11493445 -10.010693 0 281300 -10.010693 -10.010693 0.022347139 0.027173052 -1.3117595e-05 0.039881483 -10.010693 0 281400 -10.010693 -10.010693 -0.0052583241 0.0013979632 0.0015839442 -0.01875688 -10.010693 0 281500 -10.010693 -10.010693 0.00048921423 -0.0090195826 0.0019651256 0.0085220997 -10.010693 0 281600 -10.010693 -10.010693 0.00040803634 0.00066100538 0.00018250412 0.00038059952 -10.010693 0 281700 -10.010693 -10.010693 1.4955301e-05 8.4978268e-06 3.4331952e-05 2.0361261e-06 -10.010693 0 281800 -10.010693 -10.010693 9.470884e-07 -1.4931717e-06 3.7499889e-06 5.8444806e-07 -10.010693 0 281891 -10.010693 -10.010693 2.3027612e-10 -1.8629454e-09 -4.1122057e-09 6.6659794e-09 -10.010693 0 Loop time of 7.08659 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 = -10.0103646463 -10.0106934412 -10.0106934412 Force two-norm initial, final = 0.0738077 2.15556e-10 Force max component initial, final = 0.0688523 5.07585e-11 Final line search alpha, max atom move = 0.5 2.53792e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8627 | 6.8627 | 6.8627 | 0.0 | 96.84 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 0.20 Comm | 0.052994 | 0.052994 | 0.052994 | 0.0 | 0.75 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.02 Other | | 0.1554 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281891 -10.005756 -10.005756 9.399136 -4.9461168 5.6321557 27.511369 -10.005756 0 281900 -10.005996 -10.005996 2.5471153 6.8647923 0.38345659 0.39309702 -10.005996 0 282000 -10.006106 -10.006106 -0.20933428 -0.17044658 -0.26661896 -0.19093729 -10.006106 0 282100 -10.006107 -10.006107 0.0032130951 -0.0019257724 0.022219676 -0.010654618 -10.006107 0 282200 -10.006107 -10.006107 -0.017661035 -0.019431477 -0.026094215 -0.0074574112 -10.006107 0 282300 -10.006107 -10.006107 -0.00052903867 -0.0010227695 0.0082918238 -0.0088561703 -10.006107 0 282400 -10.006107 -10.006107 -2.7079609e-05 -0.00032919382 0.00032371399 -7.5758994e-05 -10.006107 0 282500 -10.006107 -10.006107 -2.6513928e-06 -8.4934079e-06 -1.1928711e-06 1.7321007e-06 -10.006107 0 282597 -10.006107 -10.006107 -4.4890807e-10 9.2611804e-10 -8.7726979e-10 -1.3955725e-09 -10.006107 0 Loop time of 4.86277 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 = -10.0057562547 -10.0061068576 -10.0061068576 Force two-norm initial, final = 0.0764337 2.37825e-10 Force max component initial, final = 0.0721143 4.67001e-11 Final line search alpha, max atom move = 0.5 2.335e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6981 | 4.6981 | 4.6981 | 0.0 | 96.61 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 0.40 Comm | 0.03709 | 0.03709 | 0.03709 | 0.0 | 0.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.107 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282597 -10.001542 -10.001542 8.7880369 -4.281639 4.8384708 25.807279 -10.001542 0 282600 -10.001566 -10.001566 6.3593141 3.929608 2.2884295 12.859905 -10.001566 0 282700 -10.001847 -10.001847 -0.045724233 -0.0017979599 -0.35550033 0.22012559 -10.001847 0 282800 -10.001847 -10.001847 -0.0050618956 -0.01630437 -0.0094943343 0.010613017 -10.001847 0 282900 -10.001847 -10.001847 -0.0048634383 -0.0065381768 0.0030220586 -0.011074197 -10.001847 0 283000 -10.001847 -10.001847 -2.5785037e-05 -5.0140457e-05 -8.9971204e-05 6.2756551e-05 -10.001847 0 283100 -10.001847 -10.001847 1.1459703e-07 -1.2385035e-07 -9.1927862e-09 4.7683424e-07 -10.001847 0 283200 -10.001847 -10.001847 3.511286e-08 3.3864695e-08 1.9380139e-08 5.2093747e-08 -10.001847 0 283290 -10.001847 -10.001847 1.8176305e-09 -1.0389144e-09 -3.1758902e-09 9.6676961e-09 -10.001847 0 Loop time of 4.72518 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 = -10.0015415494 -10.0018468978 -10.0018468978 Force two-norm initial, final = 0.0713222 2.68506e-11 Force max component initial, final = 0.06767 2.53489e-11 Final line search alpha, max atom move = 1 2.53489e-11 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5665 | 4.5665 | 4.5665 | 0.0 | 96.64 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 0.40 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.75 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.1034 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 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 : 283290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283290 -9.9979562 -9.9979562 7.6371806 -3.4412917 3.9867436 22.36609 -9.9979562 0 283300 -9.9981234 -9.9981234 -5.9730322 -0.9027307 -17.22373 0.20736432 -9.9981234 0 283400 -9.9981844 -9.9981844 0.61922103 0.38840225 0.63408807 0.83517276 -9.9981844 0 283500 -9.9981849 -9.9981849 0.02682489 0.091788597 0.064219968 -0.075533895 -9.9981849 0 283600 -9.998185 -9.998185 -0.032519471 -0.028641278 -0.031585848 -0.037331285 -9.998185 0 283700 -9.998185 -9.998185 0.00015453472 0.003344862 -0.00077767584 -0.002103582 -9.998185 0 283800 -9.998185 -9.998185 0.00028303639 -0.00057529054 0.00054128333 0.00088311638 -9.998185 0 283900 -9.998185 -9.998185 -9.7499537e-07 -4.0530092e-06 3.4088325e-06 -2.2808095e-06 -9.998185 0 284000 -9.998185 -9.998185 -3.6344422e-07 -3.2675516e-07 -2.9605344e-07 -4.6752405e-07 -9.998185 0 284007 -9.998185 -9.998185 4.1096704e-10 1.2585343e-08 -1.2163625e-08 8.1118312e-10 -9.998185 0 Loop time of 4.98506 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99795622287 -9.99818499017 -9.99818499017 Force two-norm initial, final = 0.0616022 1.23859e-10 Force max component initial, final = 0.0586655 3.30226e-11 Final line search alpha, max atom move = 0.5 1.65113e-11 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8187 | 4.8187 | 4.8187 | 0.0 | 96.66 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.34 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 0.76 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.1103 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 284007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284007 -9.9951109 -9.9951109 6.042299 -2.7909567 3.0472525 17.870601 -9.9951109 0 284100 -9.9952567 -9.9952567 0.33702699 0.08958882 0.54105152 0.38044064 -9.9952567 0 284200 -9.9952579 -9.9952579 -0.10915346 -0.10678873 -0.12304788 -0.097623767 -9.9952579 0 284300 -9.995258 -9.995258 0.033738672 0.063504821 0.025814414 0.011896782 -9.995258 0 284400 -9.995258 -9.995258 0.011048332 5.5072443e-05 0.01649966 0.016590264 -9.995258 0 284500 -9.995258 -9.995258 0.00080005864 0.017635676 -0.024617303 0.0093818026 -9.995258 0 284600 -9.995258 -9.995258 -0.0036736979 -0.011539278 -0.0027346562 0.0032528408 -9.995258 0 284700 -9.995258 -9.995258 -0.0010639729 -0.0021717295 -0.00049361343 -0.00052657566 -9.995258 0 284800 -9.995258 -9.995258 -0.00011258418 -0.00034407453 0.00026887323 -0.00026255124 -9.995258 0 284900 -9.995258 -9.995258 1.0246036e-06 -3.0836348e-06 3.568006e-06 2.5894395e-06 -9.995258 0 284984 -9.995258 -9.995258 4.9686407e-07 7.8055374e-07 9.1905552e-08 6.1813293e-07 -9.995258 0 Loop time of 6.69114 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99511091772 -9.99525799386 -9.99525799386 Force two-norm initial, final = 0.0491773 2.63257e-09 Force max component initial, final = 0.0468875 2.04853e-09 Final line search alpha, max atom move = 1 2.04853e-09 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4783 | 6.4783 | 6.4783 | 0.0 | 96.82 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.21 Comm | 0.050021 | 0.050021 | 0.050021 | 0.0 | 0.75 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.02 Other | | 0.1477 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 284984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284984 -9.9930486 -9.9930486 4.4416843 -1.922985 2.2290121 13.019026 -9.9930486 0 285000 -9.9931142 -9.9931142 -2.4921386 -0.6946279 -7.0973113 0.31552335 -9.9931142 0 285100 -9.9931242 -9.9931242 0.063012804 0.31869612 -0.53216852 0.40251082 -9.9931242 0 285200 -9.9931267 -9.9931267 -0.15852914 0.017638137 -0.12195915 -0.37126641 -9.9931267 0 285300 -9.9931271 -9.9931271 0.045531262 -0.047014497 0.16115497 0.02245331 -9.9931271 0 285400 -9.9931273 -9.9931273 0.00029070986 -0.0013028692 -0.0016930322 0.003868031 -9.9931273 0 285500 -9.9931273 -9.9931273 -0.0002212211 -0.00079282046 -0.00024078857 0.00036994574 -9.9931273 0 285600 -9.9931273 -9.9931273 -0.00012514116 -0.00012007468 -0.00018163945 -7.3709346e-05 -9.9931273 0 285675 -9.9931273 -9.9931273 -5.7915029e-07 -4.1640348e-06 -7.0275994e-06 9.4541834e-06 -9.9931273 0 Loop time of 4.76687 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99304861644 -9.99312733622 -9.99312733622 Force two-norm initial, final = 0.0357837 3.40399e-08 Force max component initial, final = 0.0341663 2.48108e-08 Final line search alpha, max atom move = 1 2.48108e-08 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.618 | 4.618 | 4.618 | 0.0 | 96.88 Neigh | 0.0077958 | 0.0077958 | 0.0077958 | 0.0 | 0.16 Comm | 0.035219 | 0.035219 | 0.035219 | 0.0 | 0.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.1049 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 285675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285675 -9.9917913 -9.9917913 2.6978271 -1.2868681 1.3065761 8.0737733 -9.9917913 0 285700 -9.9918177 -9.9918177 -0.23547465 -0.38917261 -0.18843437 -0.12881697 -9.9918177 0 285800 -9.9918212 -9.9918212 -0.050228691 0.13110124 -0.16937857 -0.11240874 -9.9918212 0 285900 -9.9918214 -9.9918214 -0.011980573 -0.062951023 0.028021527 -0.0010122225 -9.9918214 0 286000 -9.9918214 -9.9918214 0.021371378 0.023558911 0.017458338 0.023096884 -9.9918214 0 286100 -9.9918214 -9.9918214 0.014338088 0.005023306 0.0065179203 0.031473036 -9.9918214 0 286200 -9.9918214 -9.9918214 0.00032060494 0.00015172613 -9.0562169e-05 0.00090065086 -9.9918214 0 286300 -9.9918214 -9.9918214 8.1262279e-07 -7.8870952e-05 -1.8521307e-05 9.9830128e-05 -9.9918214 0 286357 -9.9918214 -9.9918214 2.8603152e-05 3.3240956e-05 4.507223e-05 7.4962688e-06 -9.9918214 0 Loop time of 4.79632 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99179134238 -9.99182142733 -9.99182142733 Force two-norm initial, final = 0.0221797 1.72869e-07 Force max component initial, final = 0.021192 1.18317e-07 Final line search alpha, max atom move = 1 1.18317e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6469 | 4.6469 | 4.6469 | 0.0 | 96.88 Neigh | 0.0072114 | 0.0072114 | 0.0072114 | 0.0 | 0.15 Comm | 0.035503 | 0.035503 | 0.035503 | 0.0 | 0.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.1057 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 286357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286357 -9.9913471 -9.9913471 0.79687296 -0.60336252 0.33042202 2.6635594 -9.9913471 0 286400 -9.9913507 -9.9913507 -0.088161276 -0.071182866 -0.054285429 -0.13901553 -9.9913507 0 286500 -9.9913508 -9.9913508 0.02019182 -0.039125938 -0.0095236271 0.10922503 -9.9913508 0 286600 -9.9913508 -9.9913508 0.017831664 0.037117273 0.044032404 -0.027654685 -9.9913508 0 286700 -9.9913508 -9.9913508 -0.0079384637 -0.0087639373 -0.0076798262 -0.0073716277 -9.9913508 0 286800 -9.9913508 -9.9913508 -0.00077152989 -0.0019121223 0.00016959176 -0.00057205918 -9.9913508 0 286900 -9.9913508 -9.9913508 0.0005876959 0.00090425577 0.00045202853 0.00040680339 -9.9913508 0 287000 -9.9913508 -9.9913508 -4.7640188e-06 -4.0143984e-06 -8.2283371e-06 -2.0493209e-06 -9.9913508 0 287063 -9.9913508 -9.9913508 -1.7809639e-09 -1.3329541e-08 -7.7688837e-09 1.5755533e-08 -9.9913508 0 Loop time of 4.85759 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 = -9.99134711294 -9.99135081919 -9.99135081919 Force two-norm initial, final = 0.00739307 4.90066e-09 Force max component initial, final = 0.00699208 1.13515e-09 Final line search alpha, max atom move = 0.5 5.67573e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7112 | 4.7112 | 4.7112 | 0.0 | 96.99 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.05 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1074 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 287063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287063 -9.9917155 -9.9917155 -0.55319504 0.49864486 -0.21905028 -1.9391797 -9.9917155 0 287100 -9.9917174 -9.9917174 -0.083959255 0.09861038 -0.11833808 -0.23215006 -9.9917174 0 287200 -9.9917175 -9.9917175 0.0010244543 0.0012889939 -0.0031588933 0.0049432623 -9.9917175 0 287300 -9.9917175 -9.9917175 0.0017619356 -0.0006205678 0.0047501108 0.0011562639 -9.9917175 0 287400 -9.9917175 -9.9917175 -0.00036185699 -4.7012865e-05 -0.00057571207 -0.00046284605 -9.9917175 0 287500 -9.9917175 -9.9917175 -6.4451449e-06 -9.7646368e-06 -3.3567957e-05 2.3997159e-05 -9.9917175 0 287600 -9.9917175 -9.9917175 -8.2225413e-07 -1.4591108e-07 -3.0365787e-06 7.1572735e-07 -9.9917175 0 287700 -9.9917175 -9.9917175 -3.3920552e-06 3.9344756e-06 -7.2619176e-06 -6.8487236e-06 -9.9917175 0 287769 -9.9917175 -9.9917175 -1.9025274e-10 -5.107392e-09 1.5659069e-09 2.9707269e-09 -9.9917175 0 Loop time of 4.8567 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 = -9.99171546119 -9.99171748346 -9.99171748346 Force two-norm initial, final = 0.0054134 4.77834e-10 Force max component initial, final = 0.00509069 1.17006e-10 Final line search alpha, max atom move = 0.5 5.85032e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7127 | 4.7127 | 4.7127 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 0.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1074 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287769 -9.9928969 -9.9928969 -2.4681082 1.0354476 -1.0776082 -7.3621639 -9.9928969 0 287800 -9.9929194 -9.9929194 0.045727943 -0.25186503 0.22550281 0.16354605 -9.9929194 0 287900 -9.9929207 -9.9929207 -0.051634614 0.18241159 0.01695992 -0.35427535 -9.9929207 0 288000 -9.9929211 -9.9929211 0.054458609 0.061147232 0.0073479896 0.094880605 -9.9929211 0 288100 -9.9929213 -9.9929213 -0.0018997482 0.014521721 0.055649127 -0.075870092 -9.9929213 0 288200 -9.9929214 -9.9929214 0.0013311428 0.0032731749 -0.0078302503 0.0085505037 -9.9929214 0 288300 -9.9929214 -9.9929214 0.00036249328 0.00032731974 0.00095240541 -0.0001922453 -9.9929214 0 288400 -9.9929214 -9.9929214 1.0363737e-05 1.2546613e-05 2.2807593e-06 1.626384e-05 -9.9929214 0 288500 -9.9929214 -9.9929214 7.6466452e-09 -2.9550072e-10 1.4093379e-09 2.1826098e-08 -9.9929214 0 Loop time of 5.0564 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 = -9.99289689634 -9.99292144109 -9.99292144109 Force two-norm initial, final = 0.0200981 1.12723e-10 Force max component initial, final = 0.0193265 5.72964e-11 Final line search alpha, max atom move = 0.5 2.86482e-11 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9043 | 4.9043 | 4.9043 | 0.0 | 96.99 Neigh | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.04 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 0.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.1118 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288500 -9.9948868 -9.9948868 -3.8950743 1.7460431 -1.886414 -11.544852 -9.9948868 0 288600 -9.9949513 -9.9949513 -0.025987447 0.024871098 0.10655752 -0.20939096 -9.9949513 0 288700 -9.994953 -9.994953 0.029546278 0.086511434 -0.039387905 0.041515305 -9.994953 0 288800 -9.9949535 -9.9949535 0.066512283 0.20276858 0.069925469 -0.073157202 -9.9949535 0 288900 -9.9949538 -9.9949538 0.0088985451 0.011195216 0.003451688 0.012048731 -9.9949538 0 289000 -9.9949538 -9.9949538 -0.010302391 -0.017143886 -0.0027197692 -0.011043518 -9.9949538 0 289100 -9.9949538 -9.9949538 0.0015922675 0.0017264574 0.0010968896 0.0019534554 -9.9949538 0 289109 -9.9949538 -9.9949538 -0.00012345832 -0.00047778459 0.00053351376 -0.00042610411 -9.9949538 0 Loop time of 4.18532 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 = -9.99488680103 -9.99495384453 -9.99495384453 Force two-norm initial, final = 0.0317081 2.2397e-06 Force max component initial, final = 0.0303034 1.40018e-06 Final line search alpha, max atom move = 1 1.40018e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0516 | 4.0516 | 4.0516 | 0.0 | 96.81 Neigh | 0.010077 | 0.010077 | 0.010077 | 0.0 | 0.24 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 0.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.02 Other | | 0.09146 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289109 -9.9976568 -9.9976568 -5.4071861 2.3087309 -2.6829528 -15.847336 -9.9976568 0 289200 -9.9977814 -9.9977814 0.1402183 -0.42698251 0.56569738 0.28194003 -9.9977814 0 289300 -9.9977844 -9.9977844 0.0033624645 0.1722898 -0.16075749 -0.0014449131 -9.9977844 0 289400 -9.997785 -9.997785 0.063931449 0.24406592 -0.11091497 0.058643395 -9.997785 0 289500 -9.9977855 -9.9977855 -0.025611511 -0.013447203 -0.053735477 -0.0096518533 -9.9977855 0 289600 -9.9977856 -9.9977856 -0.029093839 -0.027026314 0.0030423832 -0.063297587 -9.9977856 0 289700 -9.9977856 -9.9977856 -0.0208321 -0.030505613 -0.011311434 -0.020679252 -9.9977856 0 289800 -9.9977856 -9.9977856 -0.0028623872 -0.0021064755 -0.011778749 0.0052980626 -9.9977856 0 289900 -9.9977856 -9.9977856 -0.00014833862 -0.00012428795 -8.690289e-05 -0.00023382501 -9.9977856 0 290000 -9.9977856 -9.9977856 3.4537169e-07 -1.2016215e-06 -8.1313574e-07 3.0508723e-06 -9.9977856 0 290018 -9.9977856 -9.9977856 7.0696701e-06 3.2399855e-06 5.2722991e-06 1.2696726e-05 -9.9977856 0 Loop time of 6.19248 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 = -9.99765682395 -9.99778559631 -9.99778559631 Force two-norm initial, final = 0.0435299 3.79345e-08 Force max component initial, final = 0.04159 3.3322e-08 Final line search alpha, max atom move = 1 3.3322e-08 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9978 | 5.9978 | 5.9978 | 0.0 | 96.86 Neigh | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.18 Comm | 0.045744 | 0.045744 | 0.045744 | 0.0 | 0.74 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.02 Other | | 0.1367 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 11 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 : 290018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290018 -10.001163 -10.001163 -6.6298727 3.0554233 -3.3913907 -19.553651 -10.001163 0 290100 -10.001362 -10.001362 -0.38799408 -0.92576425 -0.526433 0.28821502 -10.001362 0 290200 -10.001363 -10.001363 0.019461402 0.16540518 -0.13834748 0.031326503 -10.001363 0 290300 -10.001364 -10.001364 0.041894213 0.092088049 0.0061354966 0.027459094 -10.001364 0 290400 -10.001364 -10.001364 0.012811397 0.0083332496 0.02118434 0.0089166014 -10.001364 0 290500 -10.001364 -10.001364 -0.0046788191 -0.004332922 0.0028497667 -0.012553302 -10.001364 0 290600 -10.001364 -10.001364 -0.0052576819 -0.003015277 -0.0099455734 -0.0028121954 -10.001364 0 290700 -10.001364 -10.001364 5.0919053e-05 -4.515345e-05 -6.6808935e-05 0.00026471954 -10.001364 0 290724 -10.001364 -10.001364 2.7557809e-07 1.3979755e-06 -5.2497936e-07 -4.6261846e-08 -10.001364 0 Loop time of 4.95561 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 = -10.0011626559 -10.0013635703 -10.0013635703 Force two-norm initial, final = 0.0538304 2.25842e-07 Force max component initial, final = 0.0513053 4.78385e-08 Final line search alpha, max atom move = 0.5 2.39193e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7944 | 4.7944 | 4.7944 | 0.0 | 96.75 Neigh | 0.014155 | 0.014155 | 0.014155 | 0.0 | 0.29 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 0.75 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.02 Other | | 0.109 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 290724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290724 -10.005291 -10.005291 -7.6430455 3.6290137 -4.0886364 -22.469514 -10.005291 0 290800 -10.005559 -10.005559 0.38069288 0.30097045 0.62025509 0.22085309 -10.005559 0 290900 -10.005562 -10.005562 0.017974608 0.050090545 0.0095051587 -0.0056718807 -10.005562 0 291000 -10.005562 -10.005562 -0.012597498 -0.084486049 0.0076989605 0.038994595 -10.005562 0 291100 -10.005562 -10.005562 -0.016159823 -0.011965601 -0.01794769 -0.018566178 -10.005562 0 291200 -10.005562 -10.005562 3.725194e-05 -0.004577274 0.0026388483 0.0020501815 -10.005562 0 291300 -10.005562 -10.005562 0.0011085067 -0.0016905419 0.0042669699 0.00074909225 -10.005562 0 291400 -10.005562 -10.005562 -0.0046568287 -0.0073828002 -0.0026565708 -0.0039311151 -10.005562 0 291500 -10.005562 -10.005562 0.00037769709 0.00073230027 0.00043697228 -3.6181278e-05 -10.005562 0 291534 -10.005562 -10.005562 0.00044016767 0.00091624799 2.6295799e-05 0.00037795922 -10.005562 0 Loop time of 5.59906 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0052906412 -10.0055618126 -10.0055618126 Force two-norm initial, final = 0.0619935 2.70752e-06 Force max component initial, final = 0.0589396 2.40243e-06 Final line search alpha, max atom move = 1 2.40243e-06 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4101 | 5.4101 | 5.4101 | 0.0 | 96.62 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.40 Comm | 0.042076 | 0.042076 | 0.042076 | 0.0 | 0.75 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.02 Other | | 0.1231 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 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 : 291534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291534 -10.00982 -10.00982 -8.2003858 4.1926975 -4.7566711 -24.037184 -10.00982 0 291600 -10.010122 -10.010122 -0.3894126 0.5164953 -0.67700979 -1.0077233 -10.010122 0 291700 -10.010133 -10.010133 -0.13196222 -0.91359018 0.020432384 0.49727112 -10.010133 0 291800 -10.010135 -10.010135 0.12655193 0.23907551 0.087405645 0.053174644 -10.010135 0 291900 -10.010137 -10.010137 0.077996609 0.0994454 0.093912108 0.040632318 -10.010137 0 292000 -10.010137 -10.010137 -0.042152882 0.011695515 -0.0042260998 -0.13392806 -10.010137 0 292100 -10.010137 -10.010137 -0.03258003 -0.043861161 -0.043893106 -0.0099858235 -10.010137 0 292200 -10.010137 -10.010137 0.00016167457 -0.00013964558 -7.609587e-05 0.00070076516 -10.010137 0 292240 -10.010137 -10.010137 -4.4127956e-07 3.747058e-06 -7.1055073e-06 2.0346106e-06 -10.010137 0 Loop time of 5.00877 on 1 procs for 706 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 = -10.0098201999 -10.0101369283 -10.0101369283 Force two-norm initial, final = 0.0666348 2.19536e-07 Force max component initial, final = 0.0630319 5.45453e-08 Final line search alpha, max atom move = 0.5 2.72727e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8259 | 4.8259 | 4.8259 | 0.0 | 96.35 Neigh | 0.033118 | 0.033118 | 0.033118 | 0.0 | 0.66 Comm | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.77 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.1102 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 292240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292240 -10.014353 -10.014353 -8.2476108 4.5059315 -5.3136516 -23.935112 -10.014353 0 292300 -10.014651 -10.014651 0.31924347 0.38101837 0.32717239 0.24953965 -10.014651 0 292400 -10.014663 -10.014663 0.13710268 0.139131 0.16062359 0.11155345 -10.014663 0 292500 -10.014664 -10.014664 -0.078834231 0.074863817 -0.083708881 -0.22765763 -10.014664 0 292600 -10.014664 -10.014664 0.0016527124 0.015038067 -0.011545095 0.0014651648 -10.014664 0 292700 -10.014664 -10.014664 -1.3263978e-05 -3.5371603e-05 -8.1830826e-05 7.7410495e-05 -10.014664 0 292800 -10.014664 -10.014664 1.0544597e-06 -2.3144211e-05 9.1011605e-06 1.7206429e-05 -10.014664 0 292900 -10.014664 -10.014664 5.0949388e-08 3.1426915e-08 3.7446687e-08 8.3974562e-08 -10.014664 0 292951 -10.014664 -10.014664 -4.0749981e-08 -1.6234045e-08 -2.6252715e-09 -1.0339063e-07 -10.014664 0 Loop time of 4.97757 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0143533908 -10.0146638464 -10.0146638464 Force two-norm initial, final = 0.0667551 2.82016e-10 Force max component initial, final = 0.0627433 2.71045e-10 Final line search alpha, max atom move = 1 2.71045e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8067 | 4.8067 | 4.8067 | 0.0 | 96.57 Neigh | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.46 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.02 Other | | 0.1093 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 292951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292951 -10.018248 -10.018248 -6.7258223 5.0194283 -5.4561545 -19.740741 -10.018248 0 293000 -10.018461 -10.018461 -0.88809263 -0.99810875 -0.24909965 -1.4170695 -10.018461 0 293100 -10.018466 -10.018466 0.072138468 -0.16238579 0.055513635 0.32328756 -10.018466 0 293200 -10.018467 -10.018467 -0.057792202 0.044057875 -0.11496515 -0.10246933 -10.018467 0 293300 -10.018467 -10.018467 0.030290452 0.027389757 0.064208054 -0.00072645291 -10.018467 0 293400 -10.018467 -10.018467 5.6898804e-05 0.00067114359 0.00054490295 -0.0010453501 -10.018467 0 293444 -10.018467 -10.018467 4.0032829e-06 4.4745774e-06 9.822002e-06 -2.2867306e-06 -10.018467 0 Loop time of 3.51901 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182476366 -10.0184665682 -10.0184665682 Force two-norm initial, final = 0.0564555 6.09175e-08 Force max component initial, final = 0.0517314 2.57354e-08 Final line search alpha, max atom move = 1 2.57354e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3975 | 3.3975 | 3.3975 | 0.0 | 96.55 Neigh | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.48 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 0.75 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.07731 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 293444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293444 -10.020606 -10.020606 -4.1039698 5.0377174 -5.2344674 -12.115159 -10.020606 0 293500 -10.02068 -10.02068 -0.75529201 -0.51618998 -0.070654825 -1.6790312 -10.02068 0 293600 -10.020685 -10.020685 0.1135868 -0.068306375 0.42573966 -0.016672886 -10.020685 0 293700 -10.020686 -10.020686 -0.0067793751 -0.1050081 0.051579705 0.033090269 -10.020686 0 293800 -10.020686 -10.020686 -0.034273347 -0.034643584 -0.033790015 -0.034386441 -10.020686 0 293900 -10.020686 -10.020686 -0.017243229 -0.015822031 -0.014892572 -0.021015085 -10.020686 0 294000 -10.020686 -10.020686 0.0012787888 -0.0047201033 -0.0082022779 0.016758748 -10.020686 0 294100 -10.020686 -10.020686 0.00020340399 0.00017886465 0.00016115473 0.0002701926 -10.020686 0 294150 -10.020686 -10.020686 1.5032938e-07 9.1967022e-06 -9.0707364e-06 3.2502232e-07 -10.020686 0 Loop time of 4.91792 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 = -10.0206061852 -10.0206860552 -10.0206860552 Force two-norm initial, final = 0.0376618 1.96171e-07 Force max component initial, final = 0.0317401 4.78172e-08 Final line search alpha, max atom move = 0.5 2.39086e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7587 | 4.7587 | 4.7587 | 0.0 | 96.76 Neigh | 0.013611 | 0.013611 | 0.013611 | 0.0 | 0.28 Comm | 0.0368 | 0.0368 | 0.0368 | 0.0 | 0.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1078 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 294150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294150 -10.020545 -10.020545 0.45136355 5.0872406 -4.3463917 0.61324179 -10.020545 0 294200 -10.020547 -10.020547 -0.048164718 -0.049912775 -0.088638364 -0.0059430148 -10.020547 0 294300 -10.020547 -10.020547 -0.0018126074 -0.0015522167 0.0021665438 -0.0060521493 -10.020547 0 294400 -10.020547 -10.020547 0.0026811901 0.0034078748 0.0020533585 0.002582337 -10.020547 0 294500 -10.020547 -10.020547 -6.5898391e-05 -0.00042570562 -0.00020944818 0.00043745863 -10.020547 0 294522 -10.020547 -10.020547 2.2510937e-05 0.00011112299 -8.8807081e-05 4.52169e-05 -10.020547 0 Loop time of 2.56467 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 = -10.020545221 -10.0205468054 -10.0205468054 Force two-norm initial, final = 0.017603 5.54197e-07 Force max component initial, final = 0.0133259 2.91053e-07 Final line search alpha, max atom move = 0.5 1.45526e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4892 | 2.4892 | 2.4892 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 0.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.02 Other | | 0.05639 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294522 -10.01765 -10.01765 5.4932782 4.2408763 -3.0589099 15.297868 -10.01765 0 294600 -10.017767 -10.017767 -0.093979997 0.075464329 -0.31453084 -0.042873484 -10.017767 0 294700 -10.017767 -10.017767 -0.20540146 -0.22438667 -0.38788892 -0.0039287967 -10.017767 0 294800 -10.017768 -10.017768 -0.052243149 -0.06352743 -0.082900406 -0.01030161 -10.017768 0 294900 -10.017768 -10.017768 -0.012462915 -0.056867668 0.022122653 -0.0026437291 -10.017768 0 295000 -10.017768 -10.017768 -0.0025999347 -0.0030479113 -0.0027663194 -0.0019855734 -10.017768 0 295100 -10.017768 -10.017768 0.0035317981 0.0025330209 0.004452597 0.0036097765 -10.017768 0 295200 -10.017768 -10.017768 -0.00075317498 0.00018384781 0.00013149497 -0.0025748677 -10.017768 0 295300 -10.017768 -10.017768 -2.4677727e-05 -3.3716432e-05 -5.8204127e-06 -3.4496336e-05 -10.017768 0 295400 -10.017768 -10.017768 -2.4725319e-06 -3.1772439e-06 -1.5628745e-06 -2.6774772e-06 -10.017768 0 295500 -10.017768 -10.017768 -1.2021315e-07 -3.6453864e-07 -6.7549604e-08 7.1448802e-08 -10.017768 0 295598 -10.017768 -10.017768 -1.0740406e-10 -1.7060215e-10 -1.7222623e-10 2.0616186e-11 -10.017768 0 Loop time of 7.54237 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 = -10.0176500743 -10.0177677973 -10.0177677973 Force two-norm initial, final = 0.0433079 7.72511e-13 Force max component initial, final = 0.0400729 4.51266e-13 Final line search alpha, max atom move = 1 4.51266e-13 Iterations, force evaluations = 1076 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3106 | 7.3106 | 7.3106 | 0.0 | 96.93 Neigh | 0.012889 | 0.012889 | 0.012889 | 0.0 | 0.17 Comm | 0.054817 | 0.054817 | 0.054817 | 0.0 | 0.73 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.02 Other | | 0.1624 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 295598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295598 -10.012369 -10.012369 10.276251 3.0920441 -1.5549471 29.291655 -10.012369 0 295600 -10.012391 -10.012391 -0.2269541 1.3675214 1.8894856 -3.9378693 -10.012391 0 295700 -10.012768 -10.012768 0.33617069 0.82228522 0.52831347 -0.34208662 -10.012768 0 295800 -10.012771 -10.012771 0.069682753 -0.070732062 0.15171775 0.12806257 -10.012771 0 295900 -10.012772 -10.012772 0.053886122 0.12599938 -0.051223155 0.086882145 -10.012772 0 296000 -10.012772 -10.012772 -0.020915182 -0.028707151 -0.019961183 -0.014077212 -10.012772 0 296100 -10.012772 -10.012772 -0.048648387 -0.0080697771 -0.058489187 -0.079386198 -10.012772 0 296200 -10.012772 -10.012772 -0.018851904 -0.016542597 -0.0064479494 -0.033565166 -10.012772 0 296300 -10.012772 -10.012772 0.00078543538 0.0004833819 0.0005963545 0.0012765697 -10.012772 0 296400 -10.012772 -10.012772 0.0014653997 0.00099431189 0.0018863812 0.001515506 -10.012772 0 296500 -10.012772 -10.012772 -6.2461756e-06 -1.0544038e-05 2.9396151e-05 -3.7590641e-05 -10.012772 0 296600 -10.012772 -10.012772 -6.9425636e-08 -1.1782736e-08 -1.1086494e-07 -8.5629235e-08 -10.012772 0 296653 -10.012772 -10.012772 4.9281044e-09 6.2644288e-08 8.371135e-08 -1.3157132e-07 -10.012772 0 Loop time of 7.33223 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0123687482 -10.0127720011 -10.0127720011 Force two-norm initial, final = 0.0791645 5.45981e-10 Force max component initial, final = 0.0767443 3.44691e-10 Final line search alpha, max atom move = 0.5 1.72346e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0945 | 7.0945 | 7.0945 | 0.0 | 96.76 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.29 Comm | 0.054919 | 0.054919 | 0.054919 | 0.0 | 0.75 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.02 Other | | 0.1602 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 296653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296653 -10.005736 -10.005736 13.283117 1.5204719 -0.48662048 38.815499 -10.005736 0 296700 -10.006393 -10.006393 -0.069199548 -0.13474663 0.055544254 -0.12839627 -10.006393 0 296800 -10.006414 -10.006414 -0.62704845 -0.26441596 -0.97243596 -0.64429344 -10.006414 0 296900 -10.006416 -10.006416 -0.068217012 -0.039137751 -0.16969576 0.0041824759 -10.006416 0 297000 -10.006416 -10.006416 -0.053459084 0.092276417 -0.15082155 -0.10183212 -10.006416 0 297100 -10.006417 -10.006417 -0.0067463944 -0.0026679571 -0.004560735 -0.013010491 -10.006417 0 297200 -10.006417 -10.006417 -0.0048022198 -0.0024035302 -0.0049980753 -0.0070050539 -10.006417 0 297300 -10.006417 -10.006417 -0.00044878388 -0.00059148442 -0.00027492818 -0.00047993904 -10.006417 0 297370 -10.006417 -10.006417 8.4300793e-07 2.7509926e-06 1.1671764e-06 -1.3891453e-06 -10.006417 0 Loop time of 4.94755 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0057361857 -10.0064165704 -10.0064165704 Force two-norm initial, final = 0.104304 1.82696e-07 Force max component initial, final = 0.101732 3.50052e-08 Final line search alpha, max atom move = 0.5 1.75026e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7832 | 4.7832 | 4.7832 | 0.0 | 96.68 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.36 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.1083 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 297370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297370 -9.9987537 -9.9987537 14.627455 0.021860742 0.47983833 43.380667 -9.9987537 0 297400 -9.9994946 -9.9994946 0.13508807 -0.15498844 1.1304178 -0.57016518 -9.9994946 0 297500 -9.9995666 -9.9995666 0.01652777 0.055158153 -0.61973861 0.61416377 -9.9995666 0 297600 -9.9995689 -9.9995689 -0.026788044 0.15551166 0.099124705 -0.3350005 -9.9995689 0 297700 -9.9995705 -9.9995705 -0.016105461 -0.015672093 0.15697576 -0.18962005 -9.9995705 0 297800 -9.9995718 -9.9995718 0.00058236107 0.037982791 0.039626186 -0.075861893 -9.9995718 0 297900 -9.9995719 -9.9995719 -0.00087233182 0.017237957 0.023654769 -0.043509722 -9.9995719 0 298000 -9.9995719 -9.9995719 -0.00090602299 0.0085711864 0.0069681962 -0.018257452 -9.9995719 0 298100 -9.9995719 -9.9995719 0.006654204 0.0027124104 0.0076142152 0.0096359863 -9.9995719 0 298200 -9.999572 -9.999572 0.001089622 0.0010608381 0.0043138788 -0.002105851 -9.999572 0 298300 -9.999572 -9.999572 0.0007322492 0.00022802653 0.00095928756 0.0010094335 -9.999572 0 298400 -9.999572 -9.999572 4.7981526e-05 -0.00012270445 0.00016848844 9.8160583e-05 -9.999572 0 298427 -9.999572 -9.999572 -1.1844749e-07 -1.3418674e-07 1.7160522e-07 -3.9276095e-07 -9.999572 0 Loop time of 7.39146 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 = -9.99875374145 -9.99957195094 -9.99957195094 Force two-norm initial, final = 0.116464 1.00979e-07 Force max component initial, final = 0.113749 2.45411e-08 Final line search alpha, max atom move = 0.5 1.22705e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1439 | 7.1439 | 7.1439 | 0.0 | 96.65 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 0.39 Comm | 0.055186 | 0.055186 | 0.055186 | 0.0 | 0.75 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.02 Other | | 0.1623 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 298427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298427 -9.9920627 -9.9920627 14.329954 -1.4171534 0.92710891 43.479908 -9.9920627 0 298500 -9.9928631 -9.9928631 -1.1872931 -1.7656171 -2.4033804 0.60711812 -9.9928631 0 298600 -9.9928751 -9.9928751 -0.019412089 -0.019329593 -0.061788655 0.022881982 -9.9928751 0 298700 -9.9928753 -9.9928753 -0.0018715586 -0.021104638 0.00025008445 0.015239878 -9.9928753 0 298800 -9.9928753 -9.9928753 0.00374631 -0.0016008406 0.013205474 -0.00036570352 -9.9928753 0 298900 -9.9928753 -9.9928753 -0.0025622079 -0.00099968661 -0.0041479849 -0.0025389523 -9.9928753 0 299000 -9.9928753 -9.9928753 -6.9871898e-05 -0.00023462567 -0.0015300346 0.0015550446 -9.9928753 0 299100 -9.9928753 -9.9928753 3.5650974e-05 -4.3412646e-06 7.5985837e-05 3.5308348e-05 -9.9928753 0 299103 -9.9928753 -9.9928753 -4.220014e-05 -0.00018167931 8.3049054e-05 -2.7970164e-05 -9.9928753 0 Loop time of 4.6582 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 = -9.99206270976 -9.99287531574 -9.99287531574 Force two-norm initial, final = 0.116808 5.37079e-07 Force max component initial, final = 0.114068 4.76939e-07 Final line search alpha, max atom move = 1 4.76939e-07 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4923 | 4.4923 | 4.4923 | 0.0 | 96.44 Neigh | 0.027162 | 0.027162 | 0.027162 | 0.0 | 0.58 Comm | 0.035669 | 0.035669 | 0.035669 | 0.0 | 0.77 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.02 Other | | 0.102 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 299103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299103 -9.9860117 -9.9860117 13.419846 -1.8184317 1.0653006 41.012669 -9.9860117 0 299200 -9.9867085 -9.9867085 0.55367165 -0.10193792 0.13874598 1.6242069 -9.9867085 0 299300 -9.9867207 -9.9867207 0.0069492245 0.00061164684 0.0011427243 0.019093302 -9.9867207 0 299400 -9.9867208 -9.9867208 0.0014308001 -0.005676754 -0.0028539511 0.012823105 -9.9867208 0 299500 -9.9867208 -9.9867208 -0.012996409 -0.011955381 -0.014134109 -0.012899738 -9.9867208 0 299600 -9.9867208 -9.9867208 0.01191834 0.0086725277 0.0051522506 0.021930241 -9.9867208 0 299700 -9.9867208 -9.9867208 -0.001236032 0.00090721853 -0.00026449074 -0.0043508238 -9.9867208 0 299800 -9.9867208 -9.9867208 -0.00028010442 -0.00081681285 -0.0016737981 0.0016502976 -9.9867208 0 299861 -9.9867208 -9.9867208 0.001170432 0.0010103038 0.0013462223 0.0011547699 -9.9867208 0 Loop time of 5.30828 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98601167696 -9.98672084945 -9.98672084945 Force two-norm initial, final = 0.110211 5.51446e-06 Force max component initial, final = 0.107653 3.53524e-06 Final line search alpha, max atom move = 1 3.53524e-06 Iterations, force evaluations = 758 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1233 | 5.1233 | 5.1233 | 0.0 | 96.52 Neigh | 0.026655 | 0.026655 | 0.026655 | 0.0 | 0.50 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 0.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.02 Other | | 0.1169 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 299861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299861 -9.9807246 -9.9807246 11.944383 -2.0908205 1.1174321 36.806536 -9.9807246 0 299900 -9.9812602 -9.9812602 -0.32408834 -0.48514519 -0.1861932 -0.30092664 -9.9812602 0 300000 -9.981294 -9.981294 -0.16896902 -0.13960661 -0.15642896 -0.2108715 -9.981294 0 300100 -9.9812943 -9.9812943 -0.0083441362 -0.057762152 -0.051909503 0.084639247 -9.9812943 0 300200 -9.9812943 -9.9812943 0.010059202 0.010129172 0.007453616 0.012594819 -9.9812943 0 300300 -9.9812943 -9.9812943 0.004989044 0.0047852689 0.0057903816 0.0043914814 -9.9812943 0 300400 -9.9812943 -9.9812943 0.00059562834 -0.0011793789 -0.0001804362 0.0031467002 -9.9812943 0 300500 -9.9812943 -9.9812943 -0.00044691229 -0.00076964858 -0.00062972 5.8631713e-05 -9.9812943 0 300577 -9.9812943 -9.9812943 2.9604879e-05 3.3222059e-05 -2.057806e-05 7.6170638e-05 -9.9812943 0 Loop time of 4.91983 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 = -9.98072460553 -9.9812943353 -9.9812943353 Force two-norm initial, final = 0.0989685 2.77173e-07 Force max component initial, final = 0.0966612 2.00036e-07 Final line search alpha, max atom move = 0.5 1.00018e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7517 | 4.7517 | 4.7517 | 0.0 | 96.58 Neigh | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.45 Comm | 0.037211 | 0.037211 | 0.037211 | 0.0 | 0.76 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.1076 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 300577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300577 -9.9762385 -9.9762385 10.070613 -2.421251 0.98383935 31.649252 -9.9762385 0 300600 -9.9766124 -9.9766124 -0.21512221 1.2962763 -1.1906929 -0.75094998 -9.9766124 0 300700 -9.9766627 -9.9766627 -0.027082948 -0.022103137 0.036319453 -0.095465159 -9.9766627 0 300800 -9.9766631 -9.9766631 0.00093514589 -5.4613244e-05 0.0033180459 -0.00045799504 -9.9766631 0 300900 -9.9766632 -9.9766632 0.00019843808 -5.7719139e-05 0.00052411644 0.00012891695 -9.9766632 0 300935 -9.9766632 -9.9766632 4.9128275e-07 -4.5758362e-06 5.4640246e-06 5.8565992e-07 -9.9766632 0 Loop time of 2.52191 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97623853918 -9.9766631501 -9.9766631501 Force two-norm initial, final = 0.0852131 1.44378e-07 Force max component initial, final = 0.0831562 4.07984e-08 Final line search alpha, max atom move = 0.5 2.03992e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4262 | 2.4262 | 2.4262 | 0.0 | 96.21 Neigh | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.80 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 0.78 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.01 Other | | 0.0555 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 300935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300935 -9.9725507 -9.9725507 8.3062217 -2.2570229 0.91165117 26.264037 -9.9725507 0 301000 -9.9728431 -9.9728431 -1.1789562 -0.15310473 -0.50374656 -2.8800172 -9.9728431 0 301100 -9.9728456 -9.9728456 0.0050006043 0.038999124 -0.019372407 -0.0046249046 -9.9728456 0 301200 -9.9728457 -9.9728457 0.077860462 0.16159561 0.088473978 -0.016488199 -9.9728457 0 301300 -9.9728458 -9.9728458 -0.018648536 -0.027552063 -0.054682254 0.026288709 -9.9728458 0 301400 -9.9728458 -9.9728458 0.00043599052 -0.0016143123 -0.0012803166 0.0042026004 -9.9728458 0 301500 -9.9728458 -9.9728458 0.004085315 0.00085073505 0.0039956326 0.0074095775 -9.9728458 0 301600 -9.9728458 -9.9728458 0.00063217982 0.00060493022 0.00097884391 0.00031276533 -9.9728458 0 301700 -9.9728458 -9.9728458 3.1425744e-05 6.5656051e-05 -2.5473813e-05 5.4094992e-05 -9.9728458 0 301739 -9.9728458 -9.9728458 -4.8442114e-05 -0.00012014756 -1.0903332e-05 -1.4275446e-05 -9.9728458 0 Loop time of 5.47644 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97255065738 -9.97284579177 -9.97284579177 Force two-norm initial, final = 0.070773 3.25465e-07 Force max component initial, final = 0.0690354 3.15935e-07 Final line search alpha, max atom move = 1 3.15935e-07 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3052 | 5.3052 | 5.3052 | 0.0 | 96.87 Neigh | 0.010537 | 0.010537 | 0.010537 | 0.0 | 0.19 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 0.74 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.02 Other | | 0.1192 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 301739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301739 -9.9696387 -9.9696387 6.5358313 -1.8255315 0.61113068 20.821895 -9.9696387 0 301800 -9.9698224 -9.9698224 -0.083308168 -0.26984462 -0.21697452 0.23689464 -9.9698224 0 301900 -9.9698255 -9.9698255 -0.060150946 -0.27437268 -0.0095844931 0.10350434 -9.9698255 0 302000 -9.969826 -9.969826 0.16326658 0.13409342 0.12139302 0.23431331 -9.969826 0 302100 -9.9698262 -9.9698262 -0.071238452 -0.1463937 0.06034036 -0.12766201 -9.9698262 0 302200 -9.9698263 -9.9698263 8.1357235e-05 0.0025186143 0.0013276533 -0.0036021959 -9.9698263 0 302300 -9.9698263 -9.9698263 0.00019305805 0.00017602819 0.00035612967 4.7016299e-05 -9.9698263 0 302379 -9.9698263 -9.9698263 4.5813714e-06 -1.5419815e-05 1.600189e-05 1.3162039e-05 -9.9698263 0 Loop time of 4.41062 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96963873893 -9.96982625741 -9.96982625741 Force two-norm initial, final = 0.0561079 8.17403e-08 Force max component initial, final = 0.05475 4.20868e-08 Final line search alpha, max atom move = 1 4.20868e-08 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2713 | 4.2713 | 4.2713 | 0.0 | 96.84 Neigh | 0.0086758 | 0.0086758 | 0.0086758 | 0.0 | 0.20 Comm | 0.032793 | 0.032793 | 0.032793 | 0.0 | 0.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.09696 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 302379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302379 -9.9674755 -9.9674755 4.7599326 -1.5719345 0.49446158 15.357271 -9.9674755 0 302400 -9.9675685 -9.9675685 -0.65767172 -1.4273122 -0.45627235 -0.089430613 -9.9675685 0 302500 -9.9675799 -9.9675799 -0.0047371015 -0.010797368 -0.010788232 0.0073742957 -9.9675799 0 302600 -9.96758 -9.96758 0.00076345159 -0.0010660721 -0.0036150227 0.0069714495 -9.96758 0 302700 -9.96758 -9.96758 -0.012063528 -0.02573474 -0.016068348 0.0056125047 -9.96758 0 302800 -9.96758 -9.96758 -0.0088263075 -0.014901862 -0.013808014 0.0022309533 -9.96758 0 302900 -9.96758 -9.96758 -7.7691446e-07 4.4432803e-07 -5.4103473e-07 -2.2340367e-06 -9.96758 0 302967 -9.96758 -9.96758 -2.4023776e-08 -1.4467591e-07 4.3455798e-08 2.9148787e-08 -9.96758 0 Loop time of 4.12732 on 1 procs for 588 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 = -9.96747550679 -9.96757996978 -9.96757996978 Force two-norm initial, final = 0.0414526 4.57607e-10 Force max component initial, final = 0.0403925 3.80614e-10 Final line search alpha, max atom move = 0.5 1.90307e-10 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9982 | 3.9982 | 3.9982 | 0.0 | 96.87 Neigh | 0.0072215 | 0.0072215 | 0.0072215 | 0.0 | 0.17 Comm | 0.030632 | 0.030632 | 0.030632 | 0.0 | 0.74 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.02 Other | | 0.09049 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48136 ave 48136 max 48136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48136 Ave neighs/atom = 414.966 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 : 302967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302967 -9.9660359 -9.9660359 3.3099085 -0.8945186 0.38726003 10.436984 -9.9660359 0 303000 -9.9660804 -9.9660804 -0.034072242 -0.20396507 0.076843489 0.024904852 -9.9660804 0 303100 -9.9660834 -9.9660834 0.00044305325 0.0053145186 0.00071208792 -0.0046974468 -9.9660834 0 303200 -9.9660834 -9.9660834 0.00045951974 0.00012679563 0.0050026402 -0.0037508766 -9.9660834 0 303300 -9.9660834 -9.9660834 -0.00029241431 -0.00029418488 -0.00062921457 4.6156527e-05 -9.9660834 0 303400 -9.9660834 -9.9660834 4.8161666e-05 8.4072373e-05 4.165888e-05 1.8753744e-05 -9.9660834 0 303500 -9.9660834 -9.9660834 8.2427562e-07 1.6378603e-06 1.977066e-07 6.3725993e-07 -9.9660834 0 303553 -9.9660834 -9.9660834 -2.3075698e-10 2.8089164e-10 -8.9419925e-10 -7.8963339e-11 -9.9660834 0 Loop time of 3.95853 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 = -9.96603585861 -9.96608343716 -9.96608343716 Force two-norm initial, final = 0.0281124 4.73929e-12 Force max component initial, final = 0.0274571 2.35273e-12 Final line search alpha, max atom move = 1 2.35273e-12 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8352 | 3.8352 | 3.8352 | 0.0 | 96.88 Neigh | 0.0057032 | 0.0057032 | 0.0057032 | 0.0 | 0.14 Comm | 0.0296 | 0.0296 | 0.0296 | 0.0 | 0.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.02 Other | | 0.08728 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 303553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303553 -9.9653088 -9.9653088 1.59508 -0.57593236 0.13830437 5.222868 -9.9653088 0 303600 -9.965321 -9.965321 0.025417753 0.013371539 0.064877266 -0.0019955465 -9.965321 0 303700 -9.9653212 -9.9653212 0.0041305048 -0.030135065 0.028266215 0.014260364 -9.9653212 0 303800 -9.9653212 -9.9653212 -0.00015373795 -6.3872803e-05 -0.00019166164 -0.00020567942 -9.9653212 0 303900 -9.9653212 -9.9653212 0.00032774079 0.00013416051 0.00052380828 0.00032525359 -9.9653212 0 303915 -9.9653212 -9.9653212 2.7131558e-05 0.00012943011 -8.6532759e-05 3.849732e-05 -9.9653212 0 Loop time of 2.46909 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 = -9.96530883749 -9.96532118098 -9.96532118098 Force two-norm initial, final = 0.014103 4.41687e-07 Force max component initial, final = 0.0137421 3.40576e-07 Final line search alpha, max atom move = 1 3.40576e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3912 | 2.3912 | 2.3912 | 0.0 | 96.85 Neigh | 0.0040014 | 0.0040014 | 0.0040014 | 0.0 | 0.16 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 0.75 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.02 Other | | 0.05486 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303915 -9.9652774 -9.9652774 0.16399471 0.10582914 0.013847836 0.37230714 -9.9652774 0 304000 -9.9652774 -9.9652774 -0.0034834798 -0.0039155041 -0.0074693562 0.0009344209 -9.9652774 0 304100 -9.9652774 -9.9652774 -2.6283064e-05 -5.7022672e-05 -2.9093591e-05 7.267069e-06 -9.9652774 0 304200 -9.9652774 -9.9652774 -4.1889207e-07 -9.068841e-07 1.0620598e-07 -4.5599808e-07 -9.9652774 0 304280 -9.9652774 -9.9652774 6.249424e-09 1.4477003e-08 -3.0941226e-09 7.3653917e-09 -9.9652774 0 Loop time of 2.47681 on 1 procs for 365 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 = -9.96527739002 -9.96527744815 -9.96527744815 Force two-norm initial, final = 0.00103508 5.36252e-11 Force max component initial, final = 0.000979665 3.8094e-11 Final line search alpha, max atom move = 0.5 1.9047e-11 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4036 | 2.4036 | 2.4036 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 0.73 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Other | | 0.05468 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304280 -9.9659435 -9.9659435 -1.3566382 0.53354079 -0.068673706 -4.5347817 -9.9659435 0 304300 -9.9659514 -9.9659514 0.32116916 0.55563185 0.31929856 0.088577086 -9.9659514 0 304400 -9.9659525 -9.9659525 -0.076748523 0.0075838438 -0.36243402 0.1246046 -9.9659525 0 304500 -9.9659528 -9.9659528 -0.027597228 -0.094465921 -0.042029986 0.053704222 -9.9659528 0 304600 -9.9659528 -9.9659528 0.014643277 0.0055546842 0.03379966 0.0045754875 -9.9659528 0 304700 -9.9659528 -9.9659528 0.010344947 -0.00059963621 0.0076120229 0.024022455 -9.9659528 0 304800 -9.9659528 -9.9659528 -0.00020112396 0.00022939223 -7.6752239e-05 -0.00075601186 -9.9659528 0 304900 -9.9659528 -9.9659528 6.3919465e-06 1.497989e-05 -1.925445e-05 2.3450399e-05 -9.9659528 0 304975 -9.9659528 -9.9659528 9.3342012e-07 1.3202276e-06 3.1191726e-07 1.1681155e-06 -9.9659528 0 Loop time of 4.77111 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 = -9.96594351165 -9.96595282872 -9.96595282872 Force two-norm initial, final = 0.0122413 4.76717e-09 Force max component initial, final = 0.0119326 3.47374e-09 Final line search alpha, max atom move = 1 3.47374e-09 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6274 | 4.6274 | 4.6274 | 0.0 | 96.99 Neigh | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.04 Comm | 0.035255 | 0.035255 | 0.035255 | 0.0 | 0.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.02 Other | | 0.1058 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 304975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304975 -9.9673168 -9.9673168 -2.8812455 0.77268116 -0.30474945 -9.1116682 -9.9673168 0 305000 -9.9673514 -9.9673514 0.86645367 0.82241206 0.44612282 1.3308261 -9.9673514 0 305100 -9.9673555 -9.9673555 -0.052232705 0.28279522 0.1889347 -0.62842803 -9.9673555 0 305200 -9.9673563 -9.9673563 -0.034313241 -0.049234823 0.020952657 -0.074657556 -9.9673563 0 305300 -9.9673564 -9.9673564 0.029630652 0.030117916 0.084531839 -0.025757801 -9.9673564 0 305400 -9.9673564 -9.9673564 -0.0034455631 -0.0046159399 -0.003194789 -0.0025259602 -9.9673564 0 305500 -9.9673564 -9.9673564 -0.0026196025 -0.0018504867 -0.0017935193 -0.0042148016 -9.9673564 0 305600 -9.9673564 -9.9673564 -0.00023914781 -0.00023889597 -0.00010711003 -0.00037143744 -9.9673564 0 305657 -9.9673564 -9.9673564 -9.5407041e-06 -9.9513904e-06 -8.2371132e-06 -1.0433609e-05 -9.9673564 0 Loop time of 4.62327 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96731678037 -9.96735637466 -9.96735637466 Force two-norm initial, final = 0.024549 4.88438e-08 Force max component initial, final = 0.0239745 2.74526e-08 Final line search alpha, max atom move = 1 2.74526e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4791 | 4.4791 | 4.4791 | 0.0 | 96.88 Neigh | 0.0067804 | 0.0067804 | 0.0067804 | 0.0 | 0.15 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 0.75 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1019 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 305657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305657 -9.9694086 -9.9694086 -4.2852705 1.2452638 -0.44522574 -13.65585 -9.9694086 0 305700 -9.9694954 -9.9694954 0.15305095 0.29973824 0.19242982 -0.033015213 -9.9694954 0 305800 -9.9694992 -9.9694992 0.25042923 0.29908599 0.099156684 0.35304501 -9.9694992 0 305900 -9.9694993 -9.9694993 -0.050088971 -0.020621872 -0.081434192 -0.048210849 -9.9694993 0 306000 -9.9694993 -9.9694993 -0.00093963918 -0.0013910042 0.00032308362 -0.0017509969 -9.9694993 0 306100 -9.9694993 -9.9694993 -0.0007955346 0.0001931688 -0.0020238018 -0.00055597081 -9.9694993 0 306200 -9.9694993 -9.9694993 7.5547445e-06 7.0949876e-06 5.7800627e-06 9.7891832e-06 -9.9694993 0 306300 -9.9694993 -9.9694993 -2.8738077e-08 -8.4018508e-08 6.0663938e-08 -6.2859662e-08 -9.9694993 0 306377 -9.9694993 -9.9694993 2.0398548e-09 6.0261506e-09 -2.3412003e-09 2.434614e-09 -9.9694993 0 Loop time of 4.9592 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96940856397 -9.9694993488 -9.9694993488 Force two-norm initial, final = 0.036811 4.15973e-11 Force max component initial, final = 0.0359261 1.58502e-11 Final line search alpha, max atom move = 0.5 7.92508e-12 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8035 | 4.8035 | 4.8035 | 0.0 | 96.86 Neigh | 0.0083404 | 0.0083404 | 0.0083404 | 0.0 | 0.17 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.1094 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 306377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306377 -9.9722441 -9.9722441 -5.7403529 1.4794389 -0.59431014 -18.106188 -9.9722441 0 306400 -9.972388 -9.972388 -0.56347773 -0.33351629 -2.1771366 0.82021972 -9.972388 0 306500 -9.9724058 -9.9724058 0.018775095 0.1329135 0.10204369 -0.1786319 -9.9724058 0 306600 -9.9724062 -9.9724062 0.0080430055 0.049891942 0.039347199 -0.065110124 -9.9724062 0 306700 -9.9724067 -9.9724067 -0.066677153 -0.042906721 -0.051195706 -0.10592903 -9.9724067 0 306800 -9.9724071 -9.9724071 -0.0071430157 -0.00066493411 0.011264013 -0.032028125 -9.9724071 0 306900 -9.9724071 -9.9724071 0.0059811636 0.0055298769 -0.0072252484 0.019638862 -9.9724071 0 307000 -9.9724071 -9.9724071 -0.00031594636 0.000341334 1.3452889e-05 -0.001302626 -9.9724071 0 307100 -9.9724071 -9.9724071 -2.2481467e-06 -6.2741144e-06 3.2558469e-06 -3.7261727e-06 -9.9724071 0 307200 -9.9724071 -9.9724071 5.7425835e-06 7.5579477e-06 -5.08656e-06 1.4756363e-05 -9.9724071 0 307242 -9.9724071 -9.9724071 2.2876382e-07 -5.2356688e-07 4.2727517e-06 -3.0628934e-06 -9.9724071 0 Loop time of 5.80339 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 = -9.97224412149 -9.97240711247 -9.97240711247 Force two-norm initial, final = 0.0487696 1.66049e-08 Force max component initial, final = 0.0476243 1.12357e-08 Final line search alpha, max atom move = 1 1.12357e-08 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6264 | 5.6264 | 5.6264 | 0.0 | 96.95 Neigh | 0.0051639 | 0.0051639 | 0.0051639 | 0.0 | 0.09 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 0.74 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.02 Other | | 0.1275 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 307242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307242 -9.9758536 -9.9758536 -7.0190113 1.8817468 -0.67412341 -22.264657 -9.9758536 0 307300 -9.9760921 -9.9760921 -0.34683343 -1.3813296 1.1019485 -0.76111922 -9.9760921 0 307400 -9.9761057 -9.9761057 -0.41255345 -0.66487987 -0.16606812 -0.40671237 -9.9761057 0 307500 -9.9761064 -9.9761064 0.0012293988 -0.13110612 -0.061152051 0.19594637 -9.9761064 0 307600 -9.9761073 -9.9761073 0.015408386 0.025892441 0.040701573 -0.020368855 -9.9761073 0 307700 -9.9761076 -9.9761076 -0.082608657 -0.073303735 -0.1095189 -0.065003336 -9.9761076 0 307800 -9.9761076 -9.9761076 -0.02427584 -0.032492843 -0.019111831 -0.021222848 -9.9761076 0 307900 -9.9761076 -9.9761076 -0.0041788144 0.0062025569 -0.0032162877 -0.015522712 -9.9761076 0 308000 -9.9761076 -9.9761076 0.0011466532 0.00038204825 0.0025602564 0.00049765486 -9.9761076 0 308100 -9.9761076 -9.9761076 0.00069058746 -0.00015674157 0.00099985021 0.0012286538 -9.9761076 0 308200 -9.9761076 -9.9761076 5.2810949e-06 -1.452299e-05 6.2243789e-06 2.4141896e-05 -9.9761076 0 308300 -9.9761076 -9.9761076 3.0255556e-07 3.0437149e-07 3.0408359e-07 2.992116e-07 -9.9761076 0 308321 -9.9761076 -9.9761076 -8.7154596e-10 -6.7518773e-09 2.4035282e-09 1.7337112e-09 -9.9761076 0 Loop time of 7.35908 on 1 procs for 1079 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 = -9.97585362004 -9.97610757411 -9.97610757411 Force two-norm initial, final = 0.0599924 1.55718e-10 Force max component initial, final = 0.058546 2.90195e-11 Final line search alpha, max atom move = 0.5 1.45098e-11 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1245 | 7.1245 | 7.1245 | 0.0 | 96.81 Neigh | 0.01577 | 0.01577 | 0.01577 | 0.0 | 0.21 Comm | 0.054966 | 0.054966 | 0.054966 | 0.0 | 0.75 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.02 Other | | 0.1624 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 308321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308321 -9.9802547 -9.9802547 -8.4849187 1.867856 -0.82291274 -26.499699 -9.9802547 0 308400 -9.9806153 -9.9806153 -0.12770816 -0.66343489 0.85400439 -0.57369398 -9.9806153 0 308500 -9.9806193 -9.9806193 -0.075126426 -0.036483693 -0.29812159 0.109226 -9.9806193 0 308600 -9.9806195 -9.9806195 -0.035129214 -0.012926978 -0.13259527 0.040134603 -9.9806195 0 308700 -9.9806196 -9.9806196 0.068458356 0.038836591 0.074456029 0.092082449 -9.9806196 0 308800 -9.9806196 -9.9806196 0.002528151 0.0056632543 0.0068550588 -0.00493386 -9.9806196 0 308888 -9.9806196 -9.9806196 2.4199969e-05 0.00031785894 0.00082217739 -0.0010674364 -9.9806196 0 Loop time of 3.9609 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98025470702 -9.98061960857 -9.98061960857 Force two-norm initial, final = 0.0713151 3.94187e-06 Force max component initial, final = 0.0696586 2.80595e-06 Final line search alpha, max atom move = 1 2.80595e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8267 | 3.8267 | 3.8267 | 0.0 | 96.61 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 0.40 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 0.75 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.02 Other | | 0.08786 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 308888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308888 -9.9854458 -9.9854458 -9.805198 1.7621699 -0.9127751 -30.264989 -9.9854458 0 308900 -9.9858371 -9.9858371 0.33705964 -0.17715856 -1.3604984 2.5488358 -9.9858371 0 309000 -9.9859239 -9.9859239 -0.079618293 -1.127905 0.058681472 0.83036867 -9.9859239 0 309100 -9.9859293 -9.9859293 -0.16875107 -0.048934031 -0.37220678 -0.085112389 -9.9859293 0 309200 -9.985931 -9.985931 0.20534685 0.44143976 0.34455875 -0.16995797 -9.985931 0 309300 -9.9859322 -9.9859322 -0.075576522 -0.03295131 -0.16065512 -0.033123138 -9.9859322 0 309400 -9.9859322 -9.9859322 0.051833379 0.030890283 0.071106857 0.053502998 -9.9859322 0 309500 -9.9859322 -9.9859322 -0.0053280526 -0.0088840675 -0.0042045909 -0.0028954995 -9.9859322 0 309600 -9.9859322 -9.9859322 0.00052883993 0.00075766186 0.00033747765 0.00049138027 -9.9859322 0 309700 -9.9859322 -9.9859322 0.00011371701 9.2421996e-05 0.00013884923 0.00010987979 -9.9859322 0 309800 -9.9859322 -9.9859322 5.4534422e-06 5.4499312e-06 5.4822583e-06 5.4281373e-06 -9.9859322 0 309900 -9.9859322 -9.9859322 4.8525489e-07 5.7285111e-07 3.8436409e-07 4.9854946e-07 -9.9859322 0 309941 -9.9859322 -9.9859322 -9.9570169e-09 -1.6222241e-08 -3.7977217e-09 -9.8510875e-09 -9.9859322 0 Loop time of 7.25133 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98544581437 -9.98593222973 -9.98593222973 Force two-norm initial, final = 0.0813823 5.45771e-11 Force max component initial, final = 0.0795241 4.26028e-11 Final line search alpha, max atom move = 1 4.26028e-11 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0138 | 7.0138 | 7.0138 | 0.0 | 96.72 Neigh | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.30 Comm | 0.054671 | 0.054671 | 0.054671 | 0.0 | 0.75 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.02 Other | | 0.1599 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 309941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309941 -9.9913811 -9.9913811 -10.866961 1.4340336 -0.81296311 -33.221954 -9.9913811 0 310000 -9.9919714 -9.9919714 -0.2425425 -0.81710879 -0.4350692 0.5245505 -9.9919714 0 310100 -9.9919838 -9.9919838 -0.39750671 -0.42663503 -0.07765382 -0.68823127 -9.9919838 0 310200 -9.9919864 -9.9919864 0.0019648034 0.068939815 -0.026788401 -0.036257004 -9.9919864 0 310300 -9.9919868 -9.9919868 -0.025461105 -0.029878298 -0.021484411 -0.025020606 -9.9919868 0 310400 -9.9919869 -9.9919869 0.009615011 0.0029440498 -0.0039112099 0.029812193 -9.9919869 0 310500 -9.9919869 -9.9919869 0.002312265 0.0039669886 0.0034303311 -0.00046052458 -9.9919869 0 310550 -9.9919869 -9.9919869 -2.2389172e-05 -0.00041658434 -0.00022632307 0.0005757399 -9.9919869 0 Loop time of 4.22758 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99138114798 -9.99198693348 -9.99198693348 Force two-norm initial, final = 0.0892729 2.33118e-06 Force max component initial, final = 0.0872534 1.51215e-06 Final line search alpha, max atom move = 1 1.51215e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0683 | 4.0683 | 4.0683 | 0.0 | 96.23 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 0.78 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 0.78 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.02 Other | | 0.09258 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 310550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310550 -9.9979165 -9.9979165 -11.675948 1.0747593 -0.62688569 -35.475719 -9.9979165 0 310600 -9.9985906 -9.9985906 -0.40577194 1.1676502 -1.895862 -0.48910399 -9.9985906 0 310700 -9.9986122 -9.9986122 0.056436515 -0.32463324 0.37497515 0.11896763 -9.9986122 0 310800 -9.9986124 -9.9986124 0.033709761 -0.022280167 0.06071872 0.062690731 -9.9986124 0 310900 -9.9986125 -9.9986125 0.0020343995 -0.018710037 0.027544146 -0.0027309098 -9.9986125 0 311000 -9.9986125 -9.9986125 0.0010685059 -0.0017359477 0.0021972836 0.0027441818 -9.9986125 0 311100 -9.9986125 -9.9986125 0.00030707393 0.0016893547 0.00068165943 -0.0014497923 -9.9986125 0 311200 -9.9986125 -9.9986125 -0.0024684239 -0.0028713133 -0.0035649104 -0.00096904794 -9.9986125 0 311300 -9.9986125 -9.9986125 -2.5532282e-05 -3.749526e-05 -4.6372205e-05 7.2706175e-06 -9.9986125 0 311391 -9.9986125 -9.9986125 -1.1593359e-05 1.1761529e-06 2.0538939e-07 -3.6161619e-05 -9.9986125 0 Loop time of 5.90036 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99791645203 -9.99861246891 -9.99861246891 Force two-norm initial, final = 0.0952502 9.62671e-08 Force max component initial, final = 0.0931252 9.49309e-08 Final line search alpha, max atom move = 1 9.49309e-08 Iterations, force evaluations = 841 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6916 | 5.6916 | 5.6916 | 0.0 | 96.46 Neigh | 0.033234 | 0.033234 | 0.033234 | 0.0 | 0.56 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.02 Other | | 0.1295 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 311391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311391 -10.004742 -10.004742 -11.820343 0.2329019 -0.28467031 -35.409261 -10.004742 0 311400 -10.005237 -10.005237 6.0545826 -3.3882264 22.687392 -1.1354183 -10.005237 0 311500 -10.005446 -10.005446 1.5839491 1.9880733 1.726519 1.037255 -10.005446 0 311600 -10.005454 -10.005454 0.057110162 0.086107796 0.092153288 -0.0069305967 -10.005454 0 311700 -10.005454 -10.005454 0.037481196 0.040222409 0.004107332 0.068113847 -10.005454 0 311800 -10.005455 -10.005455 -0.034733487 -0.05903252 0.012710951 -0.05787889 -10.005455 0 311900 -10.005455 -10.005455 -0.0074046406 -0.0046673112 -0.010992875 -0.0065537359 -10.005455 0 312000 -10.005455 -10.005455 -0.011557779 -0.032322611 -0.0002973408 -0.0020533863 -10.005455 0 312100 -10.005455 -10.005455 6.4219238e-06 -7.222025e-05 6.3919956e-05 2.7566065e-05 -10.005455 0 312157 -10.005455 -10.005455 -1.2830003e-05 -2.5182834e-06 -2.3424031e-05 -1.2547695e-05 -10.005455 0 Loop time of 5.22201 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 = -10.0047422517 -10.005454615 -10.005454615 Force two-norm initial, final = 0.0950607 9.15385e-08 Force max component initial, final = 0.0929014 6.14279e-08 Final line search alpha, max atom move = 1 6.14279e-08 Iterations, force evaluations = 766 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0457 | 5.0457 | 5.0457 | 0.0 | 96.62 Neigh | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.42 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 0.76 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.1139 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 312157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312157 -10.011286 -10.011286 -11.147726 -0.89986049 0.32959513 -32.872912 -10.011286 0 312200 -10.011871 -10.011871 -1.7619429 -2.2997631 -2.4374521 -0.54861365 -10.011871 0 312300 -10.011905 -10.011905 0.35743581 0.44979312 0.17290776 0.44960655 -10.011905 0 312400 -10.011905 -10.011905 0.018553951 0.025334286 0.026690748 0.0036368197 -10.011905 0 312500 -10.011905 -10.011905 -0.0032520056 0.0053394581 0.0071554423 -0.022250917 -10.011905 0 312595 -10.011905 -10.011905 0.00069836941 0.00066239618 0.00057158193 0.00086113013 -10.011905 0 Loop time of 3.03085 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0112862386 -10.0119049689 -10.0119049689 Force two-norm initial, final = 0.0882892 3.3536e-06 Force max component initial, final = 0.0862024 2.25833e-06 Final line search alpha, max atom move = 1 2.25833e-06 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9156 | 2.9156 | 2.9156 | 0.0 | 96.20 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 0.81 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 0.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.02 Other | | 0.06651 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 312595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312595 -10.016721 -10.016721 -9.2128255 -2.33283 1.1873304 -26.492977 -10.016721 0 312600 -10.016986 -10.016986 4.6980324 9.0497235 9.0543731 -4.0099995 -10.016986 0 312700 -10.017114 -10.017114 -0.57345523 -0.50517173 -0.77141496 -0.44377901 -10.017114 0 312800 -10.017117 -10.017117 0.17190414 0.15929492 0.036209148 0.32020835 -10.017117 0 312900 -10.017118 -10.017118 -0.032794306 -0.42032894 -0.017228631 0.33917465 -10.017118 0 313000 -10.01712 -10.01712 0.0043895048 0.001837253 0.01382699 -0.0024957286 -10.01712 0 313100 -10.01712 -10.01712 0.0013929208 -0.012823932 -0.0041381671 0.021140861 -10.01712 0 313200 -10.01712 -10.01712 0.00033557846 0.00085611945 -0.00028756899 0.00043818492 -10.01712 0 313300 -10.01712 -10.01712 1.0722103e-07 3.1233298e-07 6.7123194e-08 -5.7793076e-08 -10.01712 0 313400 -10.01712 -10.01712 -4.4304773e-07 -1.1613063e-07 4.7005174e-06 -5.9135299e-06 -10.01712 0 313434 -10.01712 -10.01712 -1.6895471e-05 -2.1615449e-05 -1.2043785e-05 -1.7027179e-05 -10.01712 0 Loop time of 5.83099 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0167209483 -10.0171203553 -10.0171203553 Force two-norm initial, final = 0.0714661 7.887e-08 Force max component initial, final = 0.06944 5.66313e-08 Final line search alpha, max atom move = 1 5.66313e-08 Iterations, force evaluations = 839 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6361 | 5.6361 | 5.6361 | 0.0 | 96.66 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.37 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 0.75 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.02 Other | | 0.1282 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 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 : 313434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313434 -10.020078 -10.020078 -5.8881887 -3.8269869 2.4019667 -16.239546 -10.020078 0 313500 -10.020217 -10.020217 0.27768224 -0.38569356 0.48791257 0.7308277 -10.020217 0 313600 -10.020219 -10.020219 0.14844068 0.1952263 0.081144066 0.16895167 -10.020219 0 313700 -10.020219 -10.020219 0.032704418 -0.016750707 0.011252181 0.10361178 -10.020219 0 313800 -10.02022 -10.02022 -0.57903896 -0.62296914 -0.46385217 -0.65029557 -10.02022 0 313900 -10.020221 -10.020221 -0.00032956034 0.0035403898 0.0042840951 -0.0088131659 -10.020221 0 314000 -10.020221 -10.020221 0.020453918 0.030538528 0.026389766 0.0044334582 -10.020221 0 314100 -10.020221 -10.020221 0.0007752879 0.00011631195 0.00043063036 0.0017789214 -10.020221 0 314140 -10.020221 -10.020221 -1.2145226e-06 -3.071542e-06 -1.4663616e-06 8.9433586e-07 -10.020221 0 Loop time of 4.86727 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 = -10.0200781424 -10.0202205049 -10.0202205049 Force two-norm initial, final = 0.0451507 4.63627e-07 Force max component initial, final = 0.0425497 8.25401e-08 Final line search alpha, max atom move = 0.5 4.127e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7096 | 4.7096 | 4.7096 | 0.0 | 96.76 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 0.28 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 0.75 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.1068 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 314140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314140 -10.020697 -10.020697 -1.0680378 -4.9040817 4.0868137 -2.3868453 -10.020697 0 314200 -10.020701 -10.020701 0.069141633 0.011898832 0.14651113 0.049014934 -10.020701 0 314300 -10.020701 -10.020701 0.010343592 0.016691014 0.0039273909 0.010412371 -10.020701 0 314400 -10.020701 -10.020701 0.010493904 0.01803746 -0.0044103669 0.017854619 -10.020701 0 314500 -10.020701 -10.020701 3.9756051e-05 7.2047666e-06 7.5722025e-05 3.6341362e-05 -10.020701 0 314586 -10.020701 -10.020701 -8.7577903e-05 -0.00014134065 -5.5637844e-07 -0.00012083668 -10.020701 0 Loop time of 3.11372 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0206971117 -10.0207013613 -10.0207013613 Force two-norm initial, final = 0.0179087 1.03651e-06 Force max component initial, final = 0.0128465 3.70277e-07 Final line search alpha, max atom move = 1 3.70277e-07 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.022 | 3.022 | 3.022 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 0.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.02 Other | | 0.06844 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 314586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314586 -10.018687 -10.018687 3.6617658 -5.6498128 5.4786537 11.156457 -10.018687 0 314600 -10.018739 -10.018739 -0.31431371 -1.2556142 -0.017934271 0.33060737 -10.018739 0 314700 -10.018751 -10.018751 -0.13877067 -0.22028372 -0.09797224 -0.098056049 -10.018751 0 314800 -10.018751 -10.018751 -0.15368654 -0.18304022 -0.10531373 -0.17270568 -10.018751 0 314900 -10.018751 -10.018751 -0.060434191 0.035662263 -0.10707278 -0.10989206 -10.018751 0 315000 -10.018751 -10.018751 0.0059583086 0.0085481661 0.025851928 -0.016525168 -10.018751 0 315100 -10.018751 -10.018751 -0.0091482795 -0.014072725 -0.005443894 -0.0079282201 -10.018751 0 315200 -10.018751 -10.018751 0.0007634979 0.0013609434 0.0002153835 0.00071416677 -10.018751 0 315300 -10.018751 -10.018751 0.0011866667 -0.0004663803 -0.00018588333 0.0042122638 -10.018751 0 315400 -10.018751 -10.018751 -1.5744086e-05 -5.1432037e-05 -7.428079e-05 7.848057e-05 -10.018751 0 315500 -10.018751 -10.018751 -9.7543149e-07 -2.6221523e-07 -4.0369071e-07 -2.2603885e-06 -10.018751 0 315549 -10.018751 -10.018751 -3.75817e-07 -4.8394528e-07 -2.9706104e-07 -3.4644469e-07 -10.018751 0 Loop time of 6.68002 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0186872858 -10.0187514302 -10.0187514302 Force two-norm initial, final = 0.0363527 1.74556e-09 Force max component initial, final = 0.0292239 1.26806e-09 Final line search alpha, max atom move = 1 1.26806e-09 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4793 | 6.4793 | 6.4793 | 0.0 | 97.00 Neigh | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 0.05 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 0.73 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.1471 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 315549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315549 -10.014894 -10.014894 7.2609479 -5.4952576 6.1319657 21.146136 -10.014894 0 315600 -10.015102 -10.015102 1.9468271 1.3442967 2.5630521 1.9331323 -10.015102 0 315700 -10.015111 -10.015111 -0.046213891 -0.082902077 -0.12844878 0.072709185 -10.015111 0 315800 -10.015112 -10.015112 -0.033602751 -0.079270908 -0.0028156666 -0.018721679 -10.015112 0 315900 -10.015112 -10.015112 -0.022469582 -0.037720647 -0.011338804 -0.018349296 -10.015112 0 316000 -10.015112 -10.015112 -0.00025136786 -0.00022568579 5.7163591e-05 -0.00058558139 -10.015112 0 316100 -10.015112 -10.015112 -3.0718335e-05 -6.2880226e-05 5.1495369e-05 -8.0770148e-05 -10.015112 0 316200 -10.015112 -10.015112 -4.3208853e-06 -1.5704483e-05 2.6424063e-06 9.9420763e-08 -10.015112 0 316255 -10.015112 -10.015112 2.402991e-09 2.6207901e-09 1.6002959e-09 2.9878869e-09 -10.015112 0 Loop time of 4.87714 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 = -10.0148944764 -10.0151123838 -10.0151123838 Force two-norm initial, final = 0.0607329 7.77131e-10 Force max component initial, final = 0.0553985 2.02875e-10 Final line search alpha, max atom move = 0.5 1.01438e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7206 | 4.7206 | 4.7206 | 0.0 | 96.79 Neigh | 0.012154 | 0.012154 | 0.012154 | 0.0 | 0.25 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 0.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.1072 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 316255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316255 -10.011285 -10.011285 7.3836848 1.5533068 -0.25231307 20.850061 -10.011285 0 316300 -10.011487 -10.011487 0.074325209 0.011058474 0.27778299 -0.065865832 -10.011487 0 316400 -10.011493 -10.011493 0.005639958 0.027960519 0.011002015 -0.02204266 -10.011493 0 316500 -10.011493 -10.011493 0.021874639 0.080877522 0.041952651 -0.057206256 -10.011493 0 316600 -10.011493 -10.011493 0.0059753612 -0.0024786912 0.003621494 0.016783281 -10.011493 0 316700 -10.011493 -10.011493 0.0010926483 0.0025915422 0.0016047814 -0.00091837884 -10.011493 0 316800 -10.011493 -10.011493 0.001107861 -0.0013344599 0.0010810419 0.0035770009 -10.011493 0 316900 -10.011493 -10.011493 0.0019934661 0.0047133737 0.0014778294 -0.00021080473 -10.011493 0 317000 -10.011493 -10.011493 0.00016453705 -0.00041667468 -0.00044145716 0.001351743 -10.011493 0 317100 -10.011493 -10.011493 -0.0001765824 -0.00034176581 -0.00033944792 0.00015146652 -10.011493 0 317200 -10.011493 -10.011493 -6.6160694e-06 -6.9138281e-06 -6.9827914e-06 -5.9515886e-06 -10.011493 0 317300 -10.011493 -10.011493 -4.813157e-08 -1.7433135e-08 -1.5629512e-08 -1.1133206e-07 -10.011493 0 317400 -10.011493 -10.011493 -1.0039477e-10 1.4802733e-09 3.4498322e-10 -2.1264408e-09 -10.011493 0 317414 -10.011493 -10.011493 -2.0334625e-09 7.7678131e-11 -2.2147746e-09 -3.9632911e-09 -10.011493 0 Loop time of 7.94363 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 = -10.0112847796 -10.01149333 -10.01149333 Force two-norm initial, final = 0.0561368 1.27434e-11 Force max component initial, final = 0.0546364 1.03851e-11 Final line search alpha, max atom move = 1 1.03851e-11 Iterations, force evaluations = 1159 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6982 | 7.6982 | 7.6982 | 0.0 | 96.91 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.19 Comm | 0.057315 | 0.057315 | 0.057315 | 0.0 | 0.72 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.02 Other | | 0.1713 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317414 -10.006297 -10.006297 9.8498352 -4.7978107 5.137161 29.210155 -10.006297 0 317500 -10.00668 -10.00668 0.11862978 0.50983788 0.97129019 -1.1252387 -10.00668 0 317600 -10.006685 -10.006685 -0.038002635 0.16613655 -0.10656948 -0.17357497 -10.006685 0 317700 -10.006686 -10.006686 0.24451629 -0.001626112 0.37135318 0.36382179 -10.006686 0 317800 -10.006687 -10.006687 -0.027743478 -0.082238073 0.04983673 -0.050829092 -10.006687 0 317900 -10.006687 -10.006687 0.0010431035 -0.010896713 0.022249121 -0.0082230983 -10.006687 0 318000 -10.006687 -10.006687 0.00067417589 -0.0027064128 0.0028192626 0.0019096779 -10.006687 0 318100 -10.006687 -10.006687 -0.00067586242 -0.0020504422 -0.0015331863 0.0015560412 -10.006687 0 318144 -10.006687 -10.006687 3.9156383e-05 0.00010502307 0.00021763077 -0.00020518469 -10.006687 0 Loop time of 5.08026 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0062971223 -10.0066871158 -10.0066871158 Force two-norm initial, final = 0.0805264 1.47769e-06 Force max component initial, final = 0.0765632 5.70588e-07 Final line search alpha, max atom move = 1 5.70588e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9163 | 4.9163 | 4.9163 | 0.0 | 96.77 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.33 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.1093 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 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 : 318144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318144 -10.001562 -10.001562 9.6441664 -4.5596967 4.6634518 28.828744 -10.001562 0 318200 -10.001933 -10.001933 2.611025 3.7959517 1.4813295 2.5557938 -10.001933 0 318300 -10.001943 -10.001943 0.017540394 -0.0065579732 -0.03623334 0.095412495 -10.001943 0 318400 -10.001943 -10.001943 0.043088354 0.017011158 0.0491014 0.063152503 -10.001943 0 318500 -10.001943 -10.001943 -0.00084309384 -0.015016242 -0.014783002 0.027269962 -10.001943 0 318600 -10.001943 -10.001943 0.0007582093 0.0016420476 -0.00015123924 0.00078381956 -10.001943 0 318700 -10.001943 -10.001943 1.5796433e-05 2.3255556e-09 3.9023796e-05 8.3631785e-06 -10.001943 0 318800 -10.001943 -10.001943 4.0821889e-06 1.1359928e-06 2.2928465e-06 8.8177275e-06 -10.001943 0 318850 -10.001943 -10.001943 3.6028138e-10 7.8532558e-10 -1.1183281e-09 1.4138467e-09 -10.001943 0 Loop time of 4.81395 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 = -10.0015617608 -10.0019431897 -10.0019431897 Force two-norm initial, final = 0.0792792 2.55707e-10 Force max component initial, final = 0.07559 4.79317e-11 Final line search alpha, max atom move = 0.5 2.39659e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6602 | 4.6602 | 4.6602 | 0.0 | 96.81 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 0.29 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 0.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.02 Other | | 0.1038 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 318850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318850 -9.9973187 -9.9973187 8.9792252 -3.6806563 4.0238884 26.594443 -9.9973187 0 318900 -9.9976238 -9.9976238 -0.3542393 -0.3033149 -0.094695823 -0.66470717 -9.9976238 0 319000 -9.9976383 -9.9976383 0.027771475 0.025537136 -0.0064270261 0.064204317 -9.9976383 0 319100 -9.9976384 -9.9976384 -0.0098819893 -0.018429434 -0.013716298 0.002499765 -9.9976384 0 319200 -9.9976385 -9.9976385 0.012528167 0.026736517 0.0089150296 0.001932956 -9.9976385 0 319300 -9.9976385 -9.9976385 0.001758 0.002787423 0.0016227014 0.00086387553 -9.9976385 0 319400 -9.9976385 -9.9976385 0.0004587109 0.00077594002 0.0004597975 0.00014039518 -9.9976385 0 319500 -9.9976385 -9.9976385 1.3646676e-05 3.8297301e-05 4.029616e-05 -3.7653433e-05 -9.9976385 0 319556 -9.9976385 -9.9976385 -5.2316924e-09 -1.8114839e-08 1.6663853e-08 -1.4244091e-08 -9.9976385 0 Loop time of 4.85014 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 = -9.9973186995 -9.99763846674 -9.99763846674 Force two-norm initial, final = 0.0728062 5.24859e-09 Force max component initial, final = 0.069756 9.86023e-10 Final line search alpha, max atom move = 0.5 4.93011e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.687 | 4.687 | 4.687 | 0.0 | 96.64 Neigh | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.45 Comm | 0.035988 | 0.035988 | 0.035988 | 0.0 | 0.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.1042 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319556 -9.9937573 -9.9937573 7.4968746 -3.3201728 3.1819908 22.628806 -9.9937573 0 319600 -9.9939793 -9.9939793 0.45692997 -0.47392488 2.4130976 -0.56838277 -9.9939793 0 319700 -9.9939893 -9.9939893 -0.0044398487 -0.02370575 -0.0037339606 0.014120164 -9.9939893 0 319800 -9.9939894 -9.9939894 -0.03392362 -0.038774585 -0.020602205 -0.04239407 -9.9939894 0 319900 -9.9939895 -9.9939895 0.0045752051 0.021277369 0.00060915508 -0.0081609091 -9.9939895 0 320000 -9.9939895 -9.9939895 -0.0029041733 -2.270823e-05 -0.0032717886 -0.0054180232 -9.9939895 0 320100 -9.9939895 -9.9939895 0.00055392745 0.00061679725 0.000149688 0.00089529709 -9.9939895 0 320200 -9.9939895 -9.9939895 -0.00011631707 -0.00016751736 7.1351835e-05 -0.00025278568 -9.9939895 0 320273 -9.9939895 -9.9939895 1.65927e-07 -6.6433879e-06 -6.1954996e-06 1.3336668e-05 -9.9939895 0 Loop time of 4.92155 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99375727623 -9.99398946142 -9.99398946142 Force two-norm initial, final = 0.0619281 7.41124e-08 Force max component initial, final = 0.0593742 3.49923e-08 Final line search alpha, max atom move = 0.5 1.74962e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7685 | 4.7685 | 4.7685 | 0.0 | 96.89 Neigh | 0.0097198 | 0.0097198 | 0.0097198 | 0.0 | 0.20 Comm | 0.035761 | 0.035761 | 0.035761 | 0.0 | 0.73 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.02 Other | | 0.1066 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 320273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320273 -9.9909488 -9.9909488 6.0388282 -2.4890986 2.5049849 18.100598 -9.9909488 0 320300 -9.9910801 -9.9910801 -2.51507 -2.072258 -3.4547561 -2.018196 -9.9910801 0 320400 -9.9910929 -9.9910929 -0.10311863 -0.37463698 0.27773039 -0.21244929 -9.9910929 0 320500 -9.9910961 -9.9910961 0.066883816 0.28601827 -0.15199083 0.066624009 -9.9910961 0 320600 -9.9910966 -9.9910966 0.00066613574 0.08009465 0.040453554 -0.1185498 -9.9910966 0 320700 -9.9910968 -9.9910968 -0.07728843 -0.045419928 -0.11365622 -0.072789145 -9.9910968 0 320800 -9.9910969 -9.9910969 -0.0070080766 0.014284804 -0.03356172 -0.001747314 -9.9910969 0 320900 -9.9910969 -9.9910969 0.0059496571 0.01387602 -0.0036082982 0.0075812498 -9.9910969 0 321000 -9.9910969 -9.9910969 0.00028453984 0.0010163886 0.00062390331 -0.00078667235 -9.9910969 0 321100 -9.9910969 -9.9910969 0.00021769941 0.00023548447 0.00020927573 0.00020833802 -9.9910969 0 321200 -9.9910969 -9.9910969 1.1796322e-05 2.7665772e-06 1.780406e-06 3.0841983e-05 -9.9910969 0 321300 -9.9910969 -9.9910969 -1.9780979e-08 2.0913917e-07 -3.4613407e-07 7.7651958e-08 -9.9910969 0 321330 -9.9910969 -9.9910969 8.6801351e-10 1.0258707e-09 8.7815281e-10 7.0001705e-10 -9.9910969 0 Loop time of 7.31502 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 = -9.99094880069 -9.99109687954 -9.99109687954 Force two-norm initial, final = 0.0494465 1.09998e-10 Force max component initial, final = 0.0475067 3.16736e-11 Final line search alpha, max atom move = 0.5 1.58368e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0863 | 7.0863 | 7.0863 | 0.0 | 96.87 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.23 Comm | 0.053078 | 0.053078 | 0.053078 | 0.0 | 0.73 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.1577 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 321330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321330 -9.9889261 -9.9889261 4.4515327 -1.750426 1.7875469 13.317477 -9.9889261 0 321400 -9.989004 -9.989004 0.0030116237 0.052551941 0.038692013 -0.082209083 -9.989004 0 321500 -9.9890049 -9.9890049 -0.021549616 -0.02970559 -0.026019768 -0.0089234896 -9.9890049 0 321600 -9.9890049 -9.9890049 0.0098047613 0.0059459437 0.0059061022 0.017562238 -9.9890049 0 321683 -9.9890049 -9.9890049 -9.5284714e-05 -4.7898887e-05 -5.062506e-05 -0.00018733019 -9.9890049 0 Loop time of 2.45065 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98892607802 -9.98900492799 -9.98900492799 Force two-norm initial, final = 0.0363062 8.11431e-07 Force max component initial, final = 0.0349613 4.9178e-07 Final line search alpha, max atom move = 0.5 2.4589e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3748 | 2.3748 | 2.3748 | 0.0 | 96.91 Neigh | 0.0049379 | 0.0049379 | 0.0049379 | 0.0 | 0.20 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 0.72 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.02 Other | | 0.05266 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 321683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321683 -9.9877023 -9.9877023 2.5825046 -1.2022971 1.0822778 7.8675331 -9.9877023 0 321700 -9.9877268 -9.9877268 -0.061903151 0.49796012 -0.65566192 -0.028007652 -9.9877268 0 321800 -9.9877312 -9.9877312 -0.070141229 0.020955164 0.0033388023 -0.23471765 -9.9877312 0 321900 -9.9877312 -9.9877312 -0.0045481489 -0.005242707 -0.0051286527 -0.003273087 -9.9877312 0 322000 -9.9877312 -9.9877312 0.00042610884 9.9129598e-05 0.00010079443 0.0010784025 -9.9877312 0 322100 -9.9877312 -9.9877312 -5.5426176e-05 4.9424296e-05 -0.00016366745 -5.2035379e-05 -9.9877312 0 322200 -9.9877312 -9.9877312 -6.0035739e-05 3.4590751e-05 -0.00015936894 -5.5329028e-05 -9.9877312 0 322300 -9.9877312 -9.9877312 6.6746863e-06 -2.7439874e-06 1.7283777e-05 5.4842697e-06 -9.9877312 0 322399 -9.9877312 -9.9877312 -4.998906e-09 4.9777082e-08 7.6427673e-08 -1.4120147e-07 -9.9877312 0 Loop time of 4.91065 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 = -9.98770229488 -9.98773121718 -9.98773121718 Force two-norm initial, final = 0.0215389 1.22209e-09 Force max component initial, final = 0.0206578 3.7075e-10 Final line search alpha, max atom move = 0.5 1.85375e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7618 | 4.7618 | 4.7618 | 0.0 | 96.97 Neigh | 0.0066347 | 0.0066347 | 0.0066347 | 0.0 | 0.14 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.72 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.1059 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 322399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322399 -9.9872728 -9.9872728 0.89784834 -0.43380759 0.36153847 2.7658141 -9.9872728 0 322400 -9.9872729 -9.9872729 -0.54207457 -0.77108663 -0.53917715 -0.31595994 -9.9872729 0 322500 -9.9872765 -9.9872765 -2.8194608e-05 0.0012385987 -0.0060464026 0.0047232201 -9.9872765 0 322600 -9.9872765 -9.9872765 -0.00014846279 0.001916979 0.0030566743 -0.0054190417 -9.9872765 0 322700 -9.9872765 -9.9872765 -1.76164e-06 -1.5196403e-05 -4.0001114e-06 1.3911594e-05 -9.9872765 0 322755 -9.9872765 -9.9872765 2.101731e-08 -1.2789149e-08 5.9728857e-08 1.611222e-08 -9.9872765 0 Loop time of 2.43475 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98727276704 -9.98727646261 -9.98727646261 Force two-norm initial, final = 0.00757431 4.32143e-09 Force max component initial, final = 0.00726296 1.05927e-09 Final line search alpha, max atom move = 0.5 5.29633e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3619 | 2.3619 | 2.3619 | 0.0 | 97.01 Neigh | 0.0023539 | 0.0023539 | 0.0023539 | 0.0 | 0.10 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Other | | 0.05247 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 322755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322755 -9.9876389 -9.9876389 -0.7511 0.3287168 -0.35954361 -2.2224732 -9.9876389 0 322800 -9.987641 -9.987641 -0.16013016 -0.011645225 -0.34824477 -0.1205005 -9.987641 0 322900 -9.9876411 -9.9876411 0.024835794 0.01884368 0.020472432 0.035191271 -9.9876411 0 323000 -9.9876411 -9.9876411 -0.0026419698 -0.0049456751 -0.0018050385 -0.0011751958 -9.9876411 0 323100 -9.9876411 -9.9876411 0.0024762889 0.0021661977 0.0059327282 -0.00067005924 -9.9876411 0 323200 -9.9876411 -9.9876411 -0.00050715635 -0.0011377749 0.00049966764 -0.00088336183 -9.9876411 0 323300 -9.9876411 -9.9876411 -1.1894093e-06 -1.8956679e-06 7.150823e-07 -2.3876424e-06 -9.9876411 0 323400 -9.9876411 -9.9876411 -4.8981762e-07 -5.6604124e-07 7.6934139e-07 -1.672753e-06 -9.9876411 0 323455 -9.9876411 -9.9876411 2.4526431e-09 -9.4566565e-10 1.8553718e-08 -1.0250123e-08 -9.9876411 0 Loop time of 4.80725 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98763886672 -9.98764114771 -9.98764114771 Force two-norm initial, final = 0.0060939 1.04223e-10 Force max component initial, final = 0.00583638 4.87221e-11 Final line search alpha, max atom move = 1 4.87221e-11 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6675 | 4.6675 | 4.6675 | 0.0 | 97.09 Neigh | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.03 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 0.71 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.103 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 323455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323455 -9.9888062 -9.9888062 -2.3248815 0.97276684 -0.9121001 -7.0353112 -9.9888062 0 323500 -9.9888284 -9.9888284 0.19450771 0.049791256 0.28983067 0.2439012 -9.9888284 0 323600 -9.9888301 -9.9888301 0.022112804 0.14034083 -0.057588937 -0.016413483 -9.9888301 0 323700 -9.9888302 -9.9888302 -0.033190092 -0.021992487 -0.021232875 -0.056344916 -9.9888302 0 323800 -9.9888302 -9.9888302 0.0028960862 0.0059135755 -0.014681812 0.017456495 -9.9888302 0 323900 -9.9888302 -9.9888302 0.00035206547 0.001018109 -0.0015067646 0.0015448521 -9.9888302 0 324000 -9.9888302 -9.9888302 -3.053421e-07 -4.1593189e-06 1.2726234e-05 -9.482941e-06 -9.9888302 0 324033 -9.9888302 -9.9888302 -7.7796973e-06 -1.7879333e-05 -4.1091256e-06 -1.3506328e-06 -9.9888302 0 Loop time of 3.922 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9888061915 -9.98883018887 -9.98883018887 Force two-norm initial, final = 0.0191956 6.70737e-08 Force max component initial, final = 0.0184747 4.69457e-08 Final line search alpha, max atom move = 1 4.69457e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8064 | 3.8064 | 3.8064 | 0.0 | 97.05 Neigh | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.05 Comm | 0.028159 | 0.028159 | 0.028159 | 0.0 | 0.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.02 Other | | 0.08477 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 324033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324033 -9.990769 -9.990769 -3.8676937 1.6438677 -1.5077755 -11.739173 -9.990769 0 324100 -9.9908363 -9.9908363 -0.093294221 0.42304567 0.13177509 -0.83470342 -9.9908363 0 324200 -9.9908369 -9.9908369 -0.022010552 0.010044773 -0.015841836 -0.060234593 -9.9908369 0 324300 -9.9908369 -9.9908369 -0.010892565 -0.015619626 -0.023535614 0.0064775459 -9.9908369 0 324400 -9.9908369 -9.9908369 0.00052969274 0.0010639256 0.0013742822 -0.00084912961 -9.9908369 0 324500 -9.9908369 -9.9908369 -0.00040483797 -0.00064296682 -0.00028504178 -0.00028650531 -9.9908369 0 324600 -9.9908369 -9.9908369 -4.5520679e-05 -0.00019256234 1.7393938e-05 3.860636e-05 -9.9908369 0 324700 -9.9908369 -9.9908369 7.0981509e-06 -1.8806772e-05 1.8837467e-05 2.1263758e-05 -9.9908369 0 324739 -9.9908369 -9.9908369 -1.2746946e-09 2.642183e-09 -2.714346e-08 2.0677193e-08 -9.9908369 0 Loop time of 4.84247 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 = -9.99076897938 -9.99083694915 -9.99083694915 Force two-norm initial, final = 0.0320301 3.28397e-09 Force max component initial, final = 0.0308239 8.67962e-10 Final line search alpha, max atom move = 0.5 4.33981e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6927 | 4.6927 | 4.6927 | 0.0 | 96.91 Neigh | 0.009263 | 0.009263 | 0.009263 | 0.0 | 0.19 Comm | 0.035049 | 0.035049 | 0.035049 | 0.0 | 0.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.1045 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324739 -9.9935164 -9.9935164 -5.325817 2.2300515 -2.2475935 -15.959909 -9.9935164 0 324800 -9.9936403 -9.9936403 0.39102637 0.90143382 0.15493586 0.11670945 -9.9936403 0 324900 -9.9936434 -9.9936434 -0.38329976 -0.50106673 -0.38012477 -0.26870777 -9.9936434 0 325000 -9.9936461 -9.9936461 -0.056794561 -0.069200766 -0.086885668 -0.014297249 -9.9936461 0 325100 -9.9936462 -9.9936462 0.0033608715 -0.0015230198 0.0025926553 0.0090129791 -9.9936462 0 325131 -9.9936462 -9.9936462 -0.00098888226 -0.0016439033 -0.0025791305 0.001256387 -9.9936462 0 Loop time of 2.75621 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9935163827 -9.99364619323 -9.99364619323 Force two-norm initial, final = 0.0436298 9.49237e-06 Force max component initial, final = 0.0418994 6.76958e-06 Final line search alpha, max atom move = 1 6.76958e-06 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6683 | 2.6683 | 2.6683 | 0.0 | 96.81 Neigh | 0.0089002 | 0.0089002 | 0.0089002 | 0.0 | 0.32 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 0.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.02 Other | | 0.05891 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325131 -9.9970128 -9.9970128 -6.6824023 2.7354135 -2.8905748 -19.892046 -9.9970128 0 325200 -9.9972143 -9.9972143 0.76277178 0.16644478 0.046398653 2.0754719 -9.9972143 0 325300 -9.9972181 -9.9972181 -0.20387883 -0.10062446 -0.28423196 -0.22678008 -9.9972181 0 325400 -9.9972184 -9.9972184 0.048333015 0.10769392 0.050466133 -0.013161009 -9.9972184 0 325500 -9.9972185 -9.9972185 -0.018429531 0.016073425 -0.034569238 -0.036792782 -9.9972185 0 325600 -9.9972185 -9.9972185 0.00098236858 0.012531004 -0.031865529 0.022281632 -9.9972185 0 325700 -9.9972185 -9.9972185 0.025678611 0.015091399 -0.0011736662 0.0631181 -9.9972185 0 325800 -9.9972185 -9.9972185 -0.016643258 -0.019686327 -0.024432829 -0.0058106176 -9.9972185 0 325900 -9.9972185 -9.9972185 -0.013508431 -0.012010181 -0.021218253 -0.007296859 -9.9972185 0 326000 -9.9972185 -9.9972185 -1.0555247e-05 -0.0019493697 0.0029175378 -0.00099983385 -9.9972185 0 326100 -9.9972185 -9.9972185 -4.91134e-05 -8.9255791e-05 -1.0492858e-05 -4.7591552e-05 -9.9972185 0 326188 -9.9972185 -9.9972185 -5.2161488e-09 -1.6824576e-08 2.5613398e-08 -2.4437268e-08 -9.9972185 0 Loop time of 7.34908 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 = -9.99701278517 -9.99721850318 -9.99721850318 Force two-norm initial, final = 0.0543946 1.24871e-08 Force max component initial, final = 0.0522104 2.70324e-09 Final line search alpha, max atom move = 0.5 1.35162e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1227 | 7.1227 | 7.1227 | 0.0 | 96.92 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 0.19 Comm | 0.052987 | 0.052987 | 0.052987 | 0.0 | 0.72 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.02 Other | | 0.1576 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 326188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326188 -10.001179 -10.001179 -7.784057 3.2119344 -3.5070889 -23.057017 -10.001179 0 326200 -10.001409 -10.001409 -0.62683254 -0.4467913 -0.58720245 -0.84650387 -10.001409 0 326300 -10.001462 -10.001462 0.088915308 -0.35761648 0.47610755 0.14825485 -10.001462 0 326400 -10.001462 -10.001462 -0.0062292104 -0.017080096 -0.003942698 0.0023351629 -10.001462 0 326500 -10.001462 -10.001462 0.00095641215 0.0004561935 0.00080502185 0.0016080211 -10.001462 0 326600 -10.001462 -10.001462 -1.3642198e-06 2.0558303e-05 1.7977411e-05 -4.2628373e-05 -10.001462 0 326700 -10.001462 -10.001462 6.5792065e-06 3.2087113e-05 3.5580215e-06 -1.5907515e-05 -10.001462 0 326704 -10.001462 -10.001462 9.1421649e-06 8.7886271e-06 4.8592203e-06 1.3778647e-05 -10.001462 0 Loop time of 3.55444 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0011787821 -10.0014618676 -10.0014618676 Force two-norm initial, final = 0.06313 4.51448e-08 Force max component initial, final = 0.0605002 3.61555e-08 Final line search alpha, max atom move = 1 3.61555e-08 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4317 | 3.4317 | 3.4317 | 0.0 | 96.55 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.55 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 0.74 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.02 Other | | 0.07615 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 326704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326704 -10.005835 -10.005835 -8.4734873 3.7215892 -4.046759 -25.095292 -10.005835 0 326800 -10.006173 -10.006173 0.16850879 0.44801981 -0.29319887 0.35070543 -10.006173 0 326900 -10.006176 -10.006176 -0.21130334 -0.20187699 -0.040907442 -0.39112559 -10.006176 0 327000 -10.006177 -10.006177 0.15811129 -0.10074567 0.30442655 0.27065301 -10.006177 0 327100 -10.006178 -10.006178 0.024087806 0.010433732 -0.0084550233 0.070284709 -10.006178 0 327200 -10.006178 -10.006178 -0.007299035 0.0058488022 -0.013235196 -0.014510712 -10.006178 0 327300 -10.006178 -10.006178 -0.00041598055 -0.0019281026 0.00080637646 -0.00012621547 -10.006178 0 327400 -10.006178 -10.006178 0.0023657145 0.0016540229 0.0031418069 0.0023013137 -10.006178 0 327463 -10.006178 -10.006178 -1.4417567e-06 -9.6714561e-06 4.5361976e-06 8.0998861e-07 -10.006178 0 Loop time of 5.12715 on 1 procs for 759 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 = -10.0058351711 -10.0061776602 -10.0061776602 Force two-norm initial, final = 0.0688878 5.53842e-08 Force max component initial, final = 0.0658268 2.53572e-08 Final line search alpha, max atom move = 0.5 1.26786e-08 Iterations, force evaluations = 759 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9561 | 4.9561 | 4.9561 | 0.0 | 96.66 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 0.44 Comm | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.74 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.02 Other | | 0.1096 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 327463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327463 -10.010651 -10.010651 -8.7304795 3.9371678 -4.5378688 -25.590738 -10.010651 0 327500 -10.010985 -10.010985 -0.77785722 -1.1219655 -0.31829778 -0.8933084 -10.010985 0 327600 -10.011008 -10.011008 -0.028035962 -0.04635216 -0.024615697 -0.01314003 -10.011008 0 327700 -10.011009 -10.011009 -0.038358147 -0.02412149 -0.046106084 -0.044846866 -10.011009 0 327800 -10.011009 -10.011009 3.1318931e-05 9.0612902e-05 0.00012947351 -0.00012612962 -10.011009 0 327900 -10.011009 -10.011009 -0.00027975949 -0.00047498958 -0.00017761691 -0.00018667199 -10.011009 0 327975 -10.011009 -10.011009 0.0002318192 0.00040658155 0.00021819146 7.0684602e-05 -10.011009 0 Loop time of 3.60066 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0106507355 -10.011008526 -10.011008526 Force two-norm initial, final = 0.0704512 1.23516e-06 Force max component initial, final = 0.0671027 1.06559e-06 Final line search alpha, max atom move = 1 1.06559e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4665 | 3.4665 | 3.4665 | 0.0 | 96.27 Neigh | 0.02892 | 0.02892 | 0.02892 | 0.0 | 0.80 Comm | 0.027316 | 0.027316 | 0.027316 | 0.0 | 0.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.02 Other | | 0.07726 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 327975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327975 -10.01508 -10.01508 -7.6961593 4.2709605 -4.6699055 -22.689533 -10.01508 0 328000 -10.01534 -10.01534 0.55061222 0.40051112 0.52023896 0.73108658 -10.01534 0 328100 -10.015361 -10.015361 0.46242997 0.48038055 0.86022541 0.046683955 -10.015361 0 328200 -10.015365 -10.015365 -0.24781904 -0.42855446 -0.2767023 -0.03820036 -10.015365 0 328300 -10.015366 -10.015366 0.022616213 -0.0068061265 -0.18288473 0.2575395 -10.015366 0 328400 -10.015368 -10.015368 -0.024747121 -0.0078187592 -0.096318297 0.029895693 -10.015368 0 328500 -10.015368 -10.015368 0.0020282883 0.030680001 0.0063834141 -0.03097855 -10.015368 0 328600 -10.015368 -10.015368 0.0059804162 -0.0058639097 0.003383211 0.020421947 -10.015368 0 328700 -10.015368 -10.015368 -0.0053725078 -0.015295246 0.017832626 -0.018654904 -10.015368 0 328800 -10.015368 -10.015368 -0.0069799228 -0.010693259 -0.003060006 -0.0071865036 -10.015368 0 328843 -10.015368 -10.015368 -0.0001497265 -0.000406517 -1.3377314e-05 -2.9285188e-05 -10.015368 0 Loop time of 5.918 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 = -10.0150799046 -10.0153676485 -10.0153676485 Force two-norm initial, final = 0.0631367 1.25457e-06 Force max component initial, final = 0.0594742 1.06507e-06 Final line search alpha, max atom move = 1 1.06507e-06 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7322 | 5.7322 | 5.7322 | 0.0 | 96.86 Neigh | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.26 Comm | 0.042931 | 0.042931 | 0.042931 | 0.0 | 0.73 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.02 Other | | 0.1266 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 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 : 328843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328843 -10.018288 -10.018288 -5.4450072 4.28971 -4.4723893 -16.152342 -10.018288 0 328900 -10.018429 -10.018429 -0.16967748 -0.076196806 -0.17373233 -0.25910332 -10.018429 0 329000 -10.018434 -10.018434 0.11430736 0.14334157 -5.4118132e-05 0.19963461 -10.018434 0 329100 -10.018434 -10.018434 0.020746602 0.00081445406 0.0093850042 0.052040349 -10.018434 0 329200 -10.018434 -10.018434 -0.0011188536 0.0014243251 0.00068608833 -0.0054669741 -10.018434 0 329300 -10.018434 -10.018434 -0.00011097845 0.00024023957 -0.00034550676 -0.00022766816 -10.018434 0 329400 -10.018434 -10.018434 -2.734487e-07 -1.712335e-07 -6.5033518e-07 1.2225762e-09 -10.018434 0 329500 -10.018434 -10.018434 -2.6112198e-10 -2.7258403e-10 -2.1236862e-10 -2.984133e-10 -10.018434 0 329552 -10.018434 -10.018434 3.9596675e-11 1.786534e-10 8.0172856e-12 -6.788066e-11 -10.018434 0 Loop time of 4.87085 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182876885 -10.0184337044 -10.0184337044 Force two-norm initial, final = 0.0463147 8.39332e-13 Force max component initial, final = 0.042326 4.67972e-13 Final line search alpha, max atom move = 1 4.67972e-13 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7129 | 4.7129 | 4.7129 | 0.0 | 96.76 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.34 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 0.73 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1047 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329552 -10.019355 -10.019355 -1.7150091 4.0222668 -3.7661678 -5.4011262 -10.019355 0 329600 -10.019371 -10.019371 0.035714436 -0.038716645 -0.094344076 0.24020403 -10.019371 0 329700 -10.019371 -10.019371 0.015338388 0.048235089 0.043221726 -0.045441652 -10.019371 0 329800 -10.019371 -10.019371 0.082846471 0.07697018 0.070437892 0.10113134 -10.019371 0 329900 -10.019371 -10.019371 0.055748329 0.065951505 0.013410816 0.087882665 -10.019371 0 330000 -10.019371 -10.019371 0.0032041167 0.0049816968 9.6582406e-05 0.0045340709 -10.019371 0 330100 -10.019371 -10.019371 -0.00046972083 -0.00066515017 -0.00053993178 -0.00020408053 -10.019371 0 330200 -10.019371 -10.019371 8.6710493e-06 0.00017523366 -2.5645825e-05 -0.00012357469 -10.019371 0 330258 -10.019371 -10.019371 -9.7990579e-08 -5.4590858e-08 -8.3226728e-07 5.928864e-07 -10.019371 0 Loop time of 4.99237 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 = -10.019355181 -10.0193713179 -10.0193713179 Force two-norm initial, final = 0.0204492 2.04967e-07 Force max component initial, final = 0.0141503 4.92079e-08 Final line search alpha, max atom move = 0.5 2.4604e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.845 | 4.845 | 4.845 | 0.0 | 97.05 Neigh | 0.004384 | 0.004384 | 0.004384 | 0.0 | 0.09 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 0.71 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.02 Other | | 0.1066 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 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 : 330258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330258 -10.017655 -10.017655 3.2778849 3.3690874 -2.5661702 9.0307375 -10.017655 0 330300 -10.017694 -10.017694 -0.090106321 0.055152419 0.45248538 -0.77795677 -10.017694 0 330400 -10.017697 -10.017697 0.026349709 0.044040672 0.016813834 0.01819462 -10.017697 0 330500 -10.017697 -10.017697 0.040991006 0.094418843 0.037169464 -0.0086152897 -10.017697 0 330600 -10.017697 -10.017697 0.012583082 0.024618473 0.0032137947 0.0099169792 -10.017697 0 330700 -10.017697 -10.017697 -0.0026675879 -0.0014617647 -0.0025526504 -0.0039883486 -10.017697 0 330800 -10.017697 -10.017697 0.00069724759 0.00068267372 0.00099105031 0.00041801873 -10.017697 0 330809 -10.017697 -10.017697 -8.8332195e-05 -9.1706711e-05 -0.00015099049 -2.2299379e-05 -10.017697 0 Loop time of 3.79613 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 = -10.0176548626 -10.017696765 -10.017696765 Force two-norm initial, final = 0.0266692 5.16362e-07 Force max component initial, final = 0.023658 3.95622e-07 Final line search alpha, max atom move = 1 3.95622e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6841 | 3.6841 | 3.6841 | 0.0 | 97.05 Neigh | 0.0039949 | 0.0039949 | 0.0039949 | 0.0 | 0.11 Comm | 0.026915 | 0.026915 | 0.026915 | 0.0 | 0.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.02 Other | | 0.08035 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 330809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330809 -10.013353 -10.013353 8.3155068 2.4491743 -1.2532708 23.750617 -10.013353 0 330900 -10.013619 -10.013619 0.63144791 -0.086786896 0.7344644 1.2466662 -10.013619 0 331000 -10.01362 -10.01362 0.01008041 0.022049278 -0.0066771105 0.014869062 -10.01362 0 331100 -10.01362 -10.01362 0.0004986892 -0.00022212905 0.0015221486 0.00019604809 -10.01362 0 331160 -10.01362 -10.01362 0.00011366166 3.6341831e-05 9.3613447e-05 0.0002110297 -10.01362 0 Loop time of 2.42523 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0133529474 -10.0136201839 -10.0136201839 Force two-norm initial, final = 0.0641487 9.0379e-07 Force max component initial, final = 0.062227 5.52866e-07 Final line search alpha, max atom move = 1 5.52866e-07 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3351 | 2.3351 | 2.3351 | 0.0 | 96.29 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.80 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Other | | 0.05183 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331160 -10.007355 -10.007355 11.798894 0.91406866 0.0092999319 34.473313 -10.007355 0 331200 -10.007868 -10.007868 2.825089 6.7374963 2.8517113 -1.1139405 -10.007868 0 331300 -10.007897 -10.007897 0.90768712 0.60231972 0.32104924 1.7996924 -10.007897 0 331400 -10.007899 -10.007899 0.18165994 0.30373349 -0.077423554 0.31866989 -10.007899 0 331500 -10.0079 -10.0079 -0.02784345 0.076684458 -0.22021715 0.06000234 -10.0079 0 331600 -10.0079 -10.0079 0.034175546 0.0262052 0.042997583 0.033323855 -10.0079 0 331700 -10.0079 -10.0079 0.014911928 0.02298147 0.013907835 0.00784648 -10.0079 0 331800 -10.0079 -10.0079 0.00045878892 0.002554397 0.0023273721 -0.0035054024 -10.0079 0 331866 -10.0079 -10.0079 -2.0227761e-07 -2.3720012e-06 1.2201365e-06 5.450319e-07 -10.0079 0 Loop time of 4.92662 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 = -10.007355162 -10.0079004992 -10.0079004992 Force two-norm initial, final = 0.092595 2.74829e-07 Force max component initial, final = 0.0903464 5.57486e-08 Final line search alpha, max atom move = 0.5 2.78743e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.764 | 4.764 | 4.764 | 0.0 | 96.70 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 0.41 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 0.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.02 Other | | 0.1056 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 331866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331866 -10.000708 -10.000708 13.651716 -0.37183276 0.82385501 40.503126 -10.000708 0 331900 -10.001389 -10.001389 -0.59233959 1.0312168 -3.0662239 0.2579883 -10.001389 0 332000 -10.001431 -10.001431 -0.0049921653 -0.0063756422 0.018545872 -0.027146726 -10.001431 0 332100 -10.001431 -10.001431 -0.0059725463 -0.09426515 0.0032097513 0.073137759 -10.001431 0 332200 -10.001431 -10.001431 0.0014743758 0.0021619768 -0.006648523 0.0089096736 -10.001431 0 332300 -10.001431 -10.001431 0.00011104667 8.9761404e-06 -0.00051725236 0.00084141622 -10.001431 0 332400 -10.001431 -10.001431 7.9146752e-06 -2.2559478e-06 1.1515479e-05 1.4484494e-05 -10.001431 0 332500 -10.001431 -10.001431 1.4283078e-06 1.44677e-06 -2.4721035e-06 5.310257e-06 -10.001431 0 332597 -10.001431 -10.001431 -4.2498804e-09 -5.8641754e-09 1.0507003e-08 -1.7392469e-08 -10.001431 0 Loop time of 5.10059 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 = -10.0007075088 -10.0014310839 -10.0014310839 Force two-norm initial, final = 0.108762 1.21402e-10 Force max component initial, final = 0.106192 4.55967e-11 Final line search alpha, max atom move = 0.5 2.27983e-11 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9268 | 4.9268 | 4.9268 | 0.0 | 96.59 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.51 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 0.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.02 Other | | 0.1091 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332597 -9.9941673 -9.9941673 13.832841 -1.6634663 1.3902117 41.771776 -9.9941673 0 332600 -9.9942293 -9.9942293 10.842331 6.317139 4.8052355 21.404617 -9.9942293 0 332700 -9.9949207 -9.9949207 0.046802601 -0.66366248 0.41055447 0.39351581 -9.9949207 0 332800 -9.9949221 -9.9949221 -0.030086386 -0.090260551 -0.083769925 0.083771317 -9.9949221 0 332900 -9.9949222 -9.9949222 -0.015047295 -0.0092121642 -0.03822394 0.0022942187 -9.9949222 0 333000 -9.9949222 -9.9949222 0.0058544619 -0.0090764198 0.0043460885 0.022293717 -9.9949222 0 333100 -9.9949222 -9.9949222 -0.0023596534 -0.0017356028 -0.0040563683 -0.001286989 -9.9949222 0 333200 -9.9949222 -9.9949222 -0.0006957952 0.00079721292 -0.00042010172 -0.0024644968 -9.9949222 0 333300 -9.9949222 -9.9949222 -2.9426002e-05 -2.0274775e-05 2.5995755e-05 -9.3998986e-05 -9.9949222 0 333303 -9.9949222 -9.9949222 -3.1206454e-06 -2.1693652e-06 -3.7246905e-06 -3.4678805e-06 -9.9949222 0 Loop time of 4.89757 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 = -9.9941672953 -9.99492222537 -9.99492222537 Force two-norm initial, final = 0.112287 3.85006e-07 Force max component initial, final = 0.109571 1.00111e-07 Final line search alpha, max atom move = 0.5 5.00557e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7391 | 4.7391 | 4.7391 | 0.0 | 96.77 Neigh | 0.016974 | 0.016974 | 0.016974 | 0.0 | 0.35 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 0.73 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.1047 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 333303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333303 -9.9881582 -9.9881582 13.360361 -1.9578299 1.5227915 40.516121 -9.9881582 0 333400 -9.988843 -9.988843 -0.36224199 -2.6920249 1.0555713 0.54972758 -9.988843 0 333500 -9.9888454 -9.9888454 0.031710987 -0.17654279 0.15477265 0.1169031 -9.9888454 0 333600 -9.9888455 -9.9888455 -0.00041590182 -0.0035322209 0.0073193431 -0.0050348277 -9.9888455 0 333658 -9.9888455 -9.9888455 -4.623147e-07 1.1039812e-08 3.316081e-06 -4.7140649e-06 -9.9888455 0 Loop time of 2.45153 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 = -9.98815818186 -9.98884551353 -9.98884551353 Force two-norm initial, final = 0.108892 5.14816e-07 Force max component initial, final = 0.106331 1.53949e-07 Final line search alpha, max atom move = 0.5 7.69746e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3514 | 2.3514 | 2.3514 | 0.0 | 95.91 Neigh | 0.028641 | 0.028641 | 0.028641 | 0.0 | 1.17 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 0.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Other | | 0.05205 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 333658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333658 -9.982874 -9.982874 11.837099 -2.2590709 1.4466316 36.323737 -9.982874 0 333700 -9.98341 -9.98341 1.6705136 -0.60298778 6.1858545 -0.57132584 -9.98341 0 333800 -9.9834325 -9.9834325 -0.0051088423 0.048522978 -0.031110371 -0.032739134 -9.9834325 0 333900 -9.9834326 -9.9834326 -0.014967083 -0.037769754 0.027875396 -0.035006893 -9.9834326 0 334000 -9.9834327 -9.9834327 -0.022747082 -0.003549776 -0.029994139 -0.03469733 -9.9834327 0 334100 -9.9834327 -9.9834327 0.00080165966 0.0013001956 0.0014743352 -0.00036955188 -9.9834327 0 334200 -9.9834327 -9.9834327 -0.00085218329 -0.00043833123 -0.00054246106 -0.0015757576 -9.9834327 0 334300 -9.9834327 -9.9834327 -1.832508e-05 -5.5492284e-05 -6.0950827e-05 6.1467873e-05 -9.9834327 0 334364 -9.9834327 -9.9834327 5.2274352e-08 -2.5967381e-06 2.4936664e-06 2.5989472e-07 -9.9834327 0 Loop time of 4.89576 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 = -9.98287395855 -9.98343270037 -9.98343270037 Force two-norm initial, final = 0.0977332 8.31262e-08 Force max component initial, final = 0.0953763 2.2358e-08 Final line search alpha, max atom move = 0.5 1.1179e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7277 | 4.7277 | 4.7277 | 0.0 | 96.57 Neigh | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.52 Comm | 0.036279 | 0.036279 | 0.036279 | 0.0 | 0.74 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.1052 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 334364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334364 -9.9783683 -9.9783683 10.073935 -2.5381425 1.3333877 31.42656 -9.9783683 0 334400 -9.97877 -9.97877 0.20854985 0.48592424 0.13953321 0.00019210623 -9.97877 0 334500 -9.9787888 -9.9787888 0.058036255 0.17380117 -0.10056788 0.10087547 -9.9787888 0 334600 -9.9787889 -9.9787889 0.029028153 0.0203206 0.017997223 0.048766637 -9.9787889 0 334700 -9.9787889 -9.9787889 0.012690978 0.0050788657 0.0055714966 0.027422572 -9.9787889 0 334780 -9.9787889 -9.9787889 -1.2250712e-05 -0.00053791998 0.00052374774 -2.257989e-05 -9.9787889 0 Loop time of 2.94742 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97836833625 -9.97878887924 -9.97878887924 Force two-norm initial, final = 0.0846753 2.12381e-06 Force max component initial, final = 0.0825558 1.41375e-06 Final line search alpha, max atom move = 1 1.41375e-06 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8457 | 2.8457 | 2.8457 | 0.0 | 96.55 Neigh | 0.015935 | 0.015935 | 0.015935 | 0.0 | 0.54 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.74 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.02 Other | | 0.0632 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 334780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334780 -9.9746532 -9.9746532 8.2831825 -2.3087507 0.99249433 26.165804 -9.9746532 0 334800 -9.9749123 -9.9749123 -1.0860868 -5.1905488 3.7980719 -1.8657835 -9.9749123 0 334900 -9.974947 -9.974947 -0.0078602622 0.047653556 -0.013535903 -0.05769844 -9.974947 0 335000 -9.974947 -9.974947 0.0046059601 -0.0070848785 0.0083634765 0.012539282 -9.974947 0 335100 -9.974947 -9.974947 3.3236518e-05 0.0001550987 3.5678968e-05 -9.1068117e-05 -9.974947 0 335200 -9.974947 -9.974947 0.00014341467 0.00023987121 8.012867e-05 0.00011024413 -9.974947 0 335222 -9.974947 -9.974947 9.1580781e-07 1.4365912e-06 5.7775613e-06 -4.4667291e-06 -9.974947 0 Loop time of 3.2 on 1 procs for 442 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 = -9.97465316652 -9.97494704701 -9.97494704701 Force two-norm initial, final = 0.0705301 3.61268e-08 Force max component initial, final = 0.0687641 1.51882e-08 Final line search alpha, max atom move = 1 1.51882e-08 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0935 | 3.0935 | 3.0935 | 0.0 | 96.67 Neigh | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.47 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 0.72 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.02 Other | | 0.06786 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 335222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335222 -9.9717149 -9.9717149 6.5261071 -1.9652928 0.84992636 20.693688 -9.9717149 0 335300 -9.9718967 -9.9718967 -0.31963061 -0.3131667 -0.82481815 0.17909301 -9.9718967 0 335400 -9.9719009 -9.9719009 0.095891637 -0.014660846 0.52809564 -0.22575988 -9.9719009 0 335500 -9.9719016 -9.9719016 0.063146807 0.18491932 -0.14669131 0.15121241 -9.9719016 0 335600 -9.971902 -9.971902 0.010746566 -0.019266145 0.0020186853 0.049487156 -9.971902 0 335700 -9.9719021 -9.9719021 0.0054723591 0.0041495098 0.0011654121 0.011102156 -9.9719021 0 335800 -9.9719021 -9.9719021 -0.0032013327 -0.0052089194 -0.003465506 -0.00092957276 -9.9719021 0 335900 -9.9719021 -9.9719021 0.00018578156 -0.00029890682 0.00018518717 0.00067106434 -9.9719021 0 336000 -9.9719021 -9.9719021 -5.0391753e-05 3.5555151e-05 3.9946769e-05 -0.00022667718 -9.9719021 0 336097 -9.9719021 -9.9719021 3.212922e-05 1.4650397e-05 1.3091335e-05 6.8645929e-05 -9.9719021 0 Loop time of 6.01655 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97171489378 -9.97190207894 -9.97190207894 Force two-norm initial, final = 0.0558299 1.89433e-07 Force max component initial, final = 0.0544021 1.80465e-07 Final line search alpha, max atom move = 1 1.80465e-07 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8303 | 5.8303 | 5.8303 | 0.0 | 96.90 Neigh | 0.011531 | 0.011531 | 0.011531 | 0.0 | 0.19 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.02 Other | | 0.13 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 336097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336097 -9.9695293 -9.9695293 4.8795572 -1.4959129 0.63719489 15.497389 -9.9695293 0 336100 -9.9695374 -9.9695374 3.5525955 1.9167958 1.4488558 7.2921348 -9.9695374 0 336200 -9.9696328 -9.9696328 -0.063785756 -0.14057862 -0.16832454 0.11754589 -9.9696328 0 336300 -9.969634 -9.969634 0.011673701 -0.032749923 -0.065016624 0.13278765 -9.969634 0 336400 -9.9696346 -9.9696346 0.018291142 0.028745412 -0.021255526 0.047383539 -9.9696346 0 336500 -9.9696347 -9.9696347 -0.00024013843 0.0062104522 -0.016049809 0.0091189415 -9.9696347 0 336600 -9.9696348 -9.9696348 8.5142068e-05 0.00017264213 -0.00014539123 0.00022817531 -9.9696348 0 336700 -9.9696348 -9.9696348 0.00035006156 0.00050692737 -2.9873887e-06 0.00054624471 -9.9696348 0 336800 -9.9696348 -9.9696348 -1.3221254e-06 1.6127944e-06 -8.1935789e-06 2.6144083e-06 -9.9696348 0 336900 -9.9696348 -9.9696348 2.737504e-06 4.1530831e-06 1.9916904e-06 2.0677385e-06 -9.9696348 0 336914 -9.9696348 -9.9696348 -1.804714e-06 2.6240246e-06 -2.0489735e-06 -5.9891931e-06 -9.9696348 0 Loop time of 5.59215 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96952928631 -9.96963475261 -9.96963475261 Force two-norm initial, final = 0.0418069 1.81477e-08 Force max component initial, final = 0.0407529 1.57496e-08 Final line search alpha, max atom move = 1 1.57496e-08 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4192 | 5.4192 | 5.4192 | 0.0 | 96.91 Neigh | 0.01034 | 0.01034 | 0.01034 | 0.0 | 0.18 Comm | 0.040307 | 0.040307 | 0.040307 | 0.0 | 0.72 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02 Other | | 0.1211 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 336914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336914 -9.9680776 -9.9680776 3.3223753 -0.92644462 0.47067428 10.422896 -9.9680776 0 337000 -9.9681236 -9.9681236 0.20628352 0.065215133 0.46185745 0.091777981 -9.9681236 0 337100 -9.9681244 -9.9681244 0.083455492 0.17045794 0.023186097 0.056722442 -9.9681244 0 337200 -9.9681248 -9.9681248 0.11395899 -0.032738207 0.25843692 0.11617828 -9.9681248 0 337300 -9.9681251 -9.9681251 0.0046062146 -0.038204542 0.041547953 0.010475233 -9.9681251 0 337400 -9.9681252 -9.9681252 -0.0021138915 -0.0014064619 -0.0028953925 -0.0020398202 -9.9681252 0 337500 -9.9681252 -9.9681252 -0.00021512055 -0.0027128505 0.002399156 -0.00033166716 -9.9681252 0 337588 -9.9681252 -9.9681252 2.9995584e-05 -0.00024585637 0.00048141012 -0.00014556699 -9.9681252 0 Loop time of 4.66936 on 1 procs for 674 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 = -9.96807755571 -9.96812516778 -9.96812516778 Force two-norm initial, final = 0.0280906 1.49615e-06 Force max component initial, final = 0.0274146 1.26639e-06 Final line search alpha, max atom move = 1 1.26639e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5266 | 4.5266 | 4.5266 | 0.0 | 96.94 Neigh | 0.0076339 | 0.0076339 | 0.0076339 | 0.0 | 0.16 Comm | 0.033822 | 0.033822 | 0.033822 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.1004 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 337588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337588 -9.9673472 -9.9673472 1.5949617 -0.58990479 0.17893231 5.1958576 -9.9673472 0 337600 -9.9673569 -9.9673569 -0.16103668 -0.61368757 0.055889226 0.074688297 -9.9673569 0 337700 -9.9673591 -9.9673591 0.080401148 0.17462655 0.16378468 -0.097207786 -9.9673591 0 337800 -9.9673594 -9.9673594 0.049852198 0.087828994 0.077279702 -0.015552101 -9.9673594 0 337900 -9.9673594 -9.9673594 0.026647312 0.027849741 0.040899913 0.011192282 -9.9673594 0 338000 -9.9673594 -9.9673594 0.0052916728 0.0052503371 0.00041303387 0.010211647 -9.9673594 0 338100 -9.9673594 -9.9673594 0.0021913459 0.00088267349 0.0041554066 0.0015359576 -9.9673594 0 338200 -9.9673594 -9.9673594 -8.412659e-05 0.00044040535 -0.00025363241 -0.00043915271 -9.9673594 0 338295 -9.9673594 -9.9673594 4.1930829e-05 4.1795425e-05 4.1540791e-05 4.2456272e-05 -9.9673594 0 Loop time of 4.89808 on 1 procs for 707 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 = -9.96734715869 -9.96735941315 -9.96735941315 Force two-norm initial, final = 0.014038 2.34983e-07 Force max component initial, final = 0.0136683 1.11686e-07 Final line search alpha, max atom move = 0.5 5.58431e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7523 | 4.7523 | 4.7523 | 0.0 | 97.02 Neigh | 0.0039937 | 0.0039937 | 0.0039937 | 0.0 | 0.08 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 0.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.02 Other | | 0.1057 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338295 -9.9673227 -9.9673227 0.21417284 0.18869792 0.083458226 0.37036237 -9.9673227 0 338300 -9.9673227 -9.9673227 -0.0072682235 0.0048207543 0.013895568 -0.040520993 -9.9673227 0 338400 -9.9673227 -9.9673227 0.0046857782 0.004920262 0.0053180555 0.0038190172 -9.9673227 0 338500 -9.9673227 -9.9673227 0.0013443199 0.0014494877 0.0014468469 0.0011366251 -9.9673227 0 338600 -9.9673227 -9.9673227 5.1636692e-05 5.2921248e-05 4.875803e-05 5.3230798e-05 -9.9673227 0 338650 -9.9673227 -9.9673227 -7.6109969e-09 1.3694836e-08 -3.7540846e-08 1.0130189e-09 -9.9673227 0 Loop time of 2.4185 on 1 procs for 355 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 = -9.96732267734 -9.96732272954 -9.96732272954 Force two-norm initial, final = 0.00112734 6.928e-09 Force max component initial, final = 0.000974353 1.30101e-09 Final line search alpha, max atom move = 0.5 6.50507e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.348 | 2.348 | 2.348 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.71 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Other | | 0.05279 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338650 -9.9680047 -9.9680047 -1.4806125 0.39087955 -0.18013353 -4.6525835 -9.9680047 0 338700 -9.9680134 -9.9680134 -0.27228261 -0.42494062 -0.36898622 -0.022920978 -9.9680134 0 338800 -9.9680142 -9.9680142 -0.0034737177 -0.2399602 0.11583693 0.11370212 -9.9680142 0 338900 -9.9680144 -9.9680144 0.034813717 0.031685478 0.081283838 -0.0085281645 -9.9680144 0 339000 -9.9680144 -9.9680144 -0.01492503 -0.0061497356 -0.011889259 -0.026736096 -9.9680144 0 339100 -9.9680144 -9.9680144 0.0010854161 -0.0013633881 0.0079214098 -0.0033017733 -9.9680144 0 339200 -9.9680144 -9.9680144 0.0024588115 -0.0024673418 0.0043223952 0.0055213811 -9.9680144 0 339300 -9.9680144 -9.9680144 -0.0010349545 -0.0010813838 -0.0010442361 -0.00097924368 -9.9680144 0 339400 -9.9680144 -9.9680144 -0.00028051015 -0.00030558647 -0.00022711724 -0.00030882673 -9.9680144 0 339500 -9.9680144 -9.9680144 1.248398e-05 -2.0614817e-05 -1.3377926e-05 7.1444683e-05 -9.9680144 0 339502 -9.9680144 -9.9680144 -5.1471617e-06 8.1054866e-07 7.8628492e-06 -2.4114883e-05 -9.9680144 0 Loop time of 5.92582 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96800466533 -9.96801442149 -9.96801442149 Force two-norm initial, final = 0.012523 6.97107e-08 Force max component initial, final = 0.0122402 6.34422e-08 Final line search alpha, max atom move = 1 6.34422e-08 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7518 | 5.7518 | 5.7518 | 0.0 | 97.06 Neigh | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.04 Comm | 0.042004 | 0.042004 | 0.042004 | 0.0 | 0.71 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.1284 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 339502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339502 -9.9694053 -9.9694053 -2.8898874 0.89420783 -0.37503645 -9.1888335 -9.9694053 0 339600 -9.9694453 -9.9694453 0.15365989 0.044352389 0.27860925 0.13801804 -9.9694453 0 339700 -9.9694456 -9.9694456 0.10964314 -0.046059632 0.2963595 0.07862955 -9.9694456 0 339800 -9.9694457 -9.9694457 0.020709399 -0.027039917 0.056684597 0.032483518 -9.9694457 0 339900 -9.9694457 -9.9694457 -0.0002222233 0.0043290347 -0.004924793 -7.0911545e-05 -9.9694457 0 340000 -9.9694457 -9.9694457 -0.00054283157 -0.0015094751 -1.8353231e-05 -0.00010066641 -9.9694457 0 340100 -9.9694457 -9.9694457 -0.00073514378 -0.0006202861 0.0012337152 -0.0028188604 -9.9694457 0 340200 -9.9694457 -9.9694457 -0.00013922279 9.475328e-05 -0.00041917824 -9.3243405e-05 -9.9694457 0 340208 -9.9694457 -9.9694457 -2.6810106e-06 -1.5147609e-06 -2.9130696e-06 -3.6152013e-06 -9.9694457 0 Loop time of 4.93545 on 1 procs for 706 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 = -9.96940531961 -9.96944570265 -9.96944570265 Force two-norm initial, final = 0.0247898 6.09017e-07 Force max component initial, final = 0.0241726 1.20774e-07 Final line search alpha, max atom move = 0.5 6.03868e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7852 | 4.7852 | 4.7852 | 0.0 | 96.96 Neigh | 0.0079105 | 0.0079105 | 0.0079105 | 0.0 | 0.16 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 0.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.02 Other | | 0.1059 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 340208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340208 -9.971533 -9.971533 -4.335131 1.2988706 -0.55831312 -13.74595 -9.971533 0 340300 -9.9716238 -9.9716238 -0.88063448 -1.1274564 -1.3147937 -0.19965331 -9.9716238 0 340400 -9.9716252 -9.9716252 0.0089008855 -0.042983935 0.053569396 0.016117195 -9.9716252 0 340500 -9.9716253 -9.9716253 0.010010565 0.01364055 0.010333694 0.0060574504 -9.9716253 0 340600 -9.9716253 -9.9716253 0.00038075665 -0.00041199869 0.00036281513 0.0011914535 -9.9716253 0 340700 -9.9716253 -9.9716253 -1.5705865e-05 -6.4829586e-05 0.00050590048 -0.00048818849 -9.9716253 0 340800 -9.9716253 -9.9716253 -2.290516e-05 -8.3937288e-05 5.6723012e-06 9.5495077e-06 -9.9716253 0 340846 -9.9716253 -9.9716253 3.1523596e-05 5.9435709e-06 6.8996471e-05 1.9630746e-05 -9.9716253 0 Loop time of 4.39045 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97153300144 -9.97162525172 -9.97162525172 Force two-norm initial, final = 0.0370746 1.89825e-07 Force max component initial, final = 0.0361558 1.81447e-07 Final line search alpha, max atom move = 1 1.81447e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2531 | 4.2531 | 4.2531 | 0.0 | 96.87 Neigh | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 0.23 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 0.74 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.02 Other | | 0.09417 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 340846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340846 -9.9744105 -9.9744105 -5.7930509 1.5520868 -0.74555489 -18.185685 -9.9744105 0 340900 -9.9745715 -9.9745715 0.42078022 0.068992722 0.5542021 0.63914583 -9.9745715 0 341000 -9.9745753 -9.9745753 0.09038296 0.12189029 0.048762824 0.10049577 -9.9745753 0 341100 -9.9745754 -9.9745754 -0.017168285 -0.038761008 0.013555794 -0.02629964 -9.9745754 0 341200 -9.9745754 -9.9745754 0.0007335741 0.00041434634 0.00078333516 0.0010030408 -9.9745754 0 341300 -9.9745754 -9.9745754 0.00035507916 0.00017376282 0.00025852718 0.00063294749 -9.9745754 0 341340 -9.9745754 -9.9745754 0.00013869911 0.00040836458 7.8972273e-07 6.9430208e-06 -9.9745754 0 Loop time of 3.35493 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97441046817 -9.9745753831 -9.9745753831 Force two-norm initial, final = 0.0490115 1.111e-06 Force max component initial, final = 0.0478238 1.07357e-06 Final line search alpha, max atom move = 1 1.07357e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2483 | 3.2483 | 3.2483 | 0.0 | 96.82 Neigh | 0.0099235 | 0.0099235 | 0.0099235 | 0.0 | 0.30 Comm | 0.024432 | 0.024432 | 0.024432 | 0.0 | 0.73 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.02 Other | | 0.07165 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 341340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341340 -9.9780617 -9.9780617 -7.1600943 1.8687097 -0.90204476 -22.446948 -9.9780617 0 341400 -9.9783122 -9.9783122 0.16182823 0.11286743 0.053167003 0.31945025 -9.9783122 0 341500 -9.9783184 -9.9783184 0.012874619 0.010142657 0.010863075 0.017618124 -9.9783184 0 341600 -9.9783185 -9.9783185 -0.00021526548 0.004002559 0.0091953016 -0.013843657 -9.9783185 0 341700 -9.9783185 -9.9783185 -0.00015947722 -0.00019519436 1.1052301e-05 -0.00029428961 -9.9783185 0 341800 -9.9783185 -9.9783185 6.3359773e-05 0.000362395 -7.8102205e-05 -9.4213474e-05 -9.9783185 0 341900 -9.9783185 -9.9783185 -1.571211e-06 9.1291307e-07 -9.9580458e-06 4.3314999e-06 -9.9783185 0 342000 -9.9783185 -9.9783185 3.7763384e-09 -1.1783314e-08 1.3551361e-08 9.5609683e-09 -9.9783185 0 342055 -9.9783185 -9.9783185 -2.8484867e-10 -4.5781638e-10 -3.2346762e-10 -7.326202e-11 -9.9783185 0 Loop time of 4.96167 on 1 procs for 715 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 = -9.97806170876 -9.9783185073 -9.9783185073 Force two-norm initial, final = 0.0604838 3.35477e-11 Force max component initial, final = 0.0590135 5.93332e-12 Final line search alpha, max atom move = 0.5 2.96666e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7972 | 4.7972 | 4.7972 | 0.0 | 96.69 Neigh | 0.019695 | 0.019695 | 0.019695 | 0.0 | 0.40 Comm | 0.036433 | 0.036433 | 0.036433 | 0.0 | 0.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.1074 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 342055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342055 -9.9824984 -9.9824984 -8.37713 2.1063367 -0.97503562 -26.262691 -9.9824984 0 342100 -9.9828405 -9.9828405 -0.1235116 1.1820367 1.07977 -2.6323415 -9.9828405 0 342200 -9.9828602 -9.9828602 -0.054122873 -0.10407373 -0.0090931031 -0.049201783 -9.9828602 0 342300 -9.982861 -9.982861 -0.25004498 -0.038589591 -0.31979175 -0.3917536 -9.982861 0 342400 -9.9828614 -9.9828614 -0.027895991 -0.014407033 -0.1027567 0.033475766 -9.9828614 0 342500 -9.9828617 -9.9828617 -0.012206638 0.012698076 -0.035051099 -0.014266891 -9.9828617 0 342600 -9.9828617 -9.9828617 0.0035208378 0.00094754736 0.017478772 -0.0078638059 -9.9828617 0 342700 -9.9828617 -9.9828617 8.5297421e-05 -0.00040218593 7.4944839e-05 0.00058313335 -9.9828617 0 342770 -9.9828617 -9.9828617 1.9013684e-05 5.9880793e-05 0.00019315815 -0.0001959979 -9.9828617 0 Loop time of 4.86625 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 = -9.98249835905 -9.98286170192 -9.98286170192 Force two-norm initial, final = 0.0707599 8.0746e-07 Force max component initial, final = 0.0690217 5.15113e-07 Final line search alpha, max atom move = 1 5.15113e-07 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7102 | 4.7102 | 4.7102 | 0.0 | 96.79 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.31 Comm | 0.035401 | 0.035401 | 0.035401 | 0.0 | 0.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.1045 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 342770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342770 -9.9877009 -9.9877009 -9.7091749 1.8814328 -1.1002882 -29.908669 -9.9877009 0 342800 -9.9881368 -9.9881368 0.50625735 0.65043652 0.40229502 0.4660405 -9.9881368 0 342900 -9.988181 -9.988181 0.083233256 0.11294726 0.01238513 0.12436738 -9.988181 0 343000 -9.9881814 -9.9881814 0.0039646284 -0.0181701 0.033044779 -0.002980794 -9.9881814 0 343100 -9.9881814 -9.9881814 0.0051963425 0.0033562874 0.0017522016 0.010480539 -9.9881814 0 343200 -9.9881814 -9.9881814 -0.013026782 -0.015119632 -0.014029909 -0.0099308054 -9.9881814 0 343300 -9.9881814 -9.9881814 -4.968077e-06 4.6659982e-06 7.6196535e-06 -2.7189883e-05 -9.9881814 0 Loop time of 3.653 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98770094105 -9.98818141343 -9.98818141343 Force two-norm initial, final = 0.0804778 1.51319e-07 Force max component initial, final = 0.0785724 7.14312e-08 Final line search alpha, max atom move = 1 7.14312e-08 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5169 | 3.5169 | 3.5169 | 0.0 | 96.27 Neigh | 0.028426 | 0.028426 | 0.028426 | 0.0 | 0.78 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 0.77 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.02 Other | | 0.07899 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 343300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343300 -9.9935987 -9.9935987 -10.738296 1.6954097 -1.1974671 -32.712831 -9.9935987 0 343400 -9.9941836 -9.9941836 -0.067391075 -0.054450254 -0.082312544 -0.065410428 -9.9941836 0 343500 -9.9941844 -9.9941844 -0.01336094 -0.041872091 -0.0033190026 0.0051082724 -9.9941844 0 343600 -9.9941845 -9.9941845 -0.014883286 -0.035132466 0.005591158 -0.015108552 -9.9941845 0 343700 -9.9941845 -9.9941845 1.8619536e-05 0.00031194089 0.00032868713 -0.00058476941 -9.9941845 0 343727 -9.9941845 -9.9941845 -1.0423811e-05 1.1433569e-06 1.5068401e-05 -4.7483191e-05 -9.9941845 0 Loop time of 3.05764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.9935986615 -9.99418453326 -9.99418453326 Force two-norm initial, final = 0.0879718 2.21607e-07 Force max component initial, final = 0.0858997 1.24689e-07 Final line search alpha, max atom move = 0.5 6.23447e-08 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9387 | 2.9387 | 2.9387 | 0.0 | 96.11 Neigh | 0.029139 | 0.029139 | 0.029139 | 0.0 | 0.95 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 0.77 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.02 Other | | 0.06565 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 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 : 343727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343727 -9.9999902 -9.9999902 -11.560299 1.149899 -1.0742446 -34.75655 -9.9999902 0 343800 -10.00064 -10.00064 0.39905467 0.14167451 1.437132 -0.38164248 -10.00064 0 343900 -10.000649 -10.000649 -0.035095988 -0.019242336 -0.02058238 -0.065463247 -10.000649 0 344000 -10.000649 -10.000649 0.018918758 0.00037706325 -0.02250299 0.078882202 -10.000649 0 344100 -10.000649 -10.000649 0.030593635 0.027022878 0.035397625 0.029360402 -10.000649 0 344200 -10.000649 -10.000649 0.0061555474 0.0015870378 0.0077873505 0.0090922539 -10.000649 0 344300 -10.000649 -10.000649 0.00095930895 0.00086651191 -0.0059350775 0.0079464924 -10.000649 0 344400 -10.000649 -10.000649 0.0005972494 0.0033868975 0.0010220723 -0.0026172216 -10.000649 0 344500 -10.000649 -10.000649 0.00012797732 0.00045088467 -4.6403499e-05 -2.0549221e-05 -10.000649 0 344593 -10.000649 -10.000649 -9.8376027e-05 -8.3487881e-05 -0.00014721614 -6.4424065e-05 -10.000649 0 Loop time of 6.09722 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99999016025 -10.0006490403 -10.0006490403 Force two-norm initial, final = 0.0933242 5.78247e-07 Force max component initial, final = 0.0912214 3.86206e-07 Final line search alpha, max atom move = 1 3.86206e-07 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8755 | 5.8755 | 5.8755 | 0.0 | 96.36 Neigh | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.72 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.02 Other | | 0.1308 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 344593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344593 -10.006502 -10.006502 -11.190345 0.59479522 -0.55756908 -33.608262 -10.006502 0 344600 -10.006933 -10.006933 -0.44357829 -4.0457066 2.1178106 0.5971611 -10.006933 0 344700 -10.007136 -10.007136 -0.078809963 -0.63811662 -0.62788153 1.0295683 -10.007136 0 344800 -10.007141 -10.007141 0.11044963 0.018607974 0.04176413 0.27097679 -10.007141 0 344900 -10.007141 -10.007141 0.14965596 0.13926413 0.16245244 0.14725131 -10.007141 0 345000 -10.007142 -10.007142 -0.010779688 -0.084206492 -0.020484548 0.072351975 -10.007142 0 345100 -10.007142 -10.007142 0.0024331126 0.0030272207 -0.0022452416 0.0065173587 -10.007142 0 345200 -10.007142 -10.007142 -0.00020258826 -7.3791983e-07 -0.00041197681 -0.00019505003 -10.007142 0 345299 -10.007142 -10.007142 1.1318578e-08 3.7998377e-07 -2.3978596e-07 -1.0624207e-07 -10.007142 0 Loop time of 4.77904 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 = -10.006502238 -10.007141608 -10.007141608 Force two-norm initial, final = 0.0902454 2.31713e-08 Force max component initial, final = 0.0881624 5.64409e-09 Final line search alpha, max atom move = 0.5 2.82205e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6161 | 4.6161 | 4.6161 | 0.0 | 96.59 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 0.48 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1032 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345299 -10.012468 -10.012468 -10.290386 -0.65909574 -0.17319631 -30.038865 -10.012468 0 345300 -10.012488 -10.012488 4.1784746 6.5738556 6.5655605 -0.60399225 -10.012488 0 345400 -10.012972 -10.012972 0.077138754 -0.055757946 0.2984575 -0.011283295 -10.012972 0 345500 -10.012974 -10.012974 0.12680675 0.23610195 0.094667532 0.049650765 -10.012974 0 345600 -10.012976 -10.012976 0.043894366 0.018233191 0.096315174 0.017134732 -10.012976 0 345700 -10.012977 -10.012977 -0.040961934 -0.071708478 -0.040664656 -0.010512667 -10.012977 0 345800 -10.012978 -10.012978 0.013982922 0.020510847 0.020855236 0.00058268189 -10.012978 0 345900 -10.012978 -10.012978 -0.0018152838 -0.0058238951 -0.00051815305 0.00089619659 -10.012978 0 346000 -10.012978 -10.012978 0.0080288529 0.015641877 0.008500404 -5.5722549e-05 -10.012978 0 346100 -10.012978 -10.012978 -9.6611417e-05 4.7800894e-05 0.00023657092 -0.00057420606 -10.012978 0 346200 -10.012978 -10.012978 -0.00013968277 -0.00021097311 -6.5366442e-05 -0.00014270876 -10.012978 0 346300 -10.012978 -10.012978 -5.4258277e-06 -1.5645773e-05 8.9102425e-07 -1.522734e-06 -10.012978 0 346356 -10.012978 -10.012978 1.6104308e-09 7.4270659e-09 1.1001077e-08 -1.359685e-08 -10.012978 0 Loop time of 7.29915 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 = -10.0124678629 -10.0129775167 -10.0129775167 Force two-norm initial, final = 0.08065 2.71775e-09 Force max component initial, final = 0.0787613 7.34104e-10 Final line search alpha, max atom move = 0.5 3.67052e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0658 | 7.0658 | 7.0658 | 0.0 | 96.80 Neigh | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.29 Comm | 0.053156 | 0.053156 | 0.053156 | 0.0 | 0.73 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.02 Other | | 0.1576 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 346356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346356 -10.016999 -10.016999 -7.6743367 -1.8743136 0.90771474 -22.056411 -10.016999 0 346400 -10.017251 -10.017251 0.4191892 0.36640585 0.37674968 0.51441206 -10.017251 0 346500 -10.017269 -10.017269 -0.44224973 -0.87306835 -0.0037321139 -0.44994872 -10.017269 0 346600 -10.017273 -10.017273 0.014690314 0.25974205 -0.025545189 -0.19012592 -10.017273 0 346700 -10.017273 -10.017273 0.10616895 -0.0018737773 0.14484504 0.1755356 -10.017273 0 346800 -10.017273 -10.017273 -0.011569045 0.022134342 -0.009099533 -0.047741943 -10.017273 0 346900 -10.017273 -10.017273 -0.0089084924 -0.011399286 -0.0065860534 -0.008740138 -10.017273 0 347000 -10.017273 -10.017273 -0.001610067 -0.0010611679 -0.0019556649 -0.0018133684 -10.017273 0 347100 -10.017273 -10.017273 0.00058810975 0.00044554151 0.00055942473 0.00075936302 -10.017273 0 347200 -10.017273 -10.017273 -0.00041756447 -0.00014307907 -0.00021343232 -0.00089618202 -10.017273 0 347267 -10.017273 -10.017273 -0.0012257621 -0.0014684974 -0.0014003159 -0.00080847306 -10.017273 0 Loop time of 6.37097 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0169993682 -10.0172733934 -10.0172733934 Force two-norm initial, final = 0.059477 5.75578e-06 Force max component initial, final = 0.0578072 3.84737e-06 Final line search alpha, max atom move = 1 3.84737e-06 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1686 | 6.1686 | 6.1686 | 0.0 | 96.82 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.28 Comm | 0.046172 | 0.046172 | 0.046172 | 0.0 | 0.72 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.02 Other | | 0.1368 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347267 -10.019177 -10.019177 -3.6621603 -3.0641195 2.2603686 -10.18273 -10.019177 0 347300 -10.01923 -10.01923 -0.016374312 -0.69600121 0.62039375 0.026484516 -10.01923 0 347400 -10.019234 -10.019234 -0.056800995 -0.10902364 -0.10777808 0.046398735 -10.019234 0 347500 -10.019234 -10.019234 0.056787681 0.039736257 0.057567007 0.073059778 -10.019234 0 347600 -10.019234 -10.019234 -0.0012141888 0.0023295318 0.006487246 -0.012459344 -10.019234 0 347700 -10.019234 -10.019234 -0.016970937 -0.010541529 -0.021191207 -0.019180076 -10.019234 0 347800 -10.019234 -10.019234 0.003241457 0.0031313526 0.006885071 -0.00029205264 -10.019234 0 347900 -10.019234 -10.019234 0.00014356842 0.00065170307 -0.00043077513 0.00020977732 -10.019234 0 347941 -10.019234 -10.019234 -4.3770521e-05 0.00056786624 -0.00072431988 2.5142075e-05 -10.019234 0 Loop time of 4.58689 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0191769493 -10.0192336951 -10.0192336951 Force two-norm initial, final = 0.0291105 2.42562e-06 Force max component initial, final = 0.0266797 1.89742e-06 Final line search alpha, max atom move = 1 1.89742e-06 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4454 | 4.4454 | 4.4454 | 0.0 | 96.92 Neigh | 0.0096037 | 0.0096037 | 0.0096037 | 0.0 | 0.21 Comm | 0.032978 | 0.032978 | 0.032978 | 0.0 | 0.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.09792 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 347941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347941 -10.018561 -10.018561 1.0917447 -4.1313545 3.6531794 3.7534093 -10.018561 0 348000 -10.018569 -10.018569 0.21047272 0.15817451 0.12744422 0.34579944 -10.018569 0 348100 -10.01857 -10.01857 -0.019109468 0.012762873 0.037705292 -0.10779657 -10.01857 0 348200 -10.01857 -10.01857 0.0021115123 -0.010808935 -0.015555573 0.032699045 -10.01857 0 348300 -10.01857 -10.01857 -5.270223e-05 0.0039195083 -0.0033513807 -0.00072623429 -10.01857 0 348400 -10.01857 -10.01857 -0.0036057982 -0.0018786993 -0.0077138896 -0.0012248058 -10.01857 0 348500 -10.01857 -10.01857 0.00010141467 -0.00038197365 0.0014899498 -0.00080373218 -10.01857 0 348600 -10.01857 -10.01857 4.9649386e-05 4.2836064e-05 -7.8548728e-06 0.00011396697 -10.01857 0 348606 -10.01857 -10.01857 -2.1677218e-06 4.1425603e-06 -2.1348587e-05 1.0702861e-05 -10.01857 0 Loop time of 4.60847 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 = -10.018561245 -10.0185697548 -10.0185697548 Force two-norm initial, final = 0.0176173 7.23356e-08 Force max component initial, final = 0.0108231 5.59247e-08 Final line search alpha, max atom move = 1 5.59247e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4737 | 4.4737 | 4.4737 | 0.0 | 97.07 Neigh | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.04 Comm | 0.032943 | 0.032943 | 0.032943 | 0.0 | 0.71 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.09905 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 348606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348606 -10.015563 -10.015563 5.5433468 -4.838504 4.875017 16.593527 -10.015563 0 348700 -10.015697 -10.015697 0.70677802 0.78022756 0.85882993 0.48127657 -10.015697 0 348800 -10.015699 -10.015699 -0.073413234 -0.038423092 -0.077633913 -0.1041827 -10.015699 0 348900 -10.015699 -10.015699 0.033807471 0.033262729 0.068111921 4.7761589e-05 -10.015699 0 349000 -10.015699 -10.015699 0.031646291 0.039510196 0.034827869 0.020600807 -10.015699 0 349100 -10.015699 -10.015699 -0.00021148816 0.001798875 -0.00041655828 -0.0020167812 -10.015699 0 349200 -10.015699 -10.015699 0.00071988563 -8.7396914e-05 -0.0005360877 0.0027831415 -10.015699 0 349300 -10.015699 -10.015699 0.00022664155 0.0010173884 -0.00085458166 0.00051711791 -10.015699 0 349317 -10.015699 -10.015699 1.5110686e-06 -4.9017456e-06 4.0495288e-05 -3.1060336e-05 -10.015699 0 Loop time of 4.82663 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 = -10.015562724 -10.0156988633 -10.0156988633 Force two-norm initial, final = 0.0480397 3.64088e-07 Force max component initial, final = 0.0434725 1.061e-07 Final line search alpha, max atom move = 0.5 5.305e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.675 | 4.675 | 4.675 | 0.0 | 96.86 Neigh | 0.011128 | 0.011128 | 0.011128 | 0.0 | 0.23 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 0.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.02 Other | | 0.1043 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 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 : 349317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349317 -10.011146 -10.011146 8.5723329 -4.7830106 5.3674988 25.13251 -10.011146 0 349400 -10.011445 -10.011445 0.057267148 0.025732155 0.095004861 0.051064428 -10.011445 0 349500 -10.011446 -10.011446 0.094625081 0.13247302 0.11008357 0.041318652 -10.011446 0 349600 -10.011446 -10.011446 -0.0030927857 -0.0053824193 -0.012123824 0.0082278857 -10.011446 0 349640 -10.011446 -10.011446 -0.0016089154 -0.00027721416 -0.001375796 -0.003173736 -10.011446 0 Loop time of 2.21647 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0111462962 -10.0114464673 -10.0114464673 Force two-norm initial, final = 0.0700581 9.10629e-06 Force max component initial, final = 0.0658559 8.31573e-06 Final line search alpha, max atom move = 1 8.31573e-06 Iterations, force evaluations = 323 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1405 | 2.1405 | 2.1405 | 0.0 | 96.57 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.52 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 0.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.04761 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 349640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349640 -10.007704 -10.007704 7.1843667 1.5481456 -0.65281985 20.657774 -10.007704 0 349700 -10.007904 -10.007904 0.82535374 -0.98112099 1.6353053 1.8218769 -10.007904 0 349800 -10.007907 -10.007907 -0.014076208 -0.0088839788 -0.016246284 -0.017098362 -10.007907 0 349900 -10.007907 -10.007907 -0.0060345614 -0.010879716 -0.0019309161 -0.005293052 -10.007907 0 350000 -10.007907 -10.007907 -0.00053957445 0.00028441553 -0.0014129467 -0.00049019218 -10.007907 0 350100 -10.007907 -10.007907 0.0033794748 0.0049199016 0.0024842371 0.0027342859 -10.007907 0 350200 -10.007907 -10.007907 -2.9082632e-06 -3.293209e-05 8.3011761e-06 1.5906124e-05 -10.007907 0 350268 -10.007907 -10.007907 1.4618255e-05 -7.9719182e-05 0.00019735083 -7.3776881e-05 -10.007907 0 Loop time of 4.31256 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0077041291 -10.0079068445 -10.0079068445 Force two-norm initial, final = 0.0556414 5.92029e-07 Force max component initial, final = 0.0541466 5.17434e-07 Final line search alpha, max atom move = 1 5.17434e-07 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1729 | 4.1729 | 4.1729 | 0.0 | 96.76 Neigh | 0.015581 | 0.015581 | 0.015581 | 0.0 | 0.36 Comm | 0.031321 | 0.031321 | 0.031321 | 0.0 | 0.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.09188 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350268 -10.002381 -10.002381 10.662769 -4.1245642 4.5168605 31.596011 -10.002381 0 350300 -10.002794 -10.002794 0.51555339 -0.28154312 0.85478169 0.97342161 -10.002794 0 350400 -10.002819 -10.002819 0.86899337 1.7655 -0.39861388 1.240094 -10.002819 0 350500 -10.002824 -10.002824 -0.16221262 -0.12835712 -0.34909253 -0.0091882008 -10.002824 0 350600 -10.002825 -10.002825 -0.089400036 -0.17480594 -0.10151463 0.0081204583 -10.002825 0 350700 -10.002825 -10.002825 -0.0035418338 -0.082118239 0.032592311 0.038900426 -10.002825 0 350800 -10.002825 -10.002825 0.018208247 0.051378936 -0.0040212088 0.0072670147 -10.002825 0 350900 -10.002825 -10.002825 0.0048281175 0.0040361147 -0.00044757576 0.010895813 -10.002825 0 351000 -10.002825 -10.002825 -0.0054143997 -0.00063262458 -0.0074283309 -0.0081822434 -10.002825 0 351100 -10.002825 -10.002825 -0.0035596434 0.0012642316 -0.0010836481 -0.010859514 -10.002825 0 351200 -10.002825 -10.002825 0.00012888899 -6.0343578e-05 0.00075030416 -0.0003032936 -10.002825 0 351259 -10.002825 -10.002825 5.7968529e-06 4.3102524e-05 -1.4231155e-06 -2.428885e-05 -10.002825 0 Loop time of 6.71706 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 = -10.0023806319 -10.0028248163 -10.0028248163 Force two-norm initial, final = 0.0862788 1.57114e-07 Force max component initial, final = 0.0828383 1.13064e-07 Final line search alpha, max atom move = 1 1.13064e-07 Iterations, force evaluations = 991 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5026 | 6.5026 | 6.5026 | 0.0 | 96.81 Neigh | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.29 Comm | 0.048945 | 0.048945 | 0.048945 | 0.0 | 0.73 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.1444 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48357 ave 48357 max 48357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48357 Ave neighs/atom = 416.871 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 : 351259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351259 -9.9975574 -9.9975574 10.035303 -4.0946202 4.0777692 30.122761 -9.9975574 0 351300 -9.9979481 -9.9979481 3.0012207 0.89977976 5.2440019 2.8598803 -9.9979481 0 351400 -9.9979649 -9.9979649 0.31995059 0.1318548 0.16235752 0.66563945 -9.9979649 0 351500 -9.9979658 -9.9979658 0.11753795 0.077870202 0.10988032 0.16486332 -9.9979658 0 351600 -9.997966 -9.997966 0.050278146 0.020324178 0.076440043 0.054070217 -9.997966 0 351700 -9.997966 -9.997966 -0.0021213206 0.0095541079 -0.0049293748 -0.010988695 -9.997966 0 351709 -9.997966 -9.997966 -0.0011616621 -0.0018105926 -0.00096241122 -0.00071198265 -9.997966 0 Loop time of 3.18512 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99755739855 -9.99796604675 -9.99796604675 Force two-norm initial, final = 0.0822827 7.0527e-06 Force max component initial, final = 0.0790058 4.75107e-06 Final line search alpha, max atom move = 1 4.75107e-06 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0791 | 3.0791 | 3.0791 | 0.0 | 96.67 Neigh | 0.013102 | 0.013102 | 0.013102 | 0.0 | 0.41 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 0.73 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.02 Other | | 0.06899 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 351709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351709 -9.9933117 -9.9933117 9.1529108 -3.3244996 3.5275093 27.255723 -9.9933117 0 351800 -9.9936349 -9.9936349 -0.74715888 -0.010020309 -1.454407 -0.77704932 -9.9936349 0 351900 -9.9936418 -9.9936418 -0.053236756 0.14719011 -0.095051915 -0.21184846 -9.9936418 0 352000 -9.9936422 -9.9936422 0.0074758272 0.033083936 0.041820028 -0.052476483 -9.9936422 0 352100 -9.9936423 -9.9936423 -0.026578994 -0.024046583 0.0050239008 -0.060714299 -9.9936423 0 352200 -9.9936423 -9.9936423 -0.027738316 -0.034076183 -0.0027709503 -0.046367814 -9.9936423 0 352300 -9.9936423 -9.9936423 -0.0042961978 -0.0038816971 -0.0060953749 -0.0029115215 -9.9936423 0 352400 -9.9936423 -9.9936423 -0.012743938 -0.0022317625 -0.012659943 -0.023340108 -9.9936423 0 352500 -9.9936423 -9.9936423 0.0093450066 0.0078567359 -0.0029757333 0.023154017 -9.9936423 0 352600 -9.9936423 -9.9936423 -0.0012635655 -0.00011563401 -0.0010417432 -0.0026333193 -9.9936423 0 352700 -9.9936423 -9.9936423 0.00019838393 0.00010034137 0.00021295542 0.000281855 -9.9936423 0 352712 -9.9936423 -9.9936423 -0.00023414775 -7.6452548e-05 -0.00052120956 -0.00010478115 -9.9936423 0 Loop time of 6.82871 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 = -9.9933117305 -9.9936423496 -9.9936423496 Force two-norm initial, final = 0.07425 1.4274e-06 Force max component initial, final = 0.0715125 1.36794e-06 Final line search alpha, max atom move = 1 1.36794e-06 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6118 | 6.6118 | 6.6118 | 0.0 | 96.82 Neigh | 0.01875 | 0.01875 | 0.01875 | 0.0 | 0.27 Comm | 0.049752 | 0.049752 | 0.049752 | 0.0 | 0.73 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.02 Other | | 0.147 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352712 -9.9897822 -9.9897822 7.5618541 -3.0457558 2.7998693 22.931449 -9.9897822 0 352800 -9.9900163 -9.9900163 -1.0693397 -0.59500429 -1.1442239 -1.4687908 -9.9900163 0 352900 -9.9900173 -9.9900173 0.10863259 0.12138724 0.086253684 0.11825683 -9.9900173 0 353000 -9.9900173 -9.9900173 0.0026144639 0.0034651412 0.0043882975 -1.0046963e-05 -9.9900173 0 353100 -9.9900173 -9.9900173 -0.00029339442 0.00019603129 -0.00015678456 -0.00091942999 -9.9900173 0 353200 -9.9900173 -9.9900173 0.00029998108 0.0006719769 0.00038956041 -0.00016159406 -9.9900173 0 353254 -9.9900173 -9.9900173 -2.1845688e-05 -5.5265124e-05 -8.0293746e-05 7.0021805e-05 -9.9900173 0 Loop time of 3.62574 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98978215579 -9.99001727777 -9.99001727777 Force two-norm initial, final = 0.0624961 4.39424e-07 Force max component initial, final = 0.0601875 2.108e-07 Final line search alpha, max atom move = 1 2.108e-07 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.505 | 3.505 | 3.505 | 0.0 | 96.67 Neigh | 0.014553 | 0.014553 | 0.014553 | 0.0 | 0.40 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 0.74 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.07874 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 353254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353254 -9.9870177 -9.9870177 6.1850533 -2.2725315 2.2843572 18.543334 -9.9870177 0 353300 -9.9871627 -9.9871627 0.020558418 -0.22653038 0.27550916 0.012696475 -9.9871627 0 353400 -9.9871673 -9.9871673 -0.02003914 -0.018946409 0.018190492 -0.059361503 -9.9871673 0 353500 -9.9871673 -9.9871673 0.012820884 0.007193203 0.018363123 0.012906326 -9.9871673 0 353600 -9.9871673 -9.9871673 -0.00014876035 -0.00026269955 -0.0003294408 0.00014585931 -9.9871673 0 353609 -9.9871673 -9.9871673 3.43724e-07 5.6376389e-06 -2.8504926e-06 -1.7559743e-06 -9.9871673 0 Loop time of 2.47482 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 = -9.98701771442 -9.98716731259 -9.98716731259 Force two-norm initial, final = 0.0504318 3.38979e-07 Force max component initial, final = 0.0486845 8.78809e-08 Final line search alpha, max atom move = 0.5 4.39404e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3897 | 2.3897 | 2.3897 | 0.0 | 96.56 Neigh | 0.013282 | 0.013282 | 0.013282 | 0.0 | 0.54 Comm | 0.018238 | 0.018238 | 0.018238 | 0.0 | 0.74 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Other | | 0.05309 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 353609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353609 -9.9850384 -9.9850384 4.3270015 -1.6283604 1.6030078 13.006357 -9.9850384 0 353700 -9.9851113 -9.9851113 -0.39594464 -0.63402463 0.14403428 -0.69784355 -9.9851113 0 353800 -9.9851145 -9.9851145 -0.0090831446 0.24765812 0.28344707 -0.55835463 -9.9851145 0 353900 -9.9851151 -9.9851151 0.083727595 0.027763172 0.21842262 0.0049969905 -9.9851151 0 354000 -9.9851154 -9.9851154 -0.0075752599 0.081253854 -0.084248547 -0.019731087 -9.9851154 0 354100 -9.9851154 -9.9851154 0.0025368974 -0.0064070194 0.013941662 7.6049739e-05 -9.9851154 0 354200 -9.9851154 -9.9851154 0.0030217074 -0.0031008405 0.0079555059 0.0042104569 -9.9851154 0 354300 -9.9851154 -9.9851154 -0.00045695329 -0.00093085875 -0.00089314082 0.0004531397 -9.9851154 0 354400 -9.9851154 -9.9851154 -3.6511713e-05 -0.00011137985 4.1085444e-06 -2.2638383e-06 -9.9851154 0 354500 -9.9851154 -9.9851154 -1.1456847e-06 -1.3447126e-06 -1.2487014e-06 -8.4364005e-07 -9.9851154 0 354600 -9.9851154 -9.9851154 -4.4217055e-07 -9.1285244e-08 -7.6419246e-07 -4.7103396e-07 -9.9851154 0 354603 -9.9851154 -9.9851154 -2.4768006e-08 -5.2578522e-08 -3.269916e-09 -1.8455579e-08 -9.9851154 0 Loop time of 6.77264 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 = -9.98503839229 -9.98511542915 -9.98511542915 Force two-norm initial, final = 0.0354144 1.93484e-10 Force max component initial, final = 0.0341559 1.38103e-10 Final line search alpha, max atom move = 1 1.38103e-10 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5712 | 6.5712 | 6.5712 | 0.0 | 97.03 Neigh | 0.0054243 | 0.0054243 | 0.0054243 | 0.0 | 0.08 Comm | 0.048769 | 0.048769 | 0.048769 | 0.0 | 0.72 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.1459 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 354603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354603 -9.9838441 -9.9838441 2.469494 -1.2478918 0.88173561 7.7746382 -9.9838441 0 354700 -9.983872 -9.983872 0.001991446 -0.26351899 -0.036113959 0.30560729 -9.983872 0 354800 -9.9838722 -9.9838722 0.024435612 0.014241543 0.028437282 0.030628012 -9.9838722 0 354900 -9.9838722 -9.9838722 0.025591026 0.047088756 0.016729074 0.012955248 -9.9838722 0 355000 -9.9838723 -9.9838723 -3.0595795e-05 0.00091891658 0.0033629183 -0.0043736222 -9.9838723 0 355100 -9.9838723 -9.9838723 -0.00073776286 -0.0011483239 0.00061512483 -0.0016800895 -9.9838723 0 355187 -9.9838723 -9.9838723 -9.8244478e-06 -1.3060986e-05 2.0148093e-05 -3.656045e-05 -9.9838723 0 Loop time of 4.02521 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 = -9.98384409496 -9.98387225423 -9.98387225423 Force two-norm initial, final = 0.0212517 1.15735e-07 Force max component initial, final = 0.0204206 9.60278e-08 Final line search alpha, max atom move = 1 9.60278e-08 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9027 | 3.9027 | 3.9027 | 0.0 | 96.96 Neigh | 0.0056438 | 0.0056438 | 0.0056438 | 0.0 | 0.14 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 0.72 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.02 Other | | 0.08719 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 355187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355187 -9.9834305 -9.9834305 0.93382405 -0.27850111 0.32142288 2.7585504 -9.9834305 0 355200 -9.9834334 -9.9834334 -0.55126026 -0.96762054 -0.2849542 -0.40120603 -9.9834334 0 355300 -9.9834341 -9.9834341 -0.0043631326 -0.005061832 -0.012240076 0.0042125105 -9.9834341 0 355400 -9.9834341 -9.9834341 -0.0030733836 -0.0048324971 -0.002417275 -0.0019703787 -9.9834341 0 355405 -9.9834341 -9.9834341 0.00078098402 0.00048781222 0.001297295 0.00055784488 -9.9834341 0 Loop time of 1.56291 on 1 procs for 218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.983430525 -9.98343411574 -9.98343411574 Force two-norm initial, final = 0.00748791 6.79667e-06 Force max component initial, final = 0.00724627 3.40791e-06 Final line search alpha, max atom move = 1 3.40791e-06 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5159 | 1.5159 | 1.5159 | 0.0 | 96.99 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.11 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 0.71 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Other | | 0.03387 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 355405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355405 -9.9837965 -9.9837965 -0.69104996 0.34792904 -0.2513975 -2.1696814 -9.9837965 0 355500 -9.9837988 -9.9837988 -0.0027045583 -0.01541302 0.0076389038 -0.00033955859 -9.9837988 0 355600 -9.9837988 -9.9837988 -0.0019674332 -0.0091432113 -9.0981927e-05 0.0033318935 -9.9837988 0 355700 -9.9837988 -9.9837988 2.3748669e-06 7.603648e-06 -6.4887103e-07 1.6982384e-07 -9.9837988 0 355760 -9.9837988 -9.9837988 -1.9662673e-09 1.3052395e-08 -3.8532655e-08 1.9581458e-08 -9.9837988 0 Loop time of 2.47558 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 = -9.98379647907 -9.98379875935 -9.98379875935 Force two-norm initial, final = 0.00593348 6.22458e-09 Force max component initial, final = 0.00569963 1.16075e-09 Final line search alpha, max atom move = 0.5 5.80377e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4018 | 2.4018 | 2.4018 | 0.0 | 97.02 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.09 Comm | 0.017724 | 0.017724 | 0.017724 | 0.0 | 0.72 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.02 Other | | 0.0532 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 355760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355760 -9.9849453 -9.9849453 -2.274538 0.9213509 -0.72425399 -7.020711 -9.9849453 0 355800 -9.9849672 -9.9849672 -0.099169721 0.72948615 -0.25680628 -0.77018903 -9.9849672 0 355900 -9.9849692 -9.9849692 -0.037490902 -0.31341326 -0.15571584 0.35665639 -9.9849692 0 356000 -9.9849694 -9.9849694 0.010248149 0.012979469 -0.010369891 0.02813487 -9.9849694 0 356100 -9.9849694 -9.9849694 0.0048335738 -0.00074719762 -0.016587578 0.031835497 -9.9849694 0 356200 -9.9849694 -9.9849694 9.378677e-05 0.0012704381 0.00056075047 -0.0015498283 -9.9849694 0 356257 -9.9849694 -9.9849694 -0.00031898578 -0.00036418281 -0.00025211197 -0.00034066256 -9.9849694 0 Loop time of 3.4287 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98494529276 -9.98496943462 -9.98496943462 Force two-norm initial, final = 0.0190897 1.75822e-06 Force max component initial, final = 0.0184424 9.56549e-07 Final line search alpha, max atom move = 1 9.56549e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3249 | 3.3249 | 3.3249 | 0.0 | 96.97 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.11 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 0.73 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02 Other | | 0.07462 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 356257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356257 -9.9868821 -9.9868821 -3.8403468 1.5074735 -1.3549587 -11.673555 -9.9868821 0 356300 -9.9869438 -9.9869438 0.25796614 0.98926178 0.13069521 -0.34605858 -9.9869438 0 356400 -9.9869481 -9.9869481 -0.019740293 -0.26650184 -0.46501877 0.67229972 -9.9869481 0 356500 -9.9869495 -9.9869495 -0.099597014 -0.037537334 -0.16233485 -0.098918855 -9.9869495 0 356600 -9.9869497 -9.9869497 -0.0056817431 0.006035091 -0.024569587 0.001489267 -9.9869497 0 356700 -9.9869497 -9.9869497 -0.002811299 0.028312011 -0.015994535 -0.020751374 -9.9869497 0 356800 -9.9869497 -9.9869497 0.0092587771 0.016084101 -0.0086862808 0.020378511 -9.9869497 0 356900 -9.9869497 -9.9869497 -0.0034541854 -0.0018814241 -0.0040910941 -0.004390038 -9.9869497 0 357000 -9.9869497 -9.9869497 0.00013397651 -7.2765005e-05 8.8940305e-05 0.00038575423 -9.9869497 0 357100 -9.9869497 -9.9869497 0.00010718127 2.4531129e-05 0.00018982815 0.00010718452 -9.9869497 0 357200 -9.9869497 -9.9869497 2.945317e-05 -2.3862739e-05 8.6764159e-05 2.545809e-05 -9.9869497 0 357300 -9.9869497 -9.9869497 4.0062946e-05 2.9834286e-05 0.0001101358 -1.9781245e-05 -9.9869497 0 357314 -9.9869497 -9.9869497 -5.3893114e-09 6.7543283e-07 -8.3512699e-07 1.4352622e-07 -9.9869497 0 Loop time of 7.41496 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 = -9.98688214806 -9.98694968456 -9.98694968456 Force two-norm initial, final = 0.0317749 3.99148e-08 Force max component initial, final = 0.0306617 1.37137e-08 Final line search alpha, max atom move = 0.5 6.85685e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.192 | 7.192 | 7.192 | 0.0 | 96.99 Neigh | 0.008395 | 0.008395 | 0.008395 | 0.0 | 0.11 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 0.71 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.02 Other | | 0.1602 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357314 -9.9895968 -9.9895968 -5.2331075 2.0979071 -1.7810005 -16.016229 -9.9895968 0 357400 -9.9897269 -9.9897269 -0.1044716 -0.34782453 -0.33674932 0.37115904 -9.9897269 0 357500 -9.9897275 -9.9897275 -0.0041671165 0.0016285924 -0.013017632 -0.0011123094 -9.9897275 0 357600 -9.9897275 -9.9897275 -0.0023156098 0.00027813834 -0.0065147245 -0.00071024311 -9.9897275 0 357700 -9.9897275 -9.9897275 0.0026190482 0.0085549268 -0.00023976819 -0.00045801416 -9.9897275 0 357800 -9.9897275 -9.9897275 0.00028084396 -0.00014948374 0.00063062582 0.00036138979 -9.9897275 0 357815 -9.9897275 -9.9897275 -0.00058939293 -0.00020928744 -0.0012259845 -0.00033290688 -9.9897275 0 Loop time of 3.41834 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9895968442 -9.98972753511 -9.98972753511 Force two-norm initial, final = 0.0435879 3.41369e-06 Force max component initial, final = 0.042061 3.21893e-06 Final line search alpha, max atom move = 1 3.21893e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3064 | 3.3064 | 3.3064 | 0.0 | 96.72 Neigh | 0.013683 | 0.013683 | 0.013683 | 0.0 | 0.40 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 0.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.02 Other | | 0.07282 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 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 : 357815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357815 -9.9930749 -9.9930749 -6.7509297 2.5074931 -2.5905399 -20.169742 -9.9930749 0 357900 -9.9932827 -9.9932827 -0.24319891 0.0059097386 -0.25269086 -0.4828156 -9.9932827 0 358000 -9.9932837 -9.9932837 0.035961296 0.069382297 0.03214931 0.0063522798 -9.9932837 0 358100 -9.9932841 -9.9932841 0.00029985434 -0.011990928 -0.043433272 0.056323763 -9.9932841 0 358200 -9.9932844 -9.9932844 0.011263379 0.025233219 0.027831525 -0.019274607 -9.9932844 0 358300 -9.9932844 -9.9932844 -0.026681418 -0.01984334 -0.022256602 -0.037944312 -9.9932844 0 358400 -9.9932844 -9.9932844 0.0011052725 -0.0020206848 -0.0026062821 0.0079427845 -9.9932844 0 358500 -9.9932844 -9.9932844 0.00032329897 0.00054130881 0.00056300292 -0.00013441482 -9.9932844 0 358600 -9.9932844 -9.9932844 -0.00030936129 -7.6198545e-06 -0.00056263767 -0.00035782633 -9.9932844 0 358700 -9.9932844 -9.9932844 -4.7375976e-05 -9.9855436e-06 -0.00011432704 -1.7815348e-05 -9.9932844 0 358800 -9.9932844 -9.9932844 -4.0343193e-05 -0.00011288719 1.129126e-05 -1.9433652e-05 -9.9932844 0 358872 -9.9932844 -9.9932844 7.2352817e-09 -2.2963658e-09 1.0569869e-06 -1.0329847e-06 -9.9932844 0 Loop time of 7.36992 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 = -9.9930748924 -9.99328441572 -9.99328441572 Force two-norm initial, final = 0.0549431 2.86837e-08 Force max component initial, final = 0.0529563 7.21236e-09 Final line search alpha, max atom move = 0.5 3.60618e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1387 | 7.1387 | 7.1387 | 0.0 | 96.86 Neigh | 0.017487 | 0.017487 | 0.017487 | 0.0 | 0.24 Comm | 0.053352 | 0.053352 | 0.053352 | 0.0 | 0.72 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.02 Other | | 0.159 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 358872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358872 -9.9972595 -9.9972595 -7.8620413 2.9026196 -2.9611356 -23.527608 -9.9972595 0 358900 -9.9975267 -9.9975267 -0.29076876 -0.87988135 0.26733906 -0.259764 -9.9975267 0 359000 -9.9975513 -9.9975513 -0.0073280256 -0.044185439 -0.15750504 0.1797064 -9.9975513 0 359100 -9.9975518 -9.9975518 0.055052051 0.080854528 -0.037420513 0.12172214 -9.9975518 0 359200 -9.9975519 -9.9975519 0.1938335 0.17865825 0.14299286 0.2598494 -9.9975519 0 359300 -9.9975521 -9.9975521 0.0047989159 0.0052138318 0.0045649994 0.0046179163 -9.9975521 0 359400 -9.9975521 -9.9975521 0.00019866882 0.00016710472 -2.2251588e-05 0.00045115333 -9.9975521 0 359500 -9.9975521 -9.9975521 -7.8572577e-06 -2.2576666e-05 -4.2160919e-06 3.2209848e-06 -9.9975521 0 359576 -9.9975521 -9.9975521 -1.0596238e-07 -8.0165299e-07 6.3119997e-07 -1.474341e-07 -9.9975521 0 Loop time of 4.83325 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99725950047 -9.99755208296 -9.99755208296 Force two-norm initial, final = 0.0640748 7.48307e-09 Force max component initial, final = 0.0617544 2.10328e-09 Final line search alpha, max atom move = 0.5 1.05164e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.675 | 4.675 | 4.675 | 0.0 | 96.73 Neigh | 0.017348 | 0.017348 | 0.017348 | 0.0 | 0.36 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 0.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.1043 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359576 -10.002009 -10.002009 -8.6913018 3.3174692 -3.4142165 -25.977158 -10.002009 0 359600 -10.002339 -10.002339 -0.74167972 -0.30213988 -0.090188258 -1.832711 -10.002339 0 359700 -10.002372 -10.002372 -0.10907334 -0.53318024 -0.14224047 0.34820069 -10.002372 0 359800 -10.002373 -10.002373 -0.045767832 0.0049827493 -0.1144163 -0.027869941 -10.002373 0 359900 -10.002373 -10.002373 -0.072622734 -0.053832064 -0.088165969 -0.075870169 -10.002373 0 360000 -10.002373 -10.002373 -0.025291891 -0.015945716 -0.033755095 -0.026174862 -10.002373 0 360100 -10.002373 -10.002373 0.0036973211 0.014824963 -0.010386555 0.0066535557 -10.002373 0 360200 -10.002373 -10.002373 0.0075578512 0.0056781026 0.013336577 0.0036588735 -10.002373 0 360300 -10.002373 -10.002373 -0.00014205618 0.0018284697 -0.00096717835 -0.0012874599 -10.002373 0 360400 -10.002373 -10.002373 -0.00025839745 -0.00038697819 0.00048878724 -0.0008770014 -10.002373 0 360500 -10.002373 -10.002373 -0.0004816672 -0.0007711051 -0.0010367958 0.00036289931 -10.002373 0 360600 -10.002373 -10.002373 -3.6071677e-05 0.00033369866 -0.00014866119 -0.0002932525 -10.002373 0 360653 -10.002373 -10.002373 2.4337549e-06 2.5231057e-07 2.0046567e-06 5.0442974e-06 -10.002373 0 Loop time of 7.28327 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 = -10.0020087537 -10.0023732108 -10.0023732108 Force two-norm initial, final = 0.0708334 2.08024e-07 Force max component initial, final = 0.0681607 3.60306e-08 Final line search alpha, max atom move = 0.5 1.80153e-08 Iterations, force evaluations = 1077 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0534 | 7.0534 | 7.0534 | 0.0 | 96.84 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.25 Comm | 0.053193 | 0.053193 | 0.053193 | 0.0 | 0.73 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.02 Other | | 0.1573 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360653 -10.007054 -10.007054 -9.0283422 3.5398099 -3.7763738 -26.848463 -10.007054 0 360700 -10.007437 -10.007437 -0.11072842 -0.36077131 -0.71448331 0.74306937 -10.007437 0 360800 -10.007448 -10.007448 0.82165745 0.78321787 1.5326114 0.14914303 -10.007448 0 360900 -10.00745 -10.00745 -0.14857663 0.087016094 -0.17465269 -0.3580933 -10.00745 0 361000 -10.007451 -10.007451 -0.00028219829 0.29614904 -0.12076252 -0.17623311 -10.007451 0 361100 -10.007453 -10.007453 0.0016779317 0.0019004226 0.0016408116 0.0014925608 -10.007453 0 361200 -10.007453 -10.007453 6.3074869e-05 -0.0037033021 0.0035915603 0.00030096641 -10.007453 0 361250 -10.007453 -10.007453 -7.3565795e-05 0.00029261564 0.00029305016 -0.00080636319 -10.007453 0 Loop time of 4.26266 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 = -10.0070544771 -10.0074525455 -10.0074525455 Force two-norm initial, final = 0.0733374 2.61299e-06 Force max component initial, final = 0.0704208 2.11513e-06 Final line search alpha, max atom move = 1 2.11513e-06 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1106 | 4.1106 | 4.1106 | 0.0 | 96.43 Neigh | 0.028457 | 0.028457 | 0.028457 | 0.0 | 0.67 Comm | 0.031721 | 0.031721 | 0.031721 | 0.0 | 0.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.02 Other | | 0.0911 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 361250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361250 -10.011933 -10.011933 -8.6289254 3.5292932 -4.0092674 -25.406802 -10.011933 0 361300 -10.012276 -10.012276 -2.8773949 -3.7437151 -0.57281957 -4.3156501 -10.012276 0 361400 -10.012287 -10.012287 0.20970183 0.1816277 0.51003775 -0.062559953 -10.012287 0 361500 -10.012289 -10.012289 -0.11715807 -0.29134794 -0.11865874 0.058532474 -10.012289 0 361600 -10.012289 -10.012289 0.089603 0.2352028 0.10537227 -0.071766072 -10.012289 0 361700 -10.01229 -10.01229 -0.054061719 -0.042309894 -0.04025655 -0.079618713 -10.01229 0 361800 -10.01229 -10.01229 -0.00016031496 -0.00035156934 0.00020497914 -0.0003343547 -10.01229 0 361827 -10.01229 -10.01229 -8.63855e-06 -7.6637879e-06 5.5193316e-05 -7.3445179e-05 -10.01229 0 Loop time of 3.96183 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 = -10.0119326754 -10.0122898118 -10.0122898118 Force two-norm initial, final = 0.0696158 2.71435e-07 Force max component initial, final = 0.0666141 1.92579e-07 Final line search alpha, max atom move = 1 1.92579e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.82 | 3.82 | 3.82 | 0.0 | 96.42 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.65 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 0.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08509 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 27 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 : 361827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361827 -10.015902 -10.015902 -6.697579 3.6319904 -3.7515013 -19.973226 -10.015902 0 361900 -10.016123 -10.016123 0.063104543 0.69916277 -0.52963479 0.019785657 -10.016123 0 362000 -10.016126 -10.016126 -0.37207656 -0.2814352 -0.44708639 -0.3877081 -10.016126 0 362100 -10.016127 -10.016127 0.050209004 0.1007837 0.020175891 0.029667419 -10.016127 0 362200 -10.016127 -10.016127 -0.088257309 -0.21129701 -0.044197164 -0.0092777563 -10.016127 0 362300 -10.016127 -10.016127 -0.0017741137 -0.0018896351 -0.004824089 0.001391383 -10.016127 0 362400 -10.016127 -10.016127 -8.9921714e-05 8.8561173e-05 -0.00020087322 -0.0001574531 -10.016127 0 362471 -10.016127 -10.016127 4.1640148e-05 -3.0249358e-05 8.0831384e-06 0.00014708667 -10.016127 0 Loop time of 4.50127 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 = -10.0159021207 -10.016126928 -10.016126928 Force two-norm initial, final = 0.0553626 3.98538e-07 Force max component initial, final = 0.0523496 3.85539e-07 Final line search alpha, max atom move = 1 3.85539e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3539 | 4.3539 | 4.3539 | 0.0 | 96.73 Neigh | 0.01714 | 0.01714 | 0.01714 | 0.0 | 0.38 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 0.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.02 Other | | 0.09658 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 362471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362471 -10.018036 -10.018036 -3.6956095 3.0311882 -3.1964942 -10.921522 -10.018036 0 362500 -10.018094 -10.018094 -0.63668084 -1.0535943 -1.0398331 0.1833848 -10.018094 0 362600 -10.018099 -10.018099 0.017093889 -0.011123682 0.002091188 0.060314161 -10.018099 0 362700 -10.018099 -10.018099 0.030769702 0.017556641 0.014565771 0.060186696 -10.018099 0 362800 -10.018099 -10.018099 0.018635391 0.037092712 -0.028878818 0.047692279 -10.018099 0 362900 -10.018099 -10.018099 -0.0017729712 -0.0033554807 -0.001199002 -0.00076443089 -10.018099 0 363000 -10.018099 -10.018099 -0.00020684626 -0.00017974627 -0.00086340365 0.00042261114 -10.018099 0 363022 -10.018099 -10.018099 -1.9129828e-05 -1.6181274e-05 1.0380531e-05 -5.1588741e-05 -10.018099 0 Loop time of 3.84241 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 = -10.018036203 -10.0180994441 -10.0180994441 Force two-norm initial, final = 0.0314839 3.08684e-07 Force max component initial, final = 0.0286177 1.35184e-07 Final line search alpha, max atom move = 1 1.35184e-07 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7187 | 3.7187 | 3.7187 | 0.0 | 96.78 Neigh | 0.012276 | 0.012276 | 0.012276 | 0.0 | 0.32 Comm | 0.027875 | 0.027875 | 0.027875 | 0.0 | 0.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.02 Other | | 0.08281 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 363022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363022 -10.017559 -10.017559 0.99895049 2.4692784 -2.1842974 2.7118704 -10.017559 0 363100 -10.017563 -10.017563 0.049078802 0.015336373 -0.010844178 0.14274421 -10.017563 0 363200 -10.017563 -10.017563 -0.011751775 -0.01645163 -0.012641135 -0.0061625614 -10.017563 0 363300 -10.017563 -10.017563 0.0020875266 0.0068066847 0.0078459901 -0.0083900951 -10.017563 0 363400 -10.017563 -10.017563 -0.0014088121 -0.00043631183 -0.001148885 -0.0026412394 -10.017563 0 363500 -10.017563 -10.017563 -4.4982247e-06 -3.1495634e-05 -2.9058191e-05 4.7059151e-05 -10.017563 0 363600 -10.017563 -10.017563 5.4762672e-07 4.3817002e-07 6.9897246e-07 5.0573769e-07 -10.017563 0 363698 -10.017563 -10.017563 -8.0330619e-10 -1.9609402e-09 -3.8436061e-09 3.3946277e-09 -10.017563 0 Loop time of 4.67196 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 = -10.0175588651 -10.0175630036 -10.0175630036 Force two-norm initial, final = 0.0112994 1.46976e-11 Force max component initial, final = 0.00710496 1.00709e-11 Final line search alpha, max atom move = 1 1.00709e-11 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5362 | 4.5362 | 4.5362 | 0.0 | 97.09 Neigh | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.04 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 0.70 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.02 Other | | 0.09998 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 363698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363698 -10.014342 -10.014342 6.227968 1.7214918 -0.7732053 17.735618 -10.014342 0 363700 -10.01435 -10.01435 -0.18090441 0.7858398 1.0603788 -2.3889319 -10.01435 0 363800 -10.014491 -10.014491 0.06120801 0.15607852 0.139034 -0.11148849 -10.014491 0 363900 -10.014492 -10.014492 0.28983816 0.068290454 0.25123809 0.54998593 -10.014492 0 364000 -10.014493 -10.014493 0.018817455 0.040952649 0.069267573 -0.053767857 -10.014493 0 364100 -10.014493 -10.014493 -0.0040810159 0.0098865292 -0.0091202598 -0.013009317 -10.014493 0 364200 -10.014493 -10.014493 -6.4131067e-05 0.00026993394 3.6941095e-06 -0.00046602125 -10.014493 0 364300 -10.014493 -10.014493 -7.5119059e-07 1.3062896e-07 4.5145725e-06 -6.8987732e-06 -10.014493 0 364400 -10.014493 -10.014493 -1.2995562e-07 -8.5904982e-08 -7.6356592e-08 -2.2760529e-07 -10.014493 0 364500 -10.014493 -10.014493 2.3454998e-08 1.173813e-08 2.0330989e-08 3.8295876e-08 -10.014493 0 364516 -10.014493 -10.014493 -1.1319868e-07 -1.0983696e-07 -1.1223602e-09 -2.2863671e-07 -10.014493 0 Loop time of 5.73823 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0143421824 -10.0144929186 -10.0144929186 Force two-norm initial, final = 0.0478412 6.6566e-10 Force max component initial, final = 0.046468 5.99007e-10 Final line search alpha, max atom move = 1 5.99007e-10 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5624 | 5.5624 | 5.5624 | 0.0 | 96.94 Neigh | 0.010205 | 0.010205 | 0.010205 | 0.0 | 0.18 Comm | 0.04104 | 0.04104 | 0.04104 | 0.0 | 0.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.1235 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 364516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364516 -10.009094 -10.009094 10.169153 0.35596683 0.51585252 29.635639 -10.009094 0 364600 -10.009499 -10.009499 -0.75652836 -0.30384493 -1.2407752 -0.72496495 -10.009499 0 364700 -10.009505 -10.009505 -0.013170857 -0.013543223 -0.0056513529 -0.020317995 -10.009505 0 364800 -10.009505 -10.009505 -0.019192056 0.012577924 0.03555786 -0.10571195 -10.009505 0 364900 -10.009505 -10.009505 -0.025185941 -0.024160859 -0.01704749 -0.034349474 -10.009505 0 365000 -10.009505 -10.009505 -0.014021958 -0.0073030886 0.00036083711 -0.035123621 -10.009505 0 365100 -10.009505 -10.009505 -0.0025260859 0.012299603 -0.0038995459 -0.015978315 -10.009505 0 365200 -10.009505 -10.009505 0.00056354123 -0.0018019866 0.0086597374 -0.0051671271 -10.009505 0 365300 -10.009505 -10.009505 0.0015150928 0.0011633922 0.0018308376 0.0015510486 -10.009505 0 365400 -10.009505 -10.009505 -8.3310388e-05 -2.1147468e-05 -9.8678002e-05 -0.00013010569 -10.009505 0 365500 -10.009505 -10.009505 2.8231452e-05 -9.5025628e-05 7.2412606e-06 0.00017247872 -10.009505 0 365573 -10.009505 -10.009505 1.8381395e-09 -9.4950163e-08 2.7590847e-08 7.2873734e-08 -10.009505 0 Loop time of 7.47011 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 = -10.0090937969 -10.0095048586 -10.0095048586 Force two-norm initial, final = 0.0795936 7.89786e-09 Force max component initial, final = 0.0776632 1.84924e-09 Final line search alpha, max atom move = 0.5 9.24622e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2293 | 7.2293 | 7.2293 | 0.0 | 96.78 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 0.32 Comm | 0.054276 | 0.054276 | 0.054276 | 0.0 | 0.73 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.02 Other | | 0.1609 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 365573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365573 -10.002862 -10.002862 12.685117 -0.66627993 1.3875549 37.334076 -10.002862 0 365600 -10.003432 -10.003432 -1.3121659 -1.4564055 -2.0158801 -0.46421198 -10.003432 0 365700 -10.003484 -10.003484 0.19755498 0.37473657 -0.11328379 0.33121217 -10.003484 0 365800 -10.003484 -10.003484 0.021945627 0.057271236 -0.016691227 0.025256872 -10.003484 0 365900 -10.003484 -10.003484 0.00077715069 0.05791009 -0.022364877 -0.03321376 -10.003484 0 366000 -10.003484 -10.003484 -0.022067845 -0.036530898 -0.003265634 -0.026407002 -10.003484 0 366100 -10.003484 -10.003484 0.0034273487 0.0049752785 0.0082313812 -0.0029246137 -10.003484 0 366200 -10.003484 -10.003484 0.0012373229 -0.0019212009 0.0010128505 0.0046203191 -10.003484 0 366300 -10.003484 -10.003484 0.00038769342 -0.0012870702 0.0021705796 0.00027957092 -10.003484 0 366400 -10.003484 -10.003484 0.00073975021 -0.00037247908 0.0020001001 0.00059162966 -10.003484 0 366500 -10.003484 -10.003484 0.0002589952 0.001967354 1.949824e-05 -0.0012098667 -10.003484 0 366600 -10.003484 -10.003484 0.00013716695 0.0002035873 3.8547334e-05 0.00016936622 -10.003484 0 366700 -10.003484 -10.003484 9.5045861e-05 0.00013464453 8.9061816e-05 6.143124e-05 -10.003484 0 366800 -10.003484 -10.003484 -2.5521445e-06 2.3060744e-06 -2.8581702e-05 1.8619194e-05 -10.003484 0 366859 -10.003484 -10.003484 -1.197986e-05 -6.5678928e-06 -2.620416e-05 -3.1675277e-06 -10.003484 0 Loop time of 8.84608 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 = -10.0028623544 -10.0034841984 -10.0034841984 Force two-norm initial, final = 0.100299 7.15313e-08 Force max component initial, final = 0.097872 6.87215e-08 Final line search alpha, max atom move = 1 6.87215e-08 Iterations, force evaluations = 1286 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5629 | 8.5629 | 8.5629 | 0.0 | 96.80 Neigh | 0.026639 | 0.026639 | 0.026639 | 0.0 | 0.30 Comm | 0.064295 | 0.064295 | 0.064295 | 0.0 | 0.73 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.1905 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 366859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366859 -9.9965219 -9.9965219 13.19583 -2.0037814 1.8554314 39.73584 -9.9965219 0 366900 -9.9971765 -9.9971765 0.40303788 0.41775638 -0.37095396 1.1623112 -9.9971765 0 367000 -9.997209 -9.997209 0.11335331 0.024691537 0.10708242 0.20828596 -9.997209 0 367100 -9.9972119 -9.9972119 -0.11418373 -0.081398274 -0.089324418 -0.1718285 -9.9972119 0 367200 -9.9972126 -9.9972126 0.041303292 0.10202178 0.030689329 -0.0088012306 -9.9972126 0 367300 -9.9972134 -9.9972134 -0.0094152964 -0.0053774076 -0.077038836 0.054170354 -9.9972134 0 367400 -9.9972134 -9.9972134 0.00045998726 -0.003029887 -0.0040149023 0.008424751 -9.9972134 0 367500 -9.9972134 -9.9972134 2.4010685e-05 2.096346e-05 -0.00026498723 0.00031605583 -9.9972134 0 367565 -9.9972134 -9.9972134 7.5844886e-09 -3.75187e-08 4.732429e-08 1.2947876e-08 -9.9972134 0 Loop time of 4.92225 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 = -9.99652185718 -9.99721343475 -9.99721343475 Force two-norm initial, final = 0.106923 5.95918e-09 Force max component initial, final = 0.104214 1.41425e-09 Final line search alpha, max atom move = 0.5 7.07123e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7434 | 4.7434 | 4.7434 | 0.0 | 96.37 Neigh | 0.03568 | 0.03568 | 0.03568 | 0.0 | 0.72 Comm | 0.037028 | 0.037028 | 0.037028 | 0.0 | 0.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.02 Other | | 0.1052 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367565 -9.9905788 -9.9905788 13.076451 -2.1192705 1.9090817 39.43954 -9.9905788 0 367600 -9.9911895 -9.9911895 2.2793809 2.6118358 3.171324 1.0549827 -9.9911895 0 367700 -9.9912352 -9.9912352 -0.0036282004 -0.11545821 0.063491206 0.0410824 -9.9912352 0 367800 -9.9912356 -9.9912356 -0.011651034 -0.12951745 0.011444724 0.08311962 -9.9912356 0 367900 -9.9912358 -9.9912358 0.016175478 0.03166568 0.059174327 -0.042313573 -9.9912358 0 368000 -9.9912358 -9.9912358 0.012891237 -0.01523197 0.034438355 0.019467328 -9.9912358 0 368100 -9.9912359 -9.9912359 2.5597694e-05 -0.00073934763 0.0012983177 -0.00048217699 -9.9912359 0 368141 -9.9912359 -9.9912359 -0.00013560376 -0.0001388794 -0.00042423426 0.00015630238 -9.9912359 0 Loop time of 4.06369 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99057876352 -9.99123585053 -9.99123585053 Force two-norm initial, final = 0.10607 1.24301e-06 Force max component initial, final = 0.103487 1.11364e-06 Final line search alpha, max atom move = 1 1.11364e-06 Iterations, force evaluations = 576 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9267 | 3.9267 | 3.9267 | 0.0 | 96.63 Neigh | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.47 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 0.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.02 Other | | 0.08732 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 368141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368141 -9.9853046 -9.9853046 11.730448 -2.4431587 1.9022325 35.73227 -9.9853046 0 368200 -9.9858359 -9.9858359 0.07934568 0.02689566 0.093589401 0.11755198 -9.9858359 0 368300 -9.9858491 -9.9858491 0.011969226 0.022394759 -0.0072128614 0.020725781 -9.9858491 0 368400 -9.9858493 -9.9858493 0.011398509 0.022947681 0.0084717441 0.0027761015 -9.9858493 0 368500 -9.9858493 -9.9858493 0.00024118206 0.00026860923 0.0007856814 -0.00033074445 -9.9858493 0 368600 -9.9858493 -9.9858493 2.0074912e-05 -0.00023104773 6.2593958e-05 0.00022867851 -9.9858493 0 368700 -9.9858493 -9.9858493 -9.4183863e-07 1.2563563e-05 -4.6764473e-06 -1.0712632e-05 -9.9858493 0 368800 -9.9858493 -9.9858493 3.1290533e-08 5.1251492e-09 1.7959902e-08 7.0786547e-08 -9.9858493 0 368863 -9.9858493 -9.9858493 2.7145501e-10 -4.703662e-10 4.3531839e-10 8.4941285e-10 -9.9858493 0 Loop time of 4.98704 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9853046237 -9.98584925089 -9.98584925089 Force two-norm initial, final = 0.0962386 4.72956e-11 Force max component initial, final = 0.0938049 1.11442e-11 Final line search alpha, max atom move = 0.5 5.57209e-12 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8265 | 4.8265 | 4.8265 | 0.0 | 96.78 Neigh | 0.015856 | 0.015856 | 0.015856 | 0.0 | 0.32 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 0.73 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.02 Other | | 0.1072 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368863 -9.9807802 -9.9807802 9.9367135 -2.7886006 1.5051812 31.09356 -9.9807802 0 368900 -9.981159 -9.981159 -0.1907796 -0.81081039 -0.23459951 0.4730711 -9.981159 0 369000 -9.9811948 -9.9811948 0.018407929 0.036409689 0.021310971 -0.0024968746 -9.9811948 0 369100 -9.981195 -9.981195 -0.018081861 -0.029936099 0.0096043137 -0.033913798 -9.981195 0 369200 -9.981195 -9.981195 -0.00020799471 -0.00047094914 -0.00050821541 0.0003551804 -9.981195 0 369295 -9.981195 -9.981195 -1.6551991e-05 -3.5502411e-05 -5.2434355e-05 3.8280793e-05 -9.981195 0 Loop time of 3.02179 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98078023758 -9.98119498114 -9.98119498114 Force two-norm initial, final = 0.0838656 3.55574e-07 Force max component initial, final = 0.0816642 1.37762e-07 Final line search alpha, max atom move = 1 1.37762e-07 Iterations, force evaluations = 432 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9146 | 2.9146 | 2.9146 | 0.0 | 96.45 Neigh | 0.019157 | 0.019157 | 0.019157 | 0.0 | 0.63 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.74 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.02 Other | | 0.065 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 369295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369295 -9.9770337 -9.9770337 8.3568058 -2.3592213 1.3331206 26.096518 -9.9770337 0 369300 -9.9771925 -9.9771925 -29.984918 -35.560805 -34.102382 -20.291567 -9.9771925 0 369400 -9.9773267 -9.9773267 0.35782526 0.62539122 0.031045725 0.41703883 -9.9773267 0 369500 -9.977327 -9.977327 -0.012048907 -0.020993278 -0.00891299 -0.0062404523 -9.977327 0 369600 -9.977327 -9.977327 0.0098084887 0.0064874778 0.026255646 -0.0033176576 -9.977327 0 369700 -9.977327 -9.977327 0.00014164327 3.1297348e-05 0.00032562957 6.8002898e-05 -9.977327 0 369800 -9.977327 -9.977327 -9.2982231e-05 -6.8882951e-05 -0.00041512328 0.00020505954 -9.977327 0 369890 -9.977327 -9.977327 -1.1241955e-06 -4.1606489e-06 6.1998788e-06 -5.4118165e-06 -9.977327 0 Loop time of 4.00355 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 = -9.9770337022 -9.97732702558 -9.97732702558 Force two-norm initial, final = 0.0703924 2.48175e-08 Force max component initial, final = 0.0685672 1.62949e-08 Final line search alpha, max atom move = 1 1.62949e-08 Iterations, force evaluations = 595 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8728 | 3.8728 | 3.8728 | 0.0 | 96.73 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.38 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 0.73 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.02 Other | | 0.08539 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 369890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369890 -9.9740671 -9.9740671 6.5501981 -2.0579452 1.0559187 20.652621 -9.9740671 0 369900 -9.9742159 -9.9742159 -1.5986022 -0.87401327 -6.8283035 2.9065101 -9.9742159 0 370000 -9.9742536 -9.9742536 -0.62236122 -0.33458855 -1.127358 -0.40513711 -9.9742536 0 370100 -9.9742543 -9.9742543 -0.013833683 0.061726366 -0.027405269 -0.075822145 -9.9742543 0 370200 -9.9742544 -9.9742544 0.05226373 0.029166625 0.053379692 0.074244872 -9.9742544 0 370300 -9.9742544 -9.9742544 -0.061603625 -0.047242705 -0.14507783 0.0075096585 -9.9742544 0 370400 -9.9742544 -9.9742544 0.0041824319 0.0046602626 0.0034467317 0.0044403015 -9.9742544 0 370500 -9.9742544 -9.9742544 -0.00014230227 -0.00010188456 0.00022261692 -0.00054763916 -9.9742544 0 370600 -9.9742544 -9.9742544 -1.2976575e-08 4.1520736e-07 6.6841605e-08 -5.2097869e-07 -9.9742544 0 370616 -9.9742544 -9.9742544 -9.9844915e-08 -2.1829619e-08 -2.0751955e-07 -7.0185581e-08 -9.9742544 0 Loop time of 4.96501 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 = -9.97406712215 -9.97425442034 -9.97425442034 Force two-norm initial, final = 0.0557681 2.70351e-09 Force max component initial, final = 0.0542824 5.97076e-10 Final line search alpha, max atom move = 0.5 2.98538e-10 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8032 | 4.8032 | 4.8032 | 0.0 | 96.74 Neigh | 0.017449 | 0.017449 | 0.017449 | 0.0 | 0.35 Comm | 0.036394 | 0.036394 | 0.036394 | 0.0 | 0.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02 Other | | 0.107 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 370616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370616 -9.9718566 -9.9718566 4.9049376 -1.5578391 0.78681332 15.485839 -9.9718566 0 370700 -9.9719626 -9.9719626 0.027412541 0.037844627 0.01695704 0.027435955 -9.9719626 0 370800 -9.9719628 -9.9719628 0.045778746 0.062924295 0.018823937 0.055588005 -9.9719628 0 370900 -9.9719628 -9.9719628 0.00046839345 0.00055955932 0.00021287197 0.00063274905 -9.9719628 0 370971 -9.9719628 -9.9719628 -1.3207408e-06 -2.8535026e-06 5.6233819e-06 -6.7321017e-06 -9.9719628 0 Loop time of 2.50634 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 = -9.97185655742 -9.97196279281 -9.97196279281 Force two-norm initial, final = 0.0418091 5.65678e-07 Force max component initial, final = 0.0407136 1.5775e-07 Final line search alpha, max atom move = 0.5 7.88749e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4234 | 2.4234 | 2.4234 | 0.0 | 96.69 Neigh | 0.0098407 | 0.0098407 | 0.0098407 | 0.0 | 0.39 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 0.73 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.02 Other | | 0.05421 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 370971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370971 -9.970391 -9.970391 3.2075476 -1.0978126 0.46571725 10.254738 -9.970391 0 371000 -9.9704329 -9.9704329 -1.0202972 -1.5116554 -1.0350964 -0.5141398 -9.9704329 0 371100 -9.9704369 -9.9704369 0.032407537 -0.42642726 0.2598667 0.26378317 -9.9704369 0 371200 -9.9704379 -9.9704379 0.058266157 -0.019753313 0.08165383 0.11289796 -9.9704379 0 371300 -9.970438 -9.970438 -0.011794552 -0.012502347 -0.086854159 0.06397285 -9.970438 0 371400 -9.9704381 -9.9704381 -0.011846213 -0.035660177 0.021665255 -0.021543716 -9.9704381 0 371500 -9.9704381 -9.9704381 -0.0093540669 -0.028600635 0.0018199817 -0.0012815472 -9.9704381 0 371600 -9.9704381 -9.9704381 -0.011276743 -0.014008652 -0.0095024336 -0.010319145 -9.9704381 0 371700 -9.9704381 -9.9704381 -0.00061544214 5.4420463e-05 -0.00019069014 -0.0017100567 -9.9704381 0 371800 -9.9704381 -9.9704381 -0.0017315539 -0.0037614233 -0.0043453692 0.0029121308 -9.9704381 0 371900 -9.9704381 -9.9704381 -0.00026527651 1.0070519e-05 -0.00024209387 -0.00056380619 -9.9704381 0 372000 -9.9704381 -9.9704381 -1.9069402e-05 -2.4042424e-05 -2.1240565e-05 -1.1925218e-05 -9.9704381 0 372025 -9.9704381 -9.9704381 3.7958972e-06 7.0879078e-06 6.0824845e-06 -1.7827008e-06 -9.9704381 0 Loop time of 7.30557 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 = -9.97039097909 -9.9704380765 -9.9704380765 Force two-norm initial, final = 0.0276976 5.65564e-08 Force max component initial, final = 0.0269664 1.86417e-08 Final line search alpha, max atom move = 1 1.86417e-08 Iterations, force evaluations = 1054 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0851 | 7.0851 | 7.0851 | 0.0 | 96.98 Neigh | 0.008321 | 0.008321 | 0.008321 | 0.0 | 0.11 Comm | 0.052374 | 0.052374 | 0.052374 | 0.0 | 0.72 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.02 Other | | 0.1583 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 372025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372025 -9.9696552 -9.9696552 1.6289334 -0.55418369 0.26455093 5.1764328 -9.9696552 0 372100 -9.9696661 -9.9696661 0.22768496 0.050274259 0.44642521 0.18635543 -9.9696661 0 372200 -9.9696669 -9.9696669 0.08779298 0.10548176 0.04241532 0.11548186 -9.9696669 0 372300 -9.9696672 -9.9696672 0.058066931 -0.0070693578 0.10498331 0.076286843 -9.9696672 0 372400 -9.9696674 -9.9696674 0.031270443 0.050699725 -0.00458635 0.047697955 -9.9696674 0 372500 -9.9696674 -9.9696674 -0.0018583858 -0.0033799634 -0.0057967754 0.0036015815 -9.9696674 0 372600 -9.9696674 -9.9696674 -0.00028216476 -0.00019727273 -0.00045558005 -0.00019364151 -9.9696674 0 372700 -9.9696674 -9.9696674 -1.3819264e-06 -3.2087457e-07 -1.8112919e-06 -2.0136127e-06 -9.9696674 0 372726 -9.9696674 -9.9696674 4.8086236e-06 1.5107641e-06 6.204711e-06 6.7103958e-06 -9.9696674 0 Loop time of 4.83757 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.969655182 -9.96966738825 -9.96966738825 Force two-norm initial, final = 0.0139854 2.43801e-08 Force max component initial, final = 0.0136142 1.76486e-08 Final line search alpha, max atom move = 1 1.76486e-08 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6946 | 4.6946 | 4.6946 | 0.0 | 97.05 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.08 Comm | 0.034362 | 0.034362 | 0.034362 | 0.0 | 0.71 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 Other | | 0.1039 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372726 -9.9696381 -9.9696381 0.19946439 0.19246824 0.083758317 0.32216661 -9.9696381 0 372800 -9.9696382 -9.9696382 -0.019084872 -0.02059263 -0.024515241 -0.012146745 -9.9696382 0 372900 -9.9696382 -9.9696382 0.0003546297 -0.0015098059 0.00091868244 0.0016550126 -9.9696382 0 373000 -9.9696382 -9.9696382 0.00032304099 0.00023641245 0.00043203107 0.00030067946 -9.9696382 0 373084 -9.9696382 -9.9696382 4.9141027e-07 -1.1188416e-06 -6.4458096e-06 9.038882e-06 -9.9696382 0 Loop time of 2.48169 on 1 procs for 358 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 = -9.96963811916 -9.96963815801 -9.96963815801 Force two-norm initial, final = 0.001021 2.2792e-07 Force max component initial, final = 0.000847371 5.08838e-08 Final line search alpha, max atom move = 0.5 2.54419e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4102 | 2.4102 | 2.4102 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.71 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.02 Other | | 0.0534 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373084 -9.9703377 -9.9703377 -1.5422395 0.36334858 -0.26435153 -4.7257156 -9.9703377 0 373100 -9.9703459 -9.9703459 0.40776062 0.48218044 0.65973998 0.081361437 -9.9703459 0 373200 -9.9703474 -9.9703474 -0.048249235 0.1570172 -0.20597856 -0.095786347 -9.9703474 0 373300 -9.9703478 -9.9703478 -0.014786983 -0.053898607 -0.05705795 0.066595609 -9.9703478 0 373400 -9.9703478 -9.9703478 -0.0060732898 -0.026348829 0.012065032 -0.0039360731 -9.9703478 0 373500 -9.9703478 -9.9703478 0.00017861371 0.00020571557 0.0011848669 -0.00085474135 -9.9703478 0 373600 -9.9703478 -9.9703478 -0.0002285828 -0.00094447068 0.00036269413 -0.00010397184 -9.9703478 0 373700 -9.9703478 -9.9703478 -1.69684e-05 -3.3790592e-05 3.5876478e-05 -5.2991088e-05 -9.9703478 0 373800 -9.9703478 -9.9703478 9.2986358e-08 1.0251736e-05 -6.9975342e-06 -2.9752428e-06 -9.9703478 0 373870 -9.9703478 -9.9703478 3.8096391e-07 9.8548652e-07 6.9653689e-07 -5.391317e-07 -9.9703478 0 Loop time of 5.39576 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97033772674 -9.97034783555 -9.97034783555 Force two-norm initial, final = 0.0127228 4.09146e-09 Force max component initial, final = 0.0124298 2.59188e-09 Final line search alpha, max atom move = 1 2.59188e-09 Iterations, force evaluations = 786 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2373 | 5.2373 | 5.2373 | 0.0 | 97.06 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.04 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.02 Other | | 0.1168 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 373870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373870 -9.9717671 -9.9717671 -2.900721 0.98959147 -0.42533936 -9.2664151 -9.9717671 0 373900 -9.9718052 -9.9718052 -0.76213703 -1.0729477 -0.70333561 -0.51012776 -9.9718052 0 374000 -9.9718082 -9.9718082 -0.015895696 -0.021183645 -0.0011919875 -0.025311454 -9.9718082 0 374100 -9.9718083 -9.9718083 0.0027555754 0.041576778 -0.017312637 -0.015997415 -9.9718083 0 374200 -9.9718083 -9.9718083 0.0045952236 0.0095789712 0.00096000587 0.0032466938 -9.9718083 0 374300 -9.9718083 -9.9718083 0.00014009933 7.3761885e-05 0.00040949701 -6.2960905e-05 -9.9718083 0 374400 -9.9718083 -9.9718083 0.00107427 0.0015086094 -0.00040883639 0.0021230372 -9.9718083 0 374500 -9.9718083 -9.9718083 0.00017305489 9.8745441e-05 0.00029789063 0.0001225286 -9.9718083 0 374576 -9.9718083 -9.9718083 -1.1759636e-07 3.5776121e-06 -1.0130007e-06 -2.9174005e-06 -9.9718083 0 Loop time of 4.98716 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 = -9.97176706358 -9.97180826794 -9.97180826794 Force two-norm initial, final = 0.0250269 2.07176e-07 Force max component initial, final = 0.0243712 3.59707e-08 Final line search alpha, max atom move = 0.5 1.79853e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8348 | 4.8348 | 4.8348 | 0.0 | 96.95 Neigh | 0.0079319 | 0.0079319 | 0.0079319 | 0.0 | 0.16 Comm | 0.035753 | 0.035753 | 0.035753 | 0.0 | 0.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.1076 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 374576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374576 -9.9739334 -9.9739334 -4.3881381 1.3622018 -0.69248913 -13.834127 -9.9739334 0 374600 -9.9740192 -9.9740192 0.071549294 1.8428615 0.065105047 -1.6933186 -9.9740192 0 374700 -9.9740271 -9.9740271 -0.062503948 -0.049530253 -0.086769221 -0.051212368 -9.9740271 0 374800 -9.9740271 -9.9740271 -0.0017291145 0.0012337188 -0.014091694 0.007670632 -9.9740271 0 374900 -9.9740271 -9.9740271 -0.0010177917 -0.00391088 -0.0044755492 0.005333054 -9.9740271 0 375000 -9.9740271 -9.9740271 0.0010681394 -0.00042179884 0.0014143527 0.0022118645 -9.9740271 0 375100 -9.9740271 -9.9740271 3.6657507e-06 3.1498522e-06 3.3388868e-06 4.5085132e-06 -9.9740271 0 375200 -9.9740271 -9.9740271 7.7565431e-10 1.2130762e-09 8.4048423e-10 2.7340246e-10 -9.9740271 0 375217 -9.9740271 -9.9740271 -8.4516229e-10 1.8277992e-08 -1.058625e-09 -1.9754854e-08 -9.9740271 0 Loop time of 4.30295 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97393336073 -9.97402711715 -9.97402711715 Force two-norm initial, final = 0.0373408 7.09138e-11 Force max component initial, final = 0.0363796 5.19494e-11 Final line search alpha, max atom move = 1 5.19494e-11 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1687 | 4.1687 | 4.1687 | 0.0 | 96.88 Neigh | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 0.20 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 0.73 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.02 Other | | 0.09323 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 375217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375217 -9.9768554 -9.9768554 -5.8157136 1.7180083 -0.91433784 -18.250811 -9.9768554 0 375300 -9.9770211 -9.9770211 -0.36705305 -0.26913314 -0.097687454 -0.73433855 -9.9770211 0 375400 -9.9770221 -9.9770221 -0.11698689 -0.052906311 -0.19361251 -0.10444185 -9.9770221 0 375500 -9.9770221 -9.9770221 0.012777311 0.020203222 0.01348091 0.0046478001 -9.9770221 0 375600 -9.9770221 -9.9770221 -0.00061393448 -0.00045103977 -0.00043280381 -0.00095795987 -9.9770221 0 375671 -9.9770221 -9.9770221 9.5031273e-06 1.8973906e-05 2.3122087e-06 7.2232672e-06 -9.9770221 0 Loop time of 3.1497 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97685544033 -9.97702212335 -9.97702212335 Force two-norm initial, final = 0.049243 6.37971e-08 Force max component initial, final = 0.0479843 4.98702e-08 Final line search alpha, max atom move = 0.5 2.49351e-08 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0468 | 3.0468 | 3.0468 | 0.0 | 96.73 Neigh | 0.011063 | 0.011063 | 0.011063 | 0.0 | 0.35 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.02 Other | | 0.06816 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375671 -9.9805513 -9.9805513 -7.1398988 1.9382071 -1.0303767 -22.327527 -9.9805513 0 375700 -9.9807837 -9.9807837 -0.03866748 0.2337961 0.22278679 -0.57258533 -9.9807837 0 375800 -9.9808082 -9.9808082 0.0064354247 -0.18446209 0.068359413 0.13540895 -9.9808082 0 375900 -9.9808088 -9.9808088 -0.022108502 0.089532396 0.10534771 -0.26120561 -9.9808088 0 376000 -9.9808091 -9.9808091 0.027197171 0.16519573 -0.10096735 0.01736314 -9.9808091 0 376100 -9.9808094 -9.9808094 -0.0090533171 -0.013173618 -0.010538934 -0.0034473995 -9.9808094 0 376200 -9.9808094 -9.9808094 -0.0039116142 0.0028212038 -0.010831319 -0.0037247278 -9.9808094 0 376300 -9.9808094 -9.9808094 -0.0021001161 0.0016294711 -0.012421742 0.0044919227 -9.9808094 0 376400 -9.9808094 -9.9808094 -0.0034709806 -0.0028998696 -0.0034849875 -0.0040280847 -9.9808094 0 376500 -9.9808094 -9.9808094 3.7242883e-05 2.2880152e-05 4.3688553e-05 4.5159946e-05 -9.9808094 0 376513 -9.9808094 -9.9808094 -1.1459599e-05 -4.4427063e-05 -3.2497041e-06 1.3297969e-05 -9.9808094 0 Loop time of 5.74905 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98055127061 -9.98080942294 -9.98080942294 Force two-norm initial, final = 0.0602079 1.59134e-07 Force max component initial, final = 0.0586865 1.16729e-07 Final line search alpha, max atom move = 1 1.16729e-07 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5702 | 5.5702 | 5.5702 | 0.0 | 96.89 Neigh | 0.011369 | 0.011369 | 0.011369 | 0.0 | 0.20 Comm | 0.041977 | 0.041977 | 0.041977 | 0.0 | 0.73 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.02 Other | | 0.1243 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 376513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376513 -9.9850205 -9.9850205 -8.3244875 2.274995 -1.1747022 -26.073755 -9.9850205 0 376600 -9.9853783 -9.9853783 0.19742488 0.28193446 0.27524298 0.035097203 -9.9853783 0 376700 -9.9853814 -9.9853814 -0.16910062 -0.27908495 -0.2148071 -0.01340981 -9.9853814 0 376800 -9.9853819 -9.9853819 -0.060404128 -0.13870359 0.029440535 -0.071949325 -9.9853819 0 376900 -9.9853821 -9.9853821 -0.0047278147 0.014462489 -0.010899769 -0.017746165 -9.9853821 0 377000 -9.9853821 -9.9853821 -0.015983977 -0.040783794 -0.011279431 0.0041112943 -9.9853821 0 377100 -9.9853821 -9.9853821 -6.8116636e-05 0.0001423062 -0.00022148683 -0.00012516927 -9.9853821 0 377200 -9.9853821 -9.9853821 -3.4177087e-05 -0.00023444265 0.00018862746 -5.6716072e-05 -9.9853821 0 377219 -9.9853821 -9.9853821 -3.0393828e-08 8.4044608e-07 -1.1603628e-06 2.2873519e-07 -9.9853821 0 Loop time of 4.83978 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 = -9.98502048959 -9.985382091 -9.985382091 Force two-norm initial, final = 0.0703217 8.99979e-08 Force max component initial, final = 0.0685099 1.9218e-08 Final line search alpha, max atom move = 0.5 9.609e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6849 | 4.6849 | 4.6849 | 0.0 | 96.80 Neigh | 0.014584 | 0.014584 | 0.014584 | 0.0 | 0.30 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.73 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.104 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 377219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377219 -9.9902292 -9.9902292 -9.6597008 2.1219792 -1.4833917 -29.61769 -9.9902292 0 377300 -9.9906894 -9.9906894 -0.35206139 -0.63214034 0.25745222 -0.68149604 -9.9906894 0 377400 -9.9906985 -9.9906985 -0.0033795464 0.0035495629 -0.14007487 0.12638667 -9.9906985 0 377500 -9.9907 -9.9907 -0.028868978 0.10234963 -0.015228601 -0.17372797 -9.9907 0 377600 -9.9907006 -9.9907006 -0.023781171 -0.082755117 -0.012298572 0.023710175 -9.9907006 0 377700 -9.9907007 -9.9907007 0.0070708726 -0.015296089 0.040181289 -0.0036725826 -9.9907007 0 377800 -9.9907007 -9.9907007 -5.6655033e-05 -0.0057155742 0.0046715698 0.00087403929 -9.9907007 0 377900 -9.9907007 -9.9907007 -0.00088718038 -0.004243863 0.0027989061 -0.0012165842 -9.9907007 0 378000 -9.9907007 -9.9907007 -0.000366757 -0.00086329147 -0.00052158749 0.00028460797 -9.9907007 0 378100 -9.9907007 -9.9907007 4.2461973e-05 -2.4755362e-05 -8.4506499e-05 0.00023664778 -9.9907007 0 378103 -9.9907007 -9.9907007 0.00049152 0.00049172154 0.00063838084 0.0003444576 -9.9907007 0 Loop time of 5.97143 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 = -9.99022922996 -9.99070066731 -9.99070066731 Force two-norm initial, final = 0.0797841 2.3055e-06 Force max component initial, final = 0.0777909 1.67605e-06 Final line search alpha, max atom move = 1 1.67605e-06 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7678 | 5.7678 | 5.7678 | 0.0 | 96.59 Neigh | 0.029342 | 0.029342 | 0.029342 | 0.0 | 0.49 Comm | 0.044426 | 0.044426 | 0.044426 | 0.0 | 0.74 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.02 Other | | 0.1286 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378103 -9.9960584 -9.9960584 -10.651839 1.906469 -1.5695243 -32.292461 -9.9960584 0 378200 -9.996623 -9.996623 0.55502192 -0.99963963 0.75419681 1.9105086 -9.996623 0 378300 -9.9966255 -9.9966255 -0.032274721 -0.0080314081 0.032998294 -0.12179105 -9.9966255 0 378400 -9.9966256 -9.9966256 0.072088421 0.089918796 0.060597419 0.065749048 -9.9966256 0 378500 -9.9966257 -9.9966257 -0.039476998 -0.066876109 -0.074027689 0.022472804 -9.9966257 0 378600 -9.9966257 -9.9966257 -0.02144694 -0.0085704001 0.0075398996 -0.063310319 -9.9966257 0 378700 -9.9966257 -9.9966257 -0.0028808774 -0.009646105 -0.0014493101 0.0024527829 -9.9966257 0 378800 -9.9966257 -9.9966257 -0.01277745 0.013956839 -0.017124648 -0.035164542 -9.9966257 0 378900 -9.9966258 -9.9966258 0.0012001996 0.0019610435 0.0035717966 -0.0019322415 -9.9966258 0 379000 -9.9966258 -9.9966258 5.622426e-05 1.2302136e-05 5.4385158e-05 0.00010198549 -9.9966258 0 379100 -9.9966258 -9.9966258 -2.3175863e-06 -6.6921138e-07 -1.7516636e-05 1.1233089e-05 -9.9966258 0 379160 -9.9966258 -9.9966258 -5.9476794e-10 -1.0059692e-07 9.3349403e-08 5.4632142e-09 -9.9966258 0 Loop time of 7.3285 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 = -9.99605839468 -9.996625753 -9.996625753 Force two-norm initial, final = 0.0868925 6.85828e-10 Force max component initial, final = 0.0847785 2.63947e-10 Final line search alpha, max atom move = 0.5 1.31973e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.088 | 7.088 | 7.088 | 0.0 | 96.72 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.35 Comm | 0.055207 | 0.055207 | 0.055207 | 0.0 | 0.75 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.02 Other | | 0.1583 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 379160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379160 -10.002267 -10.002267 -11.169056 1.3800126 -1.5326355 -33.354544 -10.002267 0 379200 -10.002841 -10.002841 -0.65203624 0.75020194 -1.2804423 -1.4258683 -10.002841 0 379300 -10.00287 -10.00287 0.22988394 -1.056861 0.74317238 1.0033404 -10.00287 0 379400 -10.002875 -10.002875 0.49489295 1.1732053 1.0313178 -0.71984416 -10.002875 0 379500 -10.002877 -10.002877 -0.2737382 -0.16945777 -0.53602507 -0.11573177 -10.002877 0 379600 -10.002877 -10.002877 -0.0043503738 -0.010708475 1.6994749e-05 -0.0023596412 -10.002877 0 379700 -10.002877 -10.002877 -0.0044954806 -0.01739516 0.013436899 -0.0095281806 -10.002877 0 379800 -10.002877 -10.002877 -0.0016273991 -0.00240235 -0.0021637383 -0.00031610912 -10.002877 0 379900 -10.002877 -10.002877 -0.0034752313 -0.006363367 -0.0049480411 0.0008857143 -10.002877 0 380000 -10.002877 -10.002877 -5.6941679e-05 0.00012227679 0.00036696032 -0.00066006214 -10.002877 0 380100 -10.002877 -10.002877 3.9305329e-05 2.4138117e-05 2.23825e-05 7.139537e-05 -10.002877 0 380200 -10.002877 -10.002877 -1.5992744e-05 -1.6823233e-05 -1.7538929e-05 -1.3616068e-05 -10.002877 0 380217 -10.002877 -10.002877 5.5906062e-09 2.918898e-06 -2.2666336e-06 -6.3549253e-07 -10.002877 0 Loop time of 7.38196 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 = -10.0022667132 -10.002877229 -10.002877229 Force two-norm initial, final = 0.0896518 6.24608e-08 Force max component initial, final = 0.0875248 9.92784e-09 Final line search alpha, max atom move = 0.5 4.96392e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.141 | 7.141 | 7.141 | 0.0 | 96.74 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 0.36 Comm | 0.054019 | 0.054019 | 0.054019 | 0.0 | 0.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.02 Other | | 0.159 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380217 -10.00838 -10.00838 -10.551945 0.88415222 -1.1252349 -31.414753 -10.00838 0 380300 -10.008932 -10.008932 -1.3145257 -0.81667012 0.47928724 -3.6061941 -10.008932 0 380400 -10.008935 -10.008935 0.34342002 0.32537254 0.45881016 0.24607736 -10.008935 0 380500 -10.008937 -10.008937 -0.22807665 -0.01171929 -0.17523041 -0.49728025 -10.008937 0 380600 -10.008938 -10.008938 0.0032076362 -0.22571845 0.19903336 0.036308006 -10.008938 0 380700 -10.008938 -10.008938 -0.00012655065 0.0019782538 0.0027886724 -0.0051465782 -10.008938 0 380724 -10.008938 -10.008938 -0.00064236845 -0.00090526202 -0.00084935492 -0.00017248841 -10.008938 0 Loop time of 3.49031 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 = -10.0083804503 -10.0089378656 -10.0089378656 Force two-norm initial, final = 0.0844165 3.36385e-06 Force max component initial, final = 0.0823946 2.37295e-06 Final line search alpha, max atom move = 1 2.37295e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3609 | 3.3609 | 3.3609 | 0.0 | 96.29 Neigh | 0.027204 | 0.027204 | 0.027204 | 0.0 | 0.78 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 0.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.01 Other | | 0.07506 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 380724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380724 -10.013661 -10.013661 -8.9591196 -0.063751671 -0.48055389 -26.333053 -10.013661 0 380800 -10.014047 -10.014047 0.39659809 0.44062905 0.9553991 -0.20623389 -10.014047 0 380900 -10.01405 -10.01405 0.07156846 0.03819927 -0.062110509 0.23861662 -10.01405 0 381000 -10.014051 -10.014051 0.086035144 -0.057287119 0.062295838 0.25309671 -10.014051 0 381100 -10.014053 -10.014053 -0.086221282 0.33529355 -0.34742115 -0.24653625 -10.014053 0 381200 -10.014053 -10.014053 -0.0082342396 -0.0024675916 -0.0078672175 -0.01436791 -10.014053 0 381300 -10.014053 -10.014053 -0.0007912547 -0.00076495091 -0.0010682535 -0.00054055969 -10.014053 0 381400 -10.014053 -10.014053 -0.00025866541 -0.00037912187 -0.00010753176 -0.0002893426 -10.014053 0 381436 -10.014053 -10.014053 -8.7300173e-06 -9.6809483e-06 -7.2938955e-06 -9.215208e-06 -10.014053 0 Loop time of 4.87735 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0136611756 -10.0140527701 -10.0140527701 Force two-norm initial, final = 0.0707147 1.11721e-07 Force max component initial, final = 0.0690354 2.53679e-08 Final line search alpha, max atom move = 0.5 1.26839e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7177 | 4.7177 | 4.7177 | 0.0 | 96.73 Neigh | 0.01837 | 0.01837 | 0.01837 | 0.0 | 0.38 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.73 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.1047 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 381436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381436 -10.017166 -10.017166 -6.0226855 -1.3423288 0.62200409 -17.347732 -10.017166 0 381500 -10.017324 -10.017324 -1.099518 -1.2025621 0.35538052 -2.4513725 -10.017324 0 381600 -10.017328 -10.017328 -0.043887703 0.046727629 -0.15315094 -0.025239802 -10.017328 0 381700 -10.017328 -10.017328 -0.043194882 -0.072283526 -0.017467329 -0.039833791 -10.017328 0 381800 -10.017328 -10.017328 0.0080618246 0.010338314 0.014482051 -0.00063489167 -10.017328 0 381900 -10.017328 -10.017328 -0.0003993711 -0.00017789618 0.0036888214 -0.0047090385 -10.017328 0 382000 -10.017328 -10.017328 -0.00037554869 -0.00023601456 -0.00036250826 -0.00052812323 -10.017328 0 382025 -10.017328 -10.017328 -3.0414679e-06 -4.0625633e-05 -0.00015654175 0.00018804298 -10.017328 0 Loop time of 4.09735 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171661437 -10.0173283811 -10.0173283811 Force two-norm initial, final = 0.0467077 6.66087e-07 Force max component initial, final = 0.0454629 4.92829e-07 Final line search alpha, max atom move = 1 4.92829e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9657 | 3.9657 | 3.9657 | 0.0 | 96.79 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.33 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.02 Other | | 0.08762 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 382025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382025 -10.018096 -10.018096 -1.5104556 -2.3661071 1.8923852 -4.0576451 -10.018096 0 382100 -10.018105 -10.018105 -0.031673857 -0.031237263 0.024549849 -0.088334156 -10.018105 0 382200 -10.018105 -10.018105 0.0057696624 0.0034124913 -0.0076268962 0.021523392 -10.018105 0 382300 -10.018105 -10.018105 -0.0045882815 0.0051549181 0.0046630866 -0.023582849 -10.018105 0 382400 -10.018105 -10.018105 -0.0010657181 -0.0016446496 -0.00013512717 -0.0014173774 -10.018105 0 382442 -10.018105 -10.018105 -0.00021635289 -0.00028735595 -0.00015216165 -0.00020954108 -10.018105 0 Loop time of 2.82197 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 = -10.0180963179 -10.0181053368 -10.0181053368 Force two-norm initial, final = 0.0134836 1.07498e-06 Force max component initial, final = 0.0106314 7.52887e-07 Final line search alpha, max atom move = 1 7.52887e-07 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7354 | 2.7354 | 2.7354 | 0.0 | 96.93 Neigh | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 0.18 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 0.72 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.02 Other | | 0.06037 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 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 : 382442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382442 -10.016287 -10.016287 3.4836515 -3.1495917 3.290803 10.309743 -10.016287 0 382500 -10.016338 -10.016338 0.0055455085 0.23489134 -0.04418854 -0.17406627 -10.016338 0 382600 -10.016339 -10.016339 0.043198685 0.010310937 0.098809802 0.020475315 -10.016339 0 382700 -10.016339 -10.016339 -0.00256667 -0.026044907 -0.01263379 0.030978687 -10.016339 0 382800 -10.016339 -10.016339 0.001180227 0.002450778 0.00024573726 0.00084416582 -10.016339 0 382900 -10.016339 -10.016339 0.003237361 0.0072373848 0.0066334166 -0.0041587184 -10.016339 0 383000 -10.016339 -10.016339 0.00070546039 0.00088037601 0.00090132775 0.00033467742 -10.016339 0 383100 -10.016339 -10.016339 0.00069268987 0.00062468301 0.00031926793 0.0011341187 -10.016339 0 383154 -10.016339 -10.016339 -3.8936633e-05 -3.6083146e-05 -3.8656978e-05 -4.2069773e-05 -10.016339 0 Loop time of 4.91621 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.016286536 -10.0163389134 -10.0163389134 Force two-norm initial, final = 0.0301126 4.05068e-07 Force max component initial, final = 0.027011 1.10216e-07 Final line search alpha, max atom move = 0.5 5.51082e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7661 | 4.7661 | 4.7661 | 0.0 | 96.95 Neigh | 0.0078754 | 0.0078754 | 0.0078754 | 0.0 | 0.16 Comm | 0.035168 | 0.035168 | 0.035168 | 0.0 | 0.72 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.1061 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 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 : 383154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383154 -10.012408 -10.012408 7.1781817 -4.1366237 4.158106 21.513063 -10.012408 0 383200 -10.012622 -10.012622 -1.1319132 -0.96589682 -0.93156667 -1.4982761 -10.012622 0 383300 -10.012633 -10.012633 -0.05131645 -0.075364472 0.014896582 -0.093481459 -10.012633 0 383400 -10.012633 -10.012633 -0.0075164274 -0.0099989841 -0.012363043 -0.00018725561 -10.012633 0 383500 -10.012633 -10.012633 -0.00093308438 0.0015350727 -0.0025354685 -0.0017988574 -10.012633 0 383595 -10.012633 -10.012633 -0.00037556328 4.202598e-05 -0.00078601866 -0.00038269717 -10.012633 0 Loop time of 3.03454 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0124077164 -10.0126334484 -10.0126334484 Force two-norm initial, final = 0.059786 2.30752e-06 Force max component initial, final = 0.0563699 2.0599e-06 Final line search alpha, max atom move = 1 2.0599e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9336 | 2.9336 | 2.9336 | 0.0 | 96.67 Neigh | 0.013392 | 0.013392 | 0.013392 | 0.0 | 0.44 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.02 Other | | 0.06478 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 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 : 383595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383595 -10.007474 -10.007474 9.6986347 -4.1958336 4.619822 28.671916 -10.007474 0 383600 -10.007678 -10.007678 -35.873382 -46.872538 -38.446827 -22.300781 -10.007678 0 383700 -10.007856 -10.007856 0.50924069 0.64246274 0.43023116 0.45502817 -10.007856 0 383800 -10.007856 -10.007856 0.010017697 0.07226022 -0.086617786 0.044410657 -10.007856 0 383900 -10.007856 -10.007856 -0.0094324172 0.0066834033 -0.0069671301 -0.028013525 -10.007856 0 384000 -10.007857 -10.007857 -0.0063949567 -0.025257939 0.030668068 -0.024594999 -10.007857 0 384046 -10.007857 -10.007857 0.00032809787 0.00052827392 1.8622704e-06 0.00045415741 -10.007857 0 Loop time of 3.08249 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.007473571 -10.0078565251 -10.0078565251 Force two-norm initial, final = 0.0787027 2.6279e-06 Force max component initial, final = 0.0751467 1.38525e-06 Final line search alpha, max atom move = 1 1.38525e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9789 | 2.9789 | 2.9789 | 0.0 | 96.64 Neigh | 0.014126 | 0.014126 | 0.014126 | 0.0 | 0.46 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 0.74 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.02 Other | | 0.06601 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384046 -10.004261 -10.004261 6.9314794 1.5195329 -0.86720686 20.142112 -10.004261 0 384100 -10.004448 -10.004448 -0.11953477 -0.20749891 0.01592401 -0.1670294 -10.004448 0 384200 -10.004452 -10.004452 0.0088681124 0.0073408081 0.020002735 -0.00073920566 -10.004452 0 384300 -10.004452 -10.004452 0.00039309711 -0.0015153031 0.00022862126 0.0024659731 -10.004452 0 384400 -10.004452 -10.004452 -5.0115138e-07 -2.92809e-05 4.7653693e-05 -1.9876247e-05 -10.004452 0 384500 -10.004452 -10.004452 -8.5931313e-05 -0.00023795041 -0.00053226199 0.00051241846 -10.004452 0 384600 -10.004452 -10.004452 -0.00021398958 -0.00017633263 -0.00027054408 -0.00019509203 -10.004452 0 384700 -10.004452 -10.004452 -2.0647865e-07 -0.00023137041 0.00040914634 -0.00017839536 -10.004452 0 384767 -10.004452 -10.004452 2.0335672e-06 -6.5742149e-05 0.00010690682 -3.5063965e-05 -10.004452 0 Loop time of 4.90691 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0042610628 -10.0044518646 -10.0044518646 Force two-norm initial, final = 0.0542704 5.83807e-07 Force max component initial, final = 0.0528087 2.8037e-07 Final line search alpha, max atom move = 0.5 1.40185e-07 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7506 | 4.7506 | 4.7506 | 0.0 | 96.81 Neigh | 0.014188 | 0.014188 | 0.014188 | 0.0 | 0.29 Comm | 0.035639 | 0.035639 | 0.035639 | 0.0 | 0.73 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.02 Other | | 0.1055 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 14 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 : 384767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384767 -9.998664 -9.998664 11.225084 -3.6320484 3.8060887 33.501211 -9.998664 0 384800 -9.9991173 -9.9991173 0.16474286 -0.62130964 0.63494052 0.48059768 -9.9991173 0 384900 -9.999151 -9.999151 0.63654088 0.90497064 1.3133545 -0.30870252 -9.999151 0 385000 -9.9991553 -9.9991553 0.028345968 0.22974663 -0.15335149 0.0086427589 -9.9991553 0 385100 -9.9991556 -9.9991556 -0.049594827 0.025729518 -0.13999448 -0.034519519 -9.9991556 0 385200 -9.9991557 -9.9991557 -0.0076050003 -0.018892668 -0.026037744 0.022115411 -9.9991557 0 385300 -9.9991557 -9.9991557 -0.0022717912 0.012132681 -0.056323173 0.037375118 -9.9991557 0 385400 -9.9991557 -9.9991557 0.0011471217 -0.0069061184 0.0037730993 0.0065743843 -9.9991557 0 385500 -9.9991557 -9.9991557 1.17548e-05 -5.4770078e-05 0.00011620511 -2.6170628e-05 -9.9991557 0 385516 -9.9991557 -9.9991557 -2.2829776e-05 -1.9195082e-05 -2.1632305e-05 -2.7661941e-05 -9.9991557 0 Loop time of 5.17545 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99866401188 -9.99915571136 -9.99915571136 Force two-norm initial, final = 0.090936 1.36109e-07 Force max component initial, final = 0.0878558 7.25387e-08 Final line search alpha, max atom move = 0.5 3.62693e-08 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0044 | 5.0044 | 5.0044 | 0.0 | 96.69 Neigh | 0.021078 | 0.021078 | 0.021078 | 0.0 | 0.41 Comm | 0.037969 | 0.037969 | 0.037969 | 0.0 | 0.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.02 Other | | 0.111 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 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 : 385516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385516 -9.9937887 -9.9937887 10.221015 -3.8436417 3.4123218 31.094366 -9.9937887 0 385600 -9.9942155 -9.9942155 1.0029088 2.8197933 0.79006389 -0.60113065 -9.9942155 0 385700 -9.9942196 -9.9942196 -0.080404047 -0.24505131 -0.078818621 0.082657786 -9.9942196 0 385800 -9.9942197 -9.9942197 -0.013468965 -0.022066739 0.069404339 -0.087744495 -9.9942197 0 385900 -9.9942198 -9.9942198 -0.0025051134 0.015357451 -0.010533151 -0.01233964 -9.9942198 0 386000 -9.9942198 -9.9942198 -0.00052252859 -0.00049950048 0.00010567231 -0.0011737576 -9.9942198 0 386100 -9.9942198 -9.9942198 -0.00061660617 0.0018442012 0.00037236631 -0.0040663861 -9.9942198 0 386118 -9.9942198 -9.9942198 -0.00051124083 0.00068208018 -0.00054533459 -0.0016704681 -9.9942198 0 Loop time of 4.13191 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99378865923 -9.99421977899 -9.99421977899 Force two-norm initial, final = 0.084562 5.04446e-06 Force max component initial, final = 0.0815772 4.38236e-06 Final line search alpha, max atom move = 1 4.38236e-06 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9935 | 3.9935 | 3.9935 | 0.0 | 96.65 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.44 Comm | 0.03044 | 0.03044 | 0.03044 | 0.0 | 0.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.02 Other | | 0.08913 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 386118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386118 -9.9895585 -9.9895585 9.0923421 -3.2363253 2.9349309 27.578421 -9.9895585 0 386200 -9.9898946 -9.9898946 -0.11227915 -1.8723139 0.57184853 0.96362797 -9.9898946 0 386300 -9.9898954 -9.9898954 0.006991185 0.015639737 -0.0051419388 0.010475757 -9.9898954 0 386400 -9.9898955 -9.9898955 0.0063445543 0.0075363531 0.020240744 -0.0087434346 -9.9898955 0 386500 -9.9898955 -9.9898955 -0.0002829531 -0.00044243374 -0.0036094329 0.0032030073 -9.9898955 0 386600 -9.9898955 -9.9898955 9.5174016e-06 8.1712271e-05 5.1666125e-05 -0.00010482619 -9.9898955 0 386700 -9.9898955 -9.9898955 9.5074505e-08 -1.851162e-07 -5.4465852e-07 1.0149982e-06 -9.9898955 0 386800 -9.9898955 -9.9898955 -6.0171115e-09 2.2244653e-08 3.1634668e-08 -7.1930655e-08 -9.9898955 0 386900 -9.9898955 -9.9898955 2.869003e-09 9.2304584e-09 3.2966423e-09 -3.9200917e-09 -9.9898955 0 386960 -9.9898955 -9.9898955 1.0236543e-09 1.2033064e-09 7.2061154e-10 1.1470449e-09 -9.9898955 0 Loop time of 5.73042 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98955846282 -9.98989553419 -9.98989553419 Force two-norm initial, final = 0.0749118 5.03499e-12 Force max component initial, final = 0.072381 3.15946e-12 Final line search alpha, max atom move = 1 3.15946e-12 Iterations, force evaluations = 842 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5517 | 5.5517 | 5.5517 | 0.0 | 96.88 Neigh | 0.012997 | 0.012997 | 0.012997 | 0.0 | 0.23 Comm | 0.041497 | 0.041497 | 0.041497 | 0.0 | 0.72 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.1231 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 386960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386960 -9.9860683 -9.9860683 7.736622 -2.6637819 2.4275293 23.446118 -9.9860683 0 387000 -9.9862935 -9.9862935 0.58336612 0.54711565 0.0099954672 1.1929872 -9.9862935 0 387100 -9.9863068 -9.9863068 0.12776887 9.3724614e-05 0.075889679 0.30732322 -9.9863068 0 387200 -9.9863068 -9.9863068 0.0010256546 -0.0052464591 -0.01147907 0.019802493 -9.9863068 0 387300 -9.9863069 -9.9863069 -0.0020572851 -0.0032748843 -0.0029139752 1.7004187e-05 -9.9863069 0 387400 -9.9863069 -9.9863069 0.00017375502 4.7105538e-05 0.00090452837 -0.00043036886 -9.9863069 0 387419 -9.9863069 -9.9863069 -0.00016648807 0.00010431094 -0.00024814006 -0.00035563508 -9.9863069 0 Loop time of 3.18747 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98606825933 -9.98630686145 -9.98630686145 Force two-norm initial, final = 0.0635965 1.32549e-06 Force max component initial, final = 0.0615571 9.33696e-07 Final line search alpha, max atom move = 1 9.33696e-07 Iterations, force evaluations = 459 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0775 | 3.0775 | 3.0775 | 0.0 | 96.55 Neigh | 0.017199 | 0.017199 | 0.017199 | 0.0 | 0.54 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 0.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.02 Other | | 0.06859 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 387419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387419 -9.9833537 -9.9833537 5.9655134 -2.1705561 1.8458213 18.221275 -9.9833537 0 387500 -9.9835003 -9.9835003 -0.68071284 -1.0247544 -0.43234594 -0.5850382 -9.9835003 0 387600 -9.9835007 -9.9835007 -0.0082487025 -0.030409186 -0.031615549 0.037278627 -9.9835007 0 387700 -9.9835008 -9.9835008 0.00061937437 -0.0039078213 -0.0042198107 0.0099857551 -9.9835008 0 387800 -9.9835008 -9.9835008 0.0007289105 0.0004402675 0.0005224468 0.0012240172 -9.9835008 0 387822 -9.9835008 -9.9835008 4.6657401e-05 9.9827516e-05 2.6336182e-05 1.3808503e-05 -9.9835008 0 Loop time of 2.76351 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 = energy tolerance Energy initial, next-to-last, final = -9.98335370445 -9.9835007543 -9.9835007543 Force two-norm initial, final = 0.0494556 3.94535e-07 Force max component initial, final = 0.0478541 2.62247e-07 Final line search alpha, max atom move = 1 2.62247e-07 Iterations, force evaluations = 403 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6685 | 2.6685 | 2.6685 | 0.0 | 96.56 Neigh | 0.01438 | 0.01438 | 0.01438 | 0.0 | 0.52 Comm | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.02 Other | | 0.05956 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 387822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387822 -9.9814138 -9.9814138 4.2028246 -1.5850814 1.2730559 12.920499 -9.9814138 0 387900 -9.9814884 -9.9814884 -0.50586966 -1.0161411 -0.23646253 -0.26500534 -9.9814884 0 388000 -9.9814892 -9.9814892 -0.065176344 -0.11314713 -0.012131183 -0.07025072 -9.9814892 0 388100 -9.9814893 -9.9814893 0.012004388 0.032292315 0.037509982 -0.033789134 -9.9814893 0 388200 -9.9814894 -9.9814894 -0.0030373953 0.016816158 0.0029823451 -0.028910689 -9.9814894 0 388300 -9.9814894 -9.9814894 -0.00035154981 -0.0045083602 0.0043050625 -0.00085135174 -9.9814894 0 388400 -9.9814894 -9.9814894 -6.1114909e-06 -2.1216898e-05 -0.00010381993 0.00010670235 -9.9814894 0 388500 -9.9814894 -9.9814894 -2.2780814e-06 -3.4603027e-06 -1.5416626e-06 -1.8322789e-06 -9.9814894 0 388600 -9.9814894 -9.9814894 6.6548663e-06 6.974414e-06 1.1341034e-05 1.6491511e-06 -9.9814894 0 388688 -9.9814894 -9.9814894 5.5541287e-09 -2.4113922e-09 1.3136569e-08 5.9372089e-09 -9.9814894 0 Loop time of 6.09826 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98141375251 -9.98148937452 -9.98148937452 Force two-norm initial, final = 0.0350833 4.30646e-11 Force max component initial, final = 0.0339411 3.45143e-11 Final line search alpha, max atom move = 1 3.45143e-11 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9161 | 5.9161 | 5.9161 | 0.0 | 97.01 Neigh | 0.0060208 | 0.0060208 | 0.0060208 | 0.0 | 0.10 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 0.71 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.02 Other | | 0.1314 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 388688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388688 -9.9802485 -9.9802485 2.4869982 -1.1049208 0.80672962 7.7591859 -9.9802485 0 388700 -9.9802705 -9.9802705 0.25510487 0.23421106 0.19784789 0.33325567 -9.9802705 0 388800 -9.980276 -9.980276 -0.042829098 -0.082379134 -0.078902637 0.032794476 -9.980276 0 388900 -9.9802761 -9.9802761 -0.01601297 -0.048381844 -0.016604286 0.016947219 -9.9802761 0 389000 -9.9802762 -9.9802762 -0.0080319274 -0.011513436 -0.002114291 -0.010468055 -9.9802762 0 389100 -9.9802762 -9.9802762 0.00010339972 -0.00050956525 8.1280112e-05 0.0007384843 -9.9802762 0 389200 -9.9802762 -9.9802762 7.5003315e-07 5.2081374e-06 -4.1148547e-06 1.1568168e-06 -9.9802762 0 389300 -9.9802762 -9.9802762 1.3167076e-07 1.5036637e-07 -7.7070925e-07 1.0153551e-06 -9.9802762 0 389394 -9.9802762 -9.9802762 4.21632e-10 5.347589e-10 -3.7993032e-11 7.6813013e-10 -9.9802762 0 Loop time of 4.93522 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 = -9.98024846789 -9.98027616439 -9.98027616439 Force two-norm initial, final = 0.0211314 3.74166e-11 Force max component initial, final = 0.0203864 9.69079e-12 Final line search alpha, max atom move = 0.5 4.84539e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7847 | 4.7847 | 4.7847 | 0.0 | 96.95 Neigh | 0.0066562 | 0.0066562 | 0.0066562 | 0.0 | 0.13 Comm | 0.035615 | 0.035615 | 0.035615 | 0.0 | 0.72 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.1073 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 389394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389394 -9.979851 -9.979851 0.90571947 -0.25192236 0.26478009 2.7043007 -9.979851 0 389400 -9.9798533 -9.9798533 0.14800912 0.42005132 0.43658968 -0.41261363 -9.9798533 0 389500 -9.9798544 -9.9798544 -0.085823015 -0.031827126 -0.15154788 -0.074094041 -9.9798544 0 389600 -9.9798544 -9.9798544 -0.01057824 -0.024913409 -0.0020209533 -0.0048003583 -9.9798544 0 389700 -9.9798544 -9.9798544 -0.0019216765 0.0014521366 -0.0046513379 -0.0025658282 -9.9798544 0 389759 -9.9798544 -9.9798544 -1.0688515e-05 -0.00014804765 -0.00016646905 0.00028245116 -9.9798544 0 Loop time of 2.56457 on 1 procs for 365 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 = -9.97985100131 -9.97985442807 -9.97985442807 Force two-norm initial, final = 0.00732147 1.1849e-06 Force max component initial, final = 0.00710599 7.42187e-07 Final line search alpha, max atom move = 0.5 3.71094e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4881 | 2.4881 | 2.4881 | 0.0 | 97.02 Neigh | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 0.09 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.02 Other | | 0.05539 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 389759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389759 -9.9802175 -9.9802175 -0.69769254 0.33459981 -0.21730638 -2.210371 -9.9802175 0 389800 -9.9802198 -9.9802198 0.017218249 0.020103083 0.012294384 0.019257281 -9.9802198 0 389900 -9.9802199 -9.9802199 0.0021959614 -0.00131256 0.0017943752 0.006106069 -9.9802199 0 390000 -9.9802199 -9.9802199 0.0011310627 -0.0022234891 0.0057699525 -0.00015327524 -9.9802199 0 390100 -9.9802199 -9.9802199 0.00097658307 0.0046918478 0.0003900858 -0.0021521844 -9.9802199 0 390200 -9.9802199 -9.9802199 1.7764996e-05 9.2084002e-06 2.7953949e-05 1.6132639e-05 -9.9802199 0 390300 -9.9802199 -9.9802199 -4.6468545e-07 -3.9165401e-07 7.812779e-07 -1.7836802e-06 -9.9802199 0 390356 -9.9802199 -9.9802199 -4.8970832e-09 -3.7573392e-08 5.4006103e-09 1.7481532e-08 -9.9802199 0 Loop time of 4.32409 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 = -9.98021751935 -9.98021987479 -9.98021987479 Force two-norm initial, final = 0.0060263 1.73047e-10 Force max component initial, final = 0.00580834 9.87306e-11 Final line search alpha, max atom move = 1 9.87306e-11 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1969 | 4.1969 | 4.1969 | 0.0 | 97.06 Neigh | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.05 Comm | 0.030832 | 0.030832 | 0.030832 | 0.0 | 0.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.09344 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 390356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390356 -9.981352 -9.981352 -2.3569593 0.83599364 -0.71251865 -7.1943529 -9.981352 0 390400 -9.9813747 -9.9813747 -0.02312343 0.034298077 0.22579142 -0.32945979 -9.9813747 0 390500 -9.981376 -9.981376 -0.010449268 0.24291513 -0.03197238 -0.24229056 -9.981376 0 390600 -9.9813763 -9.9813763 0.061585176 0.10098311 0.10754296 -0.023770545 -9.9813763 0 390700 -9.9813764 -9.9813764 0.037595024 0.022080782 0.050346358 0.040357933 -9.9813764 0 390800 -9.9813764 -9.9813764 -0.00010239068 -0.0079702668 0.0054910365 0.0021720583 -9.9813764 0 390900 -9.9813764 -9.9813764 0.0044953061 0.0073522137 0.0010076991 0.0051260056 -9.9813764 0 391000 -9.9813764 -9.9813764 0.00035170193 0.00022020034 0.0014279432 -0.00059303773 -9.9813764 0 391074 -9.9813764 -9.9813764 0.00017336081 -0.00039497771 -0.00098337476 0.0018984349 -9.9813764 0 Loop time of 4.99865 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98135201153 -9.98137638805 -9.98137638805 Force two-norm initial, final = 0.0195065 5.73307e-06 Force max component initial, final = 0.0189045 4.9885e-06 Final line search alpha, max atom move = 1 4.9885e-06 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8509 | 4.8509 | 4.8509 | 0.0 | 97.04 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.07 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 0.71 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1076 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 391074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391074 -9.9832599 -9.9832599 -3.7126956 1.4450966 -1.0225752 -11.560608 -9.9832599 0 391100 -9.9833212 -9.9833212 0.062285846 -0.60489099 0.96184747 -0.17009894 -9.9833212 0 391200 -9.9833262 -9.9833262 0.15776688 -0.049370158 0.052827425 0.46984336 -9.9833262 0 391300 -9.9833267 -9.9833267 0.059485081 -0.030780479 0.054769148 0.15446658 -9.9833267 0 391400 -9.9833268 -9.9833268 0.013783282 0.0097720907 -0.0068261371 0.038403893 -9.9833268 0 391500 -9.9833268 -9.9833268 0.003136572 0.0095356652 -0.0095997056 0.0094737565 -9.9833268 0 391600 -9.9833268 -9.9833268 -6.0694065e-05 5.2622773e-06 -0.00040503221 0.00021768774 -9.9833268 0 391674 -9.9833268 -9.9833268 6.8689889e-06 -1.6791324e-06 -1.2539996e-05 3.4826096e-05 -9.9833268 0 Loop time of 4.05753 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98325991804 -9.98332681958 -9.98332681958 Force two-norm initial, final = 0.0313834 1.52974e-07 Force max component initial, final = 0.0303745 9.1503e-08 Final line search alpha, max atom move = 1 9.1503e-08 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9311 | 3.9311 | 3.9311 | 0.0 | 96.88 Neigh | 0.0087512 | 0.0087512 | 0.0087512 | 0.0 | 0.22 Comm | 0.029323 | 0.029323 | 0.029323 | 0.0 | 0.72 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.02 Other | | 0.08752 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 391674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391674 -9.985942 -9.985942 -5.3326785 1.9339879 -1.6621381 -16.269885 -9.985942 0 391700 -9.9860611 -9.9860611 -0.41954274 -0.33718167 -0.33455025 -0.58689631 -9.9860611 0 391800 -9.9860703 -9.9860703 -0.041175417 0.33395557 -0.51453564 0.057053816 -9.9860703 0 391900 -9.9860722 -9.9860722 0.056030712 -0.071636582 0.10232776 0.13740096 -9.9860722 0 392000 -9.9860731 -9.9860731 -0.10136102 -0.029838857 -0.081045602 -0.1931986 -9.9860731 0 392100 -9.9860737 -9.9860737 0.0075720448 0.0043548652 0.033062036 -0.014700767 -9.9860737 0 392200 -9.9860737 -9.9860737 -0.0036415365 -0.019292243 -0.0036654365 0.012033069 -9.9860737 0 392300 -9.9860737 -9.9860737 0.0018972534 0.004813528 0.0018223045 -0.00094407229 -9.9860737 0 392400 -9.9860737 -9.9860737 0.00049149225 -7.4560229e-05 -0.00028803339 0.0018370704 -9.9860737 0 392500 -9.9860737 -9.9860737 -0.00091661099 0.00050077081 0.00043798175 -0.0036885855 -9.9860737 0 392600 -9.9860737 -9.9860737 5.9755701e-06 -3.6315193e-06 -1.0022352e-07 2.1658453e-05 -9.9860737 0 392700 -9.9860737 -9.9860737 6.0233788e-07 2.4509062e-06 2.0121309e-06 -2.6560236e-06 -9.9860737 0 392729 -9.9860737 -9.9860737 -1.7783071e-07 -3.2053396e-07 -3.0971748e-07 9.6759326e-08 -9.9860737 0 Loop time of 7.25946 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98594196523 -9.9860736839 -9.9860736839 Force two-norm initial, final = 0.0441578 2.27387e-09 Force max component initial, final = 0.0427406 8.41807e-10 Final line search alpha, max atom move = 0.5 4.20903e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0384 | 7.0384 | 7.0384 | 0.0 | 96.95 Neigh | 0.01377 | 0.01377 | 0.01377 | 0.0 | 0.19 Comm | 0.051864 | 0.051864 | 0.051864 | 0.0 | 0.71 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.02 Other | | 0.154 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 392729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392729 -9.9893927 -9.9893927 -6.5784433 2.3979343 -1.9242408 -20.209023 -9.9893927 0 392800 -9.9896004 -9.9896004 0.089494907 0.22710277 0.046845423 -0.0054634724 -9.9896004 0 392900 -9.9896027 -9.9896027 -0.054081172 -0.2150601 -0.040945048 0.093761633 -9.9896027 0 393000 -9.9896031 -9.9896031 -0.098793749 0.0054198838 -0.14277414 -0.15902699 -9.9896031 0 393100 -9.9896035 -9.9896035 -0.012370941 -0.073195212 -0.042426473 0.078508862 -9.9896035 0 393200 -9.9896036 -9.9896036 -0.0003956781 -2.0932407e-05 -0.002130945 0.00096484315 -9.9896036 0 393300 -9.9896036 -9.9896036 0.00010795755 -0.00092812745 0.0021347133 -0.0008827132 -9.9896036 0 393400 -9.9896036 -9.9896036 -7.4437434e-05 3.0773605e-05 -0.00082094664 0.00056686073 -9.9896036 0 393440 -9.9896036 -9.9896036 3.8190557e-08 -4.2273381e-06 1.5346785e-05 -1.1004876e-05 -9.9896036 0 Loop time of 4.91878 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 = -9.9893926954 -9.98960358263 -9.98960358263 Force two-norm initial, final = 0.0548346 8.27251e-08 Force max component initial, final = 0.0530759 4.02952e-08 Final line search alpha, max atom move = 0.5 2.01476e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7627 | 4.7627 | 4.7627 | 0.0 | 96.83 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.27 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.1063 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 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 : 393440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393440 -9.9935775 -9.9935775 -7.9769301 2.5310403 -2.5246855 -23.937145 -9.9935775 0 393500 -9.9938727 -9.9938727 -0.86125043 -1.025237 -0.15942584 -1.3990885 -9.9938727 0 393600 -9.9938769 -9.9938769 -0.19616464 -0.095603642 -0.31771164 -0.17517862 -9.9938769 0 393700 -9.9938773 -9.9938773 0.10852466 0.18663309 0.012714448 0.12622646 -9.9938773 0 393800 -9.9938779 -9.9938779 0.00086627134 0.50109538 -0.26279297 -0.2357036 -9.9938779 0 393900 -9.993878 -9.993878 -0.022525599 0.0038294379 -0.029019774 -0.04238646 -9.993878 0 394000 -9.993878 -9.993878 0.0019765849 -0.0013495877 0.0098164898 -0.0025371475 -9.993878 0 394100 -9.993878 -9.993878 0.00083694459 -0.0020320222 0.0021059922 0.0024368637 -9.993878 0 394200 -9.993878 -9.993878 -0.00044506355 -0.00037640137 -0.00076325277 -0.00019553649 -9.993878 0 394300 -9.993878 -9.993878 2.8605893e-05 -0.00034208948 7.0719921e-05 0.00035718724 -9.993878 0 394400 -9.993878 -9.993878 6.9079938e-08 5.244511e-08 1.8601893e-07 -3.122423e-08 -9.993878 0 394497 -9.993878 -9.993878 7.6227302e-11 -1.7315008e-10 1.0563777e-10 2.9619421e-10 -9.993878 0 Loop time of 7.28479 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 = -9.99357754074 -9.99387801901 -9.99387801901 Force two-norm initial, final = 0.0649186 1.77398e-11 Force max component initial, final = 0.0628485 3.92002e-12 Final line search alpha, max atom move = 0.5 1.96001e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0584 | 7.0584 | 7.0584 | 0.0 | 96.89 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 0.21 Comm | 0.052581 | 0.052581 | 0.052581 | 0.0 | 0.72 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.02 Other | | 0.1568 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394497 -9.9983907 -9.9983907 -8.8599116 2.9730502 -2.856107 -26.696678 -9.9983907 0 394500 -9.9984196 -9.9984196 2.9951751 -9.1066823 0.66403883 17.428169 -9.9984196 0 394600 -9.9987623 -9.9987623 0.94609354 0.23850851 1.2795486 1.3202235 -9.9987623 0 394700 -9.998769 -9.998769 -0.13432695 -0.29459684 0.22850882 -0.33689284 -9.998769 0 394800 -9.9987712 -9.9987712 -0.029089286 0.2875528 -0.17803544 -0.19678522 -9.9987712 0 394900 -9.9987733 -9.9987733 0.010312321 -0.0024152858 -0.00011239088 0.03346464 -9.9987733 0 395000 -9.9987733 -9.9987733 -0.013039079 -0.025017828 -0.00014776463 -0.013951644 -9.9987733 0 395100 -9.9987734 -9.9987734 -0.0044069187 -0.0076833305 -0.0015218498 -0.0040155758 -9.9987734 0 395200 -9.9987734 -9.9987734 9.2865752e-05 -0.00027138867 8.1316011e-05 0.00046866992 -9.9987734 0 395300 -9.9987734 -9.9987734 0.00020427781 8.2488205e-05 0.00029672545 0.00023361978 -9.9987734 0 395400 -9.9987734 -9.9987734 1.6867574e-06 2.7786449e-06 4.3383686e-07 1.8477906e-06 -9.9987734 0 395500 -9.9987734 -9.9987734 6.469569e-08 1.2446591e-07 -2.2618636e-08 9.2239802e-08 -9.9987734 0 395550 -9.9987734 -9.9987734 2.6573359e-10 3.4093605e-10 2.7435735e-10 1.8190736e-10 -9.9987734 0 Loop time of 6.97342 on 1 procs for 1053 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 = -9.99839066738 -9.99877335158 -9.99877335158 Force two-norm initial, final = 0.0724629 1.63394e-12 Force max component initial, final = 0.0700692 8.94408e-13 Final line search alpha, max atom move = 1 8.94408e-13 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7578 | 6.7578 | 6.7578 | 0.0 | 96.91 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 0.18 Comm | 0.051192 | 0.051192 | 0.051192 | 0.0 | 0.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.02 Other | | 0.1504 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395550 -10.003616 -10.003616 -9.4045136 3.0974162 -3.1550724 -28.155884 -10.003616 0 395600 -10.004033 -10.004033 0.39051393 0.57803577 0.56554072 0.0279653 -10.004033 0 395700 -10.004051 -10.004051 -0.017849569 -0.043028904 -0.00095425196 -0.0095655496 -10.004051 0 395800 -10.004051 -10.004051 -0.035812465 -0.055215379 -0.031690113 -0.020531903 -10.004051 0 395900 -10.004051 -10.004051 -0.0078262545 -0.0075027059 -0.014813409 -0.0011626484 -10.004051 0 396000 -10.004051 -10.004051 -0.0030167748 -0.0023958763 -0.002429411 -0.0042250371 -10.004051 0 396100 -10.004051 -10.004051 3.2030513e-06 1.6143506e-05 1.961325e-06 -8.4956765e-06 -10.004051 0 396159 -10.004051 -10.004051 8.2400931e-06 -3.3280152e-07 1.2327879e-05 1.2725202e-05 -10.004051 0 Loop time of 4.06053 on 1 procs for 609 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0036163534 -10.0040507754 -10.0040507754 Force two-norm initial, final = 0.0764591 6.69202e-08 Force max component initial, final = 0.0738706 3.3388e-08 Final line search alpha, max atom move = 1 3.3388e-08 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9207 | 3.9207 | 3.9207 | 0.0 | 96.56 Neigh | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.55 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 0.75 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.02 Other | | 0.08652 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396159 -10.008866 -10.008866 -9.2699129 3.0910064 -3.300358 -27.600387 -10.008866 0 396200 -10.009267 -10.009267 -0.34244117 0.45256997 -1.5752198 0.095326354 -10.009267 0 396300 -10.009288 -10.009288 -0.051919942 -0.036828064 0.015471334 -0.1344031 -10.009288 0 396400 -10.009288 -10.009288 0.014296576 0.010259869 0.024522161 0.0081076967 -10.009288 0 396500 -10.009288 -10.009288 -0.0021322075 0.0091083976 -0.0030098379 -0.012495182 -10.009288 0 396600 -10.009288 -10.009288 -0.0014847058 -0.0014169772 -0.0023187291 -0.00071841118 -10.009288 0 396700 -10.009288 -10.009288 0.00010374326 0.00013829095 0.00014762988 2.5308943e-05 -10.009288 0 396800 -10.009288 -10.009288 -3.77799e-06 -7.1886383e-06 -4.2336498e-06 8.8317977e-08 -10.009288 0 396872 -10.009288 -10.009288 2.4462319e-07 -4.1023517e-08 2.8634742e-07 4.8854568e-07 -10.009288 0 Loop time of 5.39665 on 1 procs for 713 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0088656113 -10.0092882729 -10.0092882729 Force two-norm initial, final = 0.0750203 1.5791e-09 Force max component initial, final = 0.072384 1.28133e-09 Final line search alpha, max atom move = 0.5 6.40664e-10 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2172 | 5.2172 | 5.2172 | 0.0 | 96.67 Neigh | 0.019985 | 0.019985 | 0.019985 | 0.0 | 0.37 Comm | 0.036262 | 0.036262 | 0.036262 | 0.0 | 0.67 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1222 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 396872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396872 -10.0135 -10.0135 -7.8838818 2.9476134 -3.1108462 -23.488413 -10.0135 0 396900 -10.013788 -10.013788 -0.33213161 3.1929824 -2.4343663 -1.7550109 -10.013788 0 397000 -10.013806 -10.013806 0.34003984 0.2344986 0.6879387 0.097682235 -10.013806 0 397100 -10.013809 -10.013809 0.073114672 0.14737061 -0.043694261 0.11566767 -10.013809 0 397200 -10.01381 -10.01381 0.16707129 0.0045471398 0.23392427 0.26274245 -10.01381 0 397300 -10.01381 -10.01381 -0.011077914 -0.013068371 -0.0073643361 -0.012801035 -10.01381 0 397400 -10.01381 -10.01381 0.0080344589 0.010852055 0.0046765351 0.0085747873 -10.01381 0 397500 -10.01381 -10.01381 -0.0027086118 -0.010643613 -0.00091333625 0.0034311137 -10.01381 0 397600 -10.01381 -10.01381 0.001646 -0.00025812409 0.0032797203 0.0019164039 -10.01381 0 397700 -10.01381 -10.01381 0.0019882677 0.0018702477 0.0020893981 0.0020051574 -10.01381 0 397800 -10.01381 -10.01381 0.00075463475 0.0017866168 0.00017332801 0.00030395945 -10.01381 0 397900 -10.01381 -10.01381 0.00089934874 0.0020010212 -4.9617892e-06 0.00070198679 -10.01381 0 397932 -10.01381 -10.01381 -3.3603046e-09 2.8138386e-05 -4.068637e-05 1.2537904e-05 -10.01381 0 Loop time of 7.61852 on 1 procs for 1060 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 = -10.0134995005 -10.013810107 -10.013810107 Force two-norm initial, final = 0.0640694 4.5881e-07 Force max component initial, final = 0.061576 1.06637e-07 Final line search alpha, max atom move = 0.5 5.33183e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3894 | 7.3894 | 7.3894 | 0.0 | 96.99 Neigh | 0.01675 | 0.01675 | 0.01675 | 0.0 | 0.22 Comm | 0.053343 | 0.053343 | 0.053343 | 0.0 | 0.70 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.02 Other | | 0.1576 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 397932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397932 -10.016619 -10.016619 -5.3619583 2.2601936 -2.7205105 -15.625558 -10.016619 0 398000 -10.016752 -10.016752 0.47641078 0.62581932 -0.082312024 0.88572506 -10.016752 0 398100 -10.016754 -10.016754 0.025381627 0.02465516 -0.11609124 0.16758096 -10.016754 0 398200 -10.016754 -10.016754 -0.062752337 -0.080770109 -0.045900153 -0.061586749 -10.016754 0 398300 -10.016754 -10.016754 -0.11549494 -0.11965938 -0.12817662 -0.098648805 -10.016754 0 398400 -10.016754 -10.016754 0.0086176365 0.0088282552 0.010884454 0.0061402004 -10.016754 0 398469 -10.016754 -10.016754 -8.5431645e-06 -8.0535777e-05 3.7004486e-05 1.7901798e-05 -10.016754 0 Loop time of 3.75909 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 = -10.0166188402 -10.0167541434 -10.0167541434 Force two-norm initial, final = 0.0429665 2.41281e-07 Force max component initial, final = 0.0409503 2.10992e-07 Final line search alpha, max atom move = 1 2.10992e-07 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6319 | 3.6319 | 3.6319 | 0.0 | 96.62 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.48 Comm | 0.027641 | 0.027641 | 0.027641 | 0.0 | 0.74 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.02 Other | | 0.08075 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 398469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398469 -10.017352 -10.017352 -1.1546786 1.6315549 -1.7126693 -3.3829215 -10.017352 0 398500 -10.017357 -10.017357 -0.20522717 0.10111923 -0.069022576 -0.64777817 -10.017357 0 398600 -10.017358 -10.017358 0.0084772691 0.04749672 0.12663743 -0.14870234 -10.017358 0 398700 -10.017358 -10.017358 0.029078533 0.054708631 0.040091314 -0.007564347 -10.017358 0 398800 -10.017358 -10.017358 0.01306573 0.011359532 0.014159673 0.013677983 -10.017358 0 398900 -10.017358 -10.017358 -0.00040936345 -0.001282251 -0.0015355156 0.0015896762 -10.017358 0 399000 -10.017358 -10.017358 -7.3077488e-05 0.00046305473 0.00053068898 -0.0012129762 -10.017358 0 399100 -10.017358 -10.017358 2.3409781e-05 -1.5326333e-05 -1.5130024e-05 0.0001006857 -10.017358 0 399175 -10.017358 -10.017358 1.724753e-09 3.8597914e-07 -3.8193266e-07 1.1277771e-09 -10.017358 0 Loop time of 4.89003 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 = -10.0173518129 -10.0173581829 -10.0173581829 Force two-norm initial, final = 0.0109986 4.18024e-09 Force max component initial, final = 0.00886387 1.14636e-09 Final line search alpha, max atom move = 0.5 5.7318e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7455 | 4.7455 | 4.7455 | 0.0 | 97.04 Neigh | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 0.10 Comm | 0.034677 | 0.034677 | 0.034677 | 0.0 | 0.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1041 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 399175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399175 -10.0153 -10.0153 3.9984251 0.89750975 -0.216588 11.314353 -10.0153 0 399200 -10.015358 -10.015358 -1.0572571 -0.93050391 -1.231997 -1.0092702 -10.015358 0 399300 -10.015363 -10.015363 -0.014512345 -0.032337441 0.049573115 -0.06077271 -10.015363 0 399400 -10.015363 -10.015363 -0.0048005173 0.055932069 -0.043038661 -0.02729496 -10.015363 0 399500 -10.015364 -10.015364 -0.029077018 0.014861792 -0.039326308 -0.062766539 -10.015364 0 399600 -10.015364 -10.015364 0.039767083 0.080236893 -0.036780348 0.075844705 -10.015364 0 399700 -10.015364 -10.015364 0.0080602103 0.0098559948 0.0065443534 0.0077802827 -10.015364 0 399800 -10.015364 -10.015364 0.0044983845 0.015565547 0.00060152826 -0.0026719221 -10.015364 0 399900 -10.015364 -10.015364 -0.0033087439 -0.0031769715 -0.0031932761 -0.0035559843 -10.015364 0 400000 -10.015364 -10.015364 -0.0020435309 -0.0016891657 -0.002910913 -0.0015305141 -10.015364 0 400100 -10.015364 -10.015364 -0.00088378761 -0.0013428931 -0.0010539445 -0.00025452517 -10.015364 0 400200 -10.015364 -10.015364 -0.00045003275 -0.00081639563 -0.00056693277 3.3230164e-05 -10.015364 0 400235 -10.015364 -10.015364 4.4631448e-07 -7.5091984e-06 -5.5470189e-06 1.4395161e-05 -10.015364 0 Loop time of 6.93109 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0153003022 -10.0153636967 -10.0153636967 Force two-norm initial, final = 0.0304544 2.06171e-07 Force max component initial, final = 0.0296444 3.77151e-08 Final line search alpha, max atom move = 0.5 1.88576e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7229 | 6.7229 | 6.7229 | 0.0 | 97.00 Neigh | 0.0078082 | 0.0078082 | 0.0078082 | 0.0 | 0.11 Comm | 0.050248 | 0.050248 | 0.050248 | 0.0 | 0.72 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.02 Other | | 0.1488 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 400235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400235 -10.010919 -10.010919 8.376154 -0.2266557 1.0105258 24.344592 -10.010919 0 400300 -10.011197 -10.011197 -1.0842025 -2.3562124 -0.92671644 0.030321406 -10.011197 0 400400 -10.011201 -10.011201 0.12560355 0.17862887 0.048181177 0.15000061 -10.011201 0 400500 -10.011202 -10.011202 -0.16828992 -0.24626524 -0.079407044 -0.17919746 -10.011202 0 400600 -10.011202 -10.011202 0.072123737 0.30863214 0.088434453 -0.18069538 -10.011202 0 400700 -10.011203 -10.011203 0.015657656 0.032790451 -0.00030309374 0.01448561 -10.011203 0 400800 -10.011203 -10.011203 0.0076088685 0.010140724 0.010326327 0.0023595541 -10.011203 0 400900 -10.011203 -10.011203 0.0047613052 0.003889467 0.00026760796 0.010126841 -10.011203 0 401000 -10.011203 -10.011203 0.00022026452 0.00027925487 9.9593424e-05 0.00028194527 -10.011203 0 401078 -10.011203 -10.011203 -0.00016028347 -0.00023188947 -8.0384882e-06 -0.00024092246 -10.011203 0 Loop time of 5.48914 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 = -10.0109189412 -10.0112025673 -10.0112025673 Force two-norm initial, final = 0.0654274 8.96123e-07 Force max component initial, final = 0.0637936 6.31283e-07 Final line search alpha, max atom move = 1 6.31283e-07 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3175 | 5.3175 | 5.3175 | 0.0 | 96.87 Neigh | 0.012424 | 0.012424 | 0.012424 | 0.0 | 0.23 Comm | 0.040236 | 0.040236 | 0.040236 | 0.0 | 0.73 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.118 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 401078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401078 -10.005203 -10.005203 11.450731 -1.1411004 1.9482731 33.54502 -10.005203 0 401100 -10.005656 -10.005656 -0.95604961 -1.184213 -0.79299287 -0.89094299 -10.005656 0 401200 -10.005714 -10.005714 0.072427362 -0.16879531 0.51239985 -0.12632245 -10.005714 0 401300 -10.005714 -10.005714 0.0054177421 0.01058894 0.00011290729 0.0055513789 -10.005714 0 401400 -10.005714 -10.005714 0.0046173452 0.0062492095 -0.0015757852 0.0091786113 -10.005714 0 401460 -10.005714 -10.005714 0.00063314651 0.00034466162 0.00063093016 0.00092384773 -10.005714 0 Loop time of 2.59703 on 1 procs for 382 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 = -10.0052031842 -10.0057144271 -10.0057144271 Force two-norm initial, final = 0.0902437 3.29466e-06 Force max component initial, final = 0.0879284 2.42142e-06 Final line search alpha, max atom move = 1 2.42142e-06 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4759 | 2.4759 | 2.4759 | 0.0 | 95.33 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.91 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 1.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.02 Other | | 0.05751 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 401460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401460 -9.9991186 -9.9991186 12.404399 -2.4407693 2.3199315 37.334034 -9.9991186 0 401500 -9.9997068 -9.9997068 -0.13548083 -0.25847361 0.0072927075 -0.1552616 -9.9997068 0 401600 -9.9997382 -9.9997382 0.078086347 -0.14173172 -0.067374171 0.44336493 -9.9997382 0 401700 -9.9997385 -9.9997385 -0.0030204832 -0.017456548 0.00051862429 0.0078764738 -9.9997385 0 401800 -9.9997385 -9.9997385 -0.009999748 0.013495475 -0.0099632072 -0.033531512 -9.9997385 0 401900 -9.9997385 -9.9997385 0.00050311561 -0.00065945454 0.0030451928 -0.00087639143 -9.9997385 0 402000 -9.9997385 -9.9997385 3.1792081e-05 -5.5755313e-06 4.7933531e-05 5.3018241e-05 -9.9997385 0 402100 -9.9997385 -9.9997385 -9.0112371e-06 -5.3165932e-06 -1.273352e-05 -8.983598e-06 -9.9997385 0 402200 -9.9997385 -9.9997385 8.047922e-07 -3.5326068e-08 -9.0869308e-07 3.3583957e-06 -9.9997385 0 402247 -9.9997385 -9.9997385 1.231232e-06 8.5348399e-07 5.0001745e-07 2.3401947e-06 -9.9997385 0 Loop time of 5.7077 on 1 procs for 787 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99911864954 -9.9997384828 -9.9997384828 Force two-norm initial, final = 0.10063 6.70652e-09 Force max component initial, final = 0.0978993 6.13616e-09 Final line search alpha, max atom move = 1 6.13616e-09 Iterations, force evaluations = 787 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5177 | 5.5177 | 5.5177 | 0.0 | 96.67 Neigh | 0.027044 | 0.027044 | 0.027044 | 0.0 | 0.47 Comm | 0.041182 | 0.041182 | 0.041182 | 0.0 | 0.72 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.02 Other | | 0.1207 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 27 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 : 402247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402247 -9.9932747 -9.9932747 12.712963 -2.4133645 2.4787949 38.07346 -9.9932747 0 402300 -9.9938746 -9.9938746 -0.90075981 -2.9928387 0.60819282 -0.31763355 -9.9938746 0 402400 -9.9938926 -9.9938926 -0.00018515672 -0.01630191 -0.065809537 0.081555977 -9.9938926 0 402500 -9.9938927 -9.9938927 0.0077023991 0.030279152 0.0081334351 -0.01530539 -9.9938927 0 402600 -9.9938927 -9.9938927 0.00011302927 0.0083056203 -0.0078592868 -0.00010724571 -9.9938927 0 402700 -9.9938927 -9.9938927 0.0014398153 -0.00095645146 0.0032738269 0.0020020704 -9.9938927 0 402800 -9.9938927 -9.9938927 0.00017765832 0.00051497764 -0.0002192326 0.0002372299 -9.9938927 0 402900 -9.9938927 -9.9938927 1.0009939e-05 3.5752277e-06 1.8330991e-05 8.1235976e-06 -9.9938927 0 402958 -9.9938927 -9.9938927 2.749703e-08 -1.5875285e-05 1.7351981e-05 -1.3942051e-06 -9.9938927 0 Loop time of 5.13605 on 1 procs for 711 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99327466075 -9.99389267135 -9.99389267135 Force two-norm initial, final = 0.102546 7.32876e-08 Force max component initial, final = 0.0998824 4.55399e-08 Final line search alpha, max atom move = 0.5 2.277e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9616 | 4.9616 | 4.9616 | 0.0 | 96.60 Neigh | 0.02737 | 0.02737 | 0.02737 | 0.0 | 0.53 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.02 Other | | 0.1089 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402958 -9.9880153 -9.9880153 11.399348 -2.9047114 2.1694129 34.933342 -9.9880153 0 403000 -9.9885183 -9.9885183 -0.99969677 -1.0750448 -1.2577849 -0.66626059 -9.9885183 0 403100 -9.9885432 -9.9885432 -0.14982601 -0.42408282 0.17273847 -0.19813368 -9.9885432 0 403200 -9.9885437 -9.9885437 0.023591169 0.096005941 0.010071508 -0.035303943 -9.9885437 0 403300 -9.9885438 -9.9885438 0.0034355369 0.0061290744 0.0005761501 0.0036013863 -9.9885438 0 403400 -9.9885438 -9.9885438 0.00056634114 0.001014691 0.0012916262 -0.00060729375 -9.9885438 0 403500 -9.9885438 -9.9885438 0.00017145826 -0.00069236633 0.00097987306 0.00022686804 -9.9885438 0 403600 -9.9885438 -9.9885438 -0.00047471237 -0.00050739816 5.6188043e-05 -0.00097292699 -9.9885438 0 403667 -9.9885438 -9.9885438 3.5437337e-08 7.0702419e-06 -8.5188224e-06 1.5548925e-06 -9.9885438 0 Loop time of 5.03787 on 1 procs for 709 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98801527113 -9.98854377872 -9.98854377872 Force two-norm initial, final = 0.0942425 1.21226e-07 Force max component initial, final = 0.0916874 2.46878e-08 Final line search alpha, max atom move = 0.5 1.23439e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8709 | 4.8709 | 4.8709 | 0.0 | 96.68 Neigh | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.44 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 0.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.107 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 403667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403667 -9.9834765 -9.9834765 9.9456921 -2.9072145 1.9577964 30.786494 -9.9834765 0 403700 -9.9838495 -9.9838495 0.25222572 0.35893909 0.17513025 0.22260783 -9.9838495 0 403800 -9.9838852 -9.9838852 0.015750077 0.0079728228 0.0258494 0.013428008 -9.9838852 0 403900 -9.9838855 -9.9838855 -0.11137491 -0.065102738 -0.055075597 -0.21394639 -9.9838855 0 404000 -9.9838855 -9.9838855 0.00029682336 -0.00051055526 -0.00047304847 0.0018740738 -9.9838855 0 404062 -9.9838855 -9.9838855 -1.0545417e-05 -3.0934754e-05 2.2727804e-05 -2.3429302e-05 -9.9838855 0 Loop time of 2.81684 on 1 procs for 395 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98347650895 -9.98388547125 -9.98388547125 Force two-norm initial, final = 0.0831371 8.7555e-07 Force max component initial, final = 0.0808391 1.70396e-07 Final line search alpha, max atom move = 0.5 8.5198e-08 Iterations, force evaluations = 395 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7138 | 2.7138 | 2.7138 | 0.0 | 96.34 Neigh | 0.022543 | 0.022543 | 0.022543 | 0.0 | 0.80 Comm | 0.020868 | 0.020868 | 0.020868 | 0.0 | 0.74 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.00 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.02 Other | | 0.05903 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 404062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404062 -9.9797003 -9.9797003 8.2950831 -2.5587023 1.6384217 25.80553 -9.9797003 0 404100 -9.9799681 -9.9799681 0.28270952 -0.55922673 1.0573558 0.34999948 -9.9799681 0 404200 -9.9799879 -9.9799879 0.35063479 0.1923978 0.39329538 0.4662112 -9.9799879 0 404300 -9.9799891 -9.9799891 0.034538079 0.15528145 -0.087640687 0.035973468 -9.9799891 0 404400 -9.97999 -9.97999 0.072613445 -0.10261983 0.078051439 0.24240872 -9.97999 0 404500 -9.9799909 -9.9799909 0.0019998494 -0.0065015175 0.0079126656 0.0045884 -9.9799909 0 404600 -9.9799909 -9.9799909 0.00034660516 0.00010543765 0.00024443535 0.00068994248 -9.9799909 0 404700 -9.9799909 -9.9799909 4.4430149e-06 5.6474941e-07 1.1246556e-06 1.1639639e-05 -9.9799909 0 404715 -9.9799909 -9.9799909 -2.392155e-06 -5.6865576e-06 -1.6779519e-06 1.8804438e-07 -9.9799909 0 Loop time of 4.46438 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 = -9.97970026049 -9.97999085483 -9.97999085483 Force two-norm initial, final = 0.0697243 2.91576e-08 Force max component initial, final = 0.0677867 1.49434e-08 Final line search alpha, max atom move = 1 1.49434e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3233 | 4.3233 | 4.3233 | 0.0 | 96.84 Neigh | 0.012791 | 0.012791 | 0.012791 | 0.0 | 0.29 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 0.72 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.09508 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 404715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404715 -9.9767011 -9.9767011 6.6081747 -2.1576309 1.2942116 20.687943 -9.9767011 0 404800 -9.9768822 -9.9768822 -0.78470378 -0.39054314 -0.94806187 -1.0155063 -9.9768822 0 404900 -9.9768874 -9.9768874 0.12155898 0.61363656 0.14552898 -0.3944886 -9.9768874 0 405000 -9.9768887 -9.9768887 -0.099460157 -0.042883819 -0.194634 -0.060862648 -9.9768887 0 405100 -9.9768889 -9.9768889 -0.011563537 -0.067891673 -0.069470234 0.1026713 -9.9768889 0 405200 -9.9768889 -9.9768889 0.0092708886 0.013482881 0.015405632 -0.0010758477 -9.9768889 0 405300 -9.9768889 -9.9768889 0.0020969189 0.0034652079 0.0051630988 -0.00233755 -9.9768889 0 405400 -9.9768889 -9.9768889 0.00066883105 0.0014544212 0.0023183931 -0.0017663211 -9.9768889 0 405500 -9.9768889 -9.9768889 7.9138212e-06 4.0107427e-05 2.6354169e-08 -1.6392317e-05 -9.9768889 0 405600 -9.9768889 -9.9768889 -1.6298391e-07 -8.4853248e-07 -1.3389926e-07 4.9348e-07 -9.9768889 0 405700 -9.9768889 -9.9768889 3.2259822e-09 6.7960282e-09 4.6182633e-09 -1.736345e-09 -9.9768889 0 405718 -9.9768889 -9.9768889 -9.6747684e-10 -9.3394977e-10 -2.7494057e-09 7.8092497e-10 -9.9768889 0 Loop time of 6.46724 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.97670107647 -9.97688889595 -9.97688889595 Force two-norm initial, final = 0.0559149 1.73151e-11 Force max component initial, final = 0.0543622 7.22648e-12 Final line search alpha, max atom move = 0.5 3.61324e-12 Iterations, force evaluations = 1003 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2626 | 6.2626 | 6.2626 | 0.0 | 96.84 Neigh | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.23 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 0.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.02 Other | | 0.1402 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 405718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405718 -9.9744649 -9.9744649 5.0288994 -1.5501482 1.0261006 15.610746 -9.9744649 0 405800 -9.9745706 -9.9745706 0.10912323 -0.25729915 0.28157792 0.30309091 -9.9745706 0 405900 -9.9745715 -9.9745715 -0.032589527 -0.061639716 -0.0037752506 -0.032353614 -9.9745715 0 406000 -9.9745716 -9.9745716 0.0027460532 -0.026275501 0.039215907 -0.0047022458 -9.9745716 0 406100 -9.9745716 -9.9745716 -0.00020178622 -0.0019413348 0.00013595621 0.00120002 -9.9745716 0 406200 -9.9745716 -9.9745716 0.0013494793 0.0062134335 0.00052124635 -0.0026862418 -9.9745716 0 406247 -9.9745716 -9.9745716 -0.00050608059 -0.00037969485 0.00068585659 -0.0018244035 -9.9745716 0 Loop time of 3.38306 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97446486293 -9.97457158008 -9.97457158008 Force two-norm initial, final = 0.0421624 5.6187e-06 Force max component initial, final = 0.0410321 4.79535e-06 Final line search alpha, max atom move = 1 4.79535e-06 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.272 | 3.272 | 3.272 | 0.0 | 96.72 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 0.36 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.02 Other | | 0.07285 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 406247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406247 -9.9729827 -9.9729827 3.2248282 -1.1440707 0.57903046 10.239525 -9.9729827 0 406300 -9.9730275 -9.9730275 -0.048933378 1.0623853 -1.2064085 -0.0027769775 -9.9730275 0 406400 -9.9730298 -9.9730298 0.013228209 0.004054051 -0.055246501 0.090877077 -9.9730298 0 406500 -9.9730298 -9.9730298 0.012467596 -0.027265845 0.0029835158 0.061685116 -9.9730298 0 406600 -9.9730298 -9.9730298 -0.00082674823 -0.04943176 0.028770323 0.018181192 -9.9730298 0 406700 -9.9730299 -9.9730299 -0.009797871 -0.0055384041 -0.012140088 -0.011715121 -9.9730299 0 406800 -9.9730299 -9.9730299 0.0027258969 0.0035780244 0.0021641252 0.0024355411 -9.9730299 0 406900 -9.9730299 -9.9730299 -0.0024599823 -0.0023161723 -0.0037854 -0.0012783747 -9.9730299 0 406925 -9.9730299 -9.9730299 0.00045931689 0.00056689127 0.0011754999 -0.00036444047 -9.9730299 0 Loop time of 4.10041 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97298266485 -9.9730298534 -9.9730298534 Force two-norm initial, final = 0.027685 3.78502e-06 Force max component initial, final = 0.0269199 3.09081e-06 Final line search alpha, max atom move = 1 3.09081e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9753 | 3.9753 | 3.9753 | 0.0 | 96.95 Neigh | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 0.13 Comm | 0.030454 | 0.030454 | 0.030454 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.02 Other | | 0.08834 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 406925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406925 -9.9722413 -9.9722413 1.6969007 -0.49592457 0.39265185 5.1939747 -9.9722413 0 407000 -9.9722534 -9.9722534 0.20119539 0.097032759 0.33622616 0.17032725 -9.9722534 0 407100 -9.9722535 -9.9722535 0.012899587 0.026433956 0.0064945665 0.0057702389 -9.9722535 0 407200 -9.9722535 -9.9722535 -0.0012129823 0.0030862091 -0.0051368305 -0.0015883254 -9.9722535 0 407300 -9.9722535 -9.9722535 7.4943565e-05 0.0019241889 -0.00094092532 -0.00075843293 -9.9722535 0 407400 -9.9722535 -9.9722535 0.00032876908 0.00027752149 0.00015541261 0.00055337313 -9.9722535 0 407500 -9.9722535 -9.9722535 5.7614014e-08 -6.4316768e-07 6.2884395e-07 1.8716577e-07 -9.9722535 0 407600 -9.9722535 -9.9722535 6.6512475e-09 1.124565e-08 1.2027657e-08 -3.3195645e-09 -9.9722535 0 407700 -9.9722535 -9.9722535 -5.8373035e-10 -3.9611005e-09 1.1101613e-09 1.0997481e-09 -9.9722535 0 407723 -9.9722535 -9.9722535 -6.6714997e-11 6.2907375e-11 -1.2126362e-10 -1.4178875e-10 -9.9722535 0 Loop time of 6.49591 on 1 procs for 798 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97224125883 -9.97225350018 -9.97225350018 Force two-norm initial, final = 0.0140343 8.39235e-13 Force max component initial, final = 0.013657 3.72819e-13 Final line search alpha, max atom move = 1 3.72819e-13 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3095 | 6.3095 | 6.3095 | 0.0 | 97.13 Neigh | 0.0044172 | 0.0044172 | 0.0044172 | 0.0 | 0.07 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Other | | 0.1425 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 407723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407723 -9.9722311 -9.9722311 0.12063548 0.12078481 0.011980544 0.22914108 -9.9722311 0 407800 -9.9722311 -9.9722311 -0.00057681773 0.00075309816 0.00073390416 -0.0032174555 -9.9722311 0 407900 -9.9722311 -9.9722311 0.00011924202 -0.00016461749 -0.00012961373 0.00065195728 -9.9722311 0 408000 -9.9722311 -9.9722311 7.160917e-06 2.0617248e-05 2.0928705e-05 -2.0063201e-05 -9.9722311 0 408076 -9.9722311 -9.9722311 2.6991645e-07 4.2892763e-07 4.1758091e-07 -3.6759176e-08 -9.9722311 0 Loop time of 3.32617 on 1 procs for 353 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9722310981 -9.97223111965 -9.97223111965 Force two-norm initial, final = 0.0006905 3.85364e-09 Force max component initial, final = 0.000602547 1.12791e-09 Final line search alpha, max atom move = 0.5 5.63953e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2543 | 3.2543 | 3.2543 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 0.53 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Other | | 0.05376 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408076 -9.97295 -9.97295 -1.5735517 0.39011612 -0.31826285 -4.7925083 -9.97295 0 408100 -9.9729592 -9.9729592 0.048278639 0.11571243 0.075456464 -0.046332976 -9.9729592 0 408200 -9.9729604 -9.9729604 0.023118217 0.032526787 0.013103825 0.023724038 -9.9729604 0 408300 -9.9729604 -9.9729604 9.6584078e-05 0.0008849277 -7.5750719e-05 -0.00051942475 -9.9729604 0 408400 -9.9729604 -9.9729604 -0.00013686233 -0.00024981793 0.00013281288 -0.00029358194 -9.9729604 0 408500 -9.9729604 -9.9729604 2.5591619e-05 4.620786e-05 6.7334287e-05 -3.6767292e-05 -9.9729604 0 408600 -9.9729604 -9.9729604 -2.79802e-06 -4.1475247e-06 -1.2115401e-06 -3.0349953e-06 -9.9729604 0 408642 -9.9729604 -9.9729604 2.6812377e-08 6.3200862e-07 -1.0727998e-06 5.2122834e-07 -9.9729604 0 Loop time of 5.86798 on 1 procs for 566 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97294995024 -9.97296039342 -9.97296039342 Force two-norm initial, final = 0.0129148 4.37584e-09 Force max component initial, final = 0.0126024 2.82085e-09 Final line search alpha, max atom move = 1 2.82085e-09 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6975 | 5.6975 | 5.6975 | 0.0 | 97.09 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.03 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Other | | 0.125 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 408642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408642 -9.9744095 -9.9744095 -2.9460269 1.0415432 -0.53068868 -9.3489352 -9.9744095 0 408700 -9.9744509 -9.9744509 -0.79071716 -0.72068959 -0.90924094 -0.74222095 -9.9744509 0 408800 -9.9744516 -9.9744516 -0.043120116 -0.05213566 -0.02136924 -0.055855448 -9.9744516 0 408900 -9.9744516 -9.9744516 -0.0017376983 -0.0026856816 -0.00061492593 -0.0019124873 -9.9744516 0 409000 -9.9744516 -9.9744516 -1.1063745e-06 -1.1244837e-05 -5.3697591e-05 6.1623305e-05 -9.9744516 0 409007 -9.9744516 -9.9744516 6.2920993e-07 -6.840033e-07 1.0177327e-06 1.5539004e-06 -9.9744516 0 Loop time of 4.15964 on 1 procs for 365 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97440950051 -9.9744516059 -9.9744516059 Force two-norm initial, final = 0.0252748 1.90417e-07 Force max component initial, final = 0.0245822 3.16046e-08 Final line search alpha, max atom move = 0.5 1.58023e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0672 | 4.0672 | 4.0672 | 0.0 | 97.78 Neigh | 0.0059292 | 0.0059292 | 0.0059292 | 0.0 | 0.14 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Other | | 0.0673 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409007 -9.9766168 -9.9766168 -4.4437659 1.4367592 -0.85072385 -13.917333 -9.9766168 0 409100 -9.9767103 -9.9767103 -0.13802775 -0.4444136 0.20642458 -0.17609424 -9.9767103 0 409200 -9.9767117 -9.9767117 0.023941585 0.085117762 -0.041174427 0.027881419 -9.9767117 0 409300 -9.976712 -9.976712 -0.059654386 -0.082398347 0.0026125153 -0.099177325 -9.976712 0 409400 -9.9767121 -9.9767121 0.0026338714 0.0028745932 0.0033093143 0.0017177065 -9.9767121 0 409500 -9.9767121 -9.9767121 -9.4776308e-05 -0.00012978305 0.00012820117 -0.00028274704 -9.9767121 0 409505 -9.9767121 -9.9767121 0.0006352881 0.00084933303 0.00015258961 0.00090394165 -9.9767121 0 Loop time of 5.81256 on 1 procs for 498 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97661681309 -9.97671208207 -9.97671208207 Force two-norm initial, final = 0.0376041 3.49813e-06 Force max component initial, final = 0.0365894 2.37651e-06 Final line search alpha, max atom move = 1 2.37651e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6458 | 5.6458 | 5.6458 | 0.0 | 97.13 Neigh | 0.0098927 | 0.0098927 | 0.0098927 | 0.0 | 0.17 Comm | 0.041923 | 0.041923 | 0.041923 | 0.0 | 0.72 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.016352 | 0.016352 | 0.016352 | 0.0 | 0.28 Other | | 0.09847 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 409505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409505 -9.9795857 -9.9795857 -5.774372 1.8577887 -1.0165861 -18.164319 -9.9795857 0 409600 -9.9797506 -9.9797506 0.080528326 -0.15304494 -0.11163323 0.50626314 -9.9797506 0 409700 -9.9797537 -9.9797537 0.06861961 0.15996558 0.23765092 -0.19175767 -9.9797537 0 409800 -9.9797539 -9.9797539 0.0027555987 0.015250132 -0.028827637 0.021844301 -9.9797539 0 409900 -9.979754 -9.979754 -0.024052373 -0.034650248 -0.036576218 -0.00093065429 -9.979754 0 410000 -9.979754 -9.979754 -0.022705077 -0.018636598 -0.020541642 -0.028936992 -9.979754 0 410100 -9.979754 -9.979754 -0.00030499164 0.00014779769 7.2229669e-05 -0.0011350023 -9.979754 0 410200 -9.979754 -9.979754 0.00013089857 0.00035892023 0.00036686806 -0.00033309258 -9.979754 0 410267 -9.979754 -9.979754 -7.6039239e-05 -4.6594055e-05 -0.00010414483 -7.7378836e-05 -9.979754 0 Loop time of 8.10759 on 1 procs for 762 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97958571755 -9.97975399009 -9.97975399009 Force two-norm initial, final = 0.049075 3.6668e-07 Force max component initial, final = 0.0477451 2.73678e-07 Final line search alpha, max atom move = 1 2.73678e-07 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8197 | 7.8197 | 7.8197 | 0.0 | 96.45 Neigh | 0.0075059 | 0.0075059 | 0.0075059 | 0.0 | 0.09 Comm | 0.062107 | 0.062107 | 0.062107 | 0.0 | 0.77 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.01 Other | | 0.2172 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 410267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410267 -9.9833272 -9.9833272 -7.1819252 2.0697868 -1.2945149 -22.321047 -9.9833272 0 410300 -9.9835683 -9.9835683 -0.19909704 6.5321063 -1.6477367 -5.4816607 -9.9835683 0 410400 -9.9835848 -9.9835848 0.13401217 0.20532751 0.42370097 -0.22699196 -9.9835848 0 410500 -9.9835851 -9.9835851 0.15010131 0.066657513 0.13115768 0.25248873 -9.9835851 0 410600 -9.9835852 -9.9835852 -0.0031553803 -0.0061820612 -0.013483559 0.010199479 -9.9835852 0 410700 -9.9835852 -9.9835852 0.026651852 0.018282968 0.036436283 0.025236305 -9.9835852 0 410800 -9.9835852 -9.9835852 -1.420319e-05 0.00031563258 -0.00018050805 -0.00017773409 -9.9835852 0 410900 -9.9835852 -9.9835852 -7.955696e-06 -1.2613251e-05 -6.7063858e-06 -4.5474511e-06 -9.9835852 0 410972 -9.9835852 -9.9835852 -6.2059467e-09 2.8701127e-08 -3.4960373e-09 -4.382293e-08 -9.9835852 0 Loop time of 7.2235 on 1 procs for 705 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98332723699 -9.98358521498 -9.98358521498 Force two-norm initial, final = 0.0602561 1.6809e-10 Force max component initial, final = 0.0586551 1.15159e-10 Final line search alpha, max atom move = 0.5 5.75793e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9435 | 6.9435 | 6.9435 | 0.0 | 96.12 Neigh | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.21 Comm | 0.060856 | 0.060856 | 0.060856 | 0.0 | 0.84 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.2031 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 410972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410972 -9.9878262 -9.9878262 -8.61658 2.1765896 -1.7224986 -26.303831 -9.9878262 0 411000 -9.988144 -9.988144 1.4134134 0.43868888 2.7017441 1.0998072 -9.988144 0 411100 -9.9881782 -9.9881782 0.054137571 0.85291377 -0.54224213 -0.14825893 -9.9881782 0 411200 -9.9881873 -9.9881873 -0.16293704 -0.4446861 0.094433482 -0.13855849 -9.9881873 0 411300 -9.9881879 -9.9881879 -0.025235815 -0.11411981 0.059434602 -0.021022236 -9.9881879 0 411400 -9.988188 -9.988188 0.059168735 0.053708392 0.061185908 0.062611905 -9.988188 0 411500 -9.9881881 -9.9881881 -0.0014176491 0.021967468 0.0090128715 -0.035233286 -9.9881881 0 411600 -9.9881881 -9.9881881 -0.035729147 -0.044916535 -0.035859819 -0.026411087 -9.9881881 0 411700 -9.9881881 -9.9881881 0.00020328832 0.00049875629 -0.001096233 0.0012073417 -9.9881881 0 411800 -9.9881881 -9.9881881 3.1187356e-05 0.00012907831 1.5297732e-05 -5.0813969e-05 -9.9881881 0 411900 -9.9881881 -9.9881881 3.6916511e-06 1.7501843e-06 5.803619e-06 3.5211501e-06 -9.9881881 0 412000 -9.9881881 -9.9881881 2.9619622e-08 8.8421032e-08 -5.601428e-10 9.9797821e-10 -9.9881881 0 412020 -9.9881881 -9.9881881 -1.9080945e-08 -1.0224532e-07 1.9417777e-08 2.5584712e-08 -9.9881881 0 Loop time of 11.8666 on 1 procs for 1048 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98782621226 -9.98818807984 -9.98818807984 Force two-norm initial, final = 0.0709558 3.34363e-10 Force max component initial, final = 0.0690978 2.68467e-10 Final line search alpha, max atom move = 0.5 1.34233e-10 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 96.53 Neigh | 0.067363 | 0.067363 | 0.067363 | 0.0 | 0.57 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.94 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.01 Other | | 0.2307 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 412020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412020 -9.993025 -9.993025 -9.4471095 2.47886 -1.6961121 -29.124076 -9.993025 0 412100 -9.9934833 -9.9934833 -0.06342963 -0.084462436 0.069679012 -0.17550547 -9.9934833 0 412200 -9.9934858 -9.9934858 -0.091596321 -0.013819189 0.033475996 -0.29444577 -9.9934858 0 412300 -9.9934858 -9.9934858 -0.0013940752 -0.0023252389 0.002461293 -0.0043182798 -9.9934858 0 412400 -9.9934858 -9.9934858 0.0018179968 0.003871911 0.0010771606 0.00050491886 -9.9934858 0 412500 -9.9934858 -9.9934858 -0.0022017995 -0.0056899059 -0.00063507612 -0.00028041649 -9.9934858 0 412563 -9.9934858 -9.9934858 0.00013635697 -4.6262992e-05 0.00018059569 0.00027473822 -9.9934858 0 Loop time of 7.27514 on 1 procs for 543 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99302495467 -9.99348581932 -9.99348581932 Force two-norm initial, final = 0.0785755 1.66723e-06 Force max component initial, final = 0.0764761 7.21453e-07 Final line search alpha, max atom move = 1 7.21453e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0212 | 7.0212 | 7.0212 | 0.0 | 96.51 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 0.40 Comm | 0.041248 | 0.041248 | 0.041248 | 0.0 | 0.57 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.01305 | 0.01305 | 0.01305 | 0.0 | 0.18 Other | | 0.1701 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 412563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412563 -9.9987611 -9.9987611 -10.354861 2.1747739 -1.9528436 -31.286514 -9.9987611 0 412600 -9.9992522 -9.9992522 -0.18419025 -1.1265882 -0.42610232 1.0001198 -9.9992522 0 412700 -9.9992981 -9.9992981 0.14116475 0.22874492 -0.3318563 0.52660562 -9.9992981 0 412800 -9.9992983 -9.9992983 0.031475801 0.10363706 -0.0038987735 -0.0053108884 -9.9992983 0 412900 -9.9992984 -9.9992984 0.0029380812 0.0079408085 0.0027107142 -0.0018372792 -9.9992984 0 413000 -9.9992984 -9.9992984 -5.2961502e-05 -0.00032963295 0.00020470721 -3.3958772e-05 -9.9992984 0 413100 -9.9992984 -9.9992984 1.4277644e-05 4.4402716e-06 1.9410272e-05 1.8982388e-05 -9.9992984 0 413200 -9.9992984 -9.9992984 1.3307486e-06 2.8770136e-06 -2.8725367e-07 1.4024859e-06 -9.9992984 0 413269 -9.9992984 -9.9992984 -7.420578e-10 -7.5226581e-10 6.0147231e-10 -2.0753799e-09 -9.9992984 0 Loop time of 7.48693 on 1 procs for 706 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99876110901 -9.99929837887 -9.99929837887 Force two-norm initial, final = 0.0843196 4.65974e-10 Force max component initial, final = 0.0821188 8.79081e-11 Final line search alpha, max atom move = 0.5 4.39541e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2154 | 7.2154 | 7.2154 | 0.0 | 96.37 Neigh | 0.048763 | 0.048763 | 0.048763 | 0.0 | 0.65 Comm | 0.07603 | 0.07603 | 0.07603 | 0.0 | 1.02 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.1458 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413269 -10.004723 -10.004723 -10.582049 1.765434 -2.0188364 -31.492744 -10.004723 0 413300 -10.005222 -10.005222 -0.73600556 -2.0301905 -1.0823841 0.90455787 -10.005222 0 413400 -10.005274 -10.005274 -0.047961653 -0.02167034 -0.13834452 0.016129901 -10.005274 0 413500 -10.005274 -10.005274 0.021748447 -0.0096655393 0.025839203 0.049071678 -10.005274 0 413600 -10.005275 -10.005275 0.013106526 0.04318903 0.014651331 -0.018520782 -10.005275 0 413700 -10.005275 -10.005275 -0.0024816188 -0.0052139939 0.0014254168 -0.0036562794 -10.005275 0 413715 -10.005275 -10.005275 1.958187e-06 0.00018644447 -0.00010398073 -7.6589177e-05 -10.005275 0 Loop time of 3.934 on 1 procs for 446 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0047226245 -10.0052745092 -10.0052745092 Force two-norm initial, final = 0.0848198 8.64394e-07 Force max component initial, final = 0.0826219 4.88857e-07 Final line search alpha, max atom move = 1 4.88857e-07 Iterations, force evaluations = 446 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7533 | 3.7533 | 3.7533 | 0.0 | 95.41 Neigh | 0.018892 | 0.018892 | 0.018892 | 0.0 | 0.48 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.59 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.01 Other | | 0.138 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 413715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413715 -10.010349 -10.010349 -9.8598655 1.0759005 -1.7301229 -28.925374 -10.010349 0 413800 -10.010808 -10.010808 0.27300732 -0.18513919 -0.20231393 1.2064751 -10.010808 0 413900 -10.010811 -10.010811 0.10431373 -0.18813074 0.22728477 0.27378715 -10.010811 0 414000 -10.010813 -10.010813 -0.11342908 -0.23580861 0.22127072 -0.32574934 -10.010813 0 414100 -10.010816 -10.010816 0.38902553 0.24275978 0.9440108 -0.019693992 -10.010816 0 414200 -10.010816 -10.010816 -0.021786675 -0.027366478 -0.022812313 -0.015181235 -10.010816 0 414300 -10.010816 -10.010816 -0.0011151723 -0.0018356971 -0.000278626 -0.0012311937 -10.010816 0 414400 -10.010816 -10.010816 -0.00048553734 -0.00079408779 -1.996905e-05 -0.00064255518 -10.010816 0 414422 -10.010816 -10.010816 4.077138e-07 2.4745688e-07 4.2018481e-07 5.5549972e-07 -10.010816 0 Loop time of 6.50789 on 1 procs for 707 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0103487421 -10.0108162251 -10.0108162251 Force two-norm initial, final = 0.0778199 7.41023e-08 Force max component initial, final = 0.075852 1.48725e-08 Final line search alpha, max atom move = 0.5 7.43626e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2803 | 6.2803 | 6.2803 | 0.0 | 96.50 Neigh | 0.065294 | 0.065294 | 0.065294 | 0.0 | 1.00 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 0.56 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.1248 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 414422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414422 -10.014822 -10.014822 -7.5492371 0.46449886 -0.88915824 -22.223052 -10.014822 0 414500 -10.015095 -10.015095 0.24715203 -1.7611599 0.61379812 1.8888179 -10.015095 0 414600 -10.015099 -10.015099 -0.034396234 -0.019092331 0.041097588 -0.12519396 -10.015099 0 414700 -10.015099 -10.015099 0.0036020127 0.014257458 0.022270092 -0.025721512 -10.015099 0 414800 -10.015099 -10.015099 0.0038444701 0.0047646034 0.004143215 0.002625592 -10.015099 0 414900 -10.015099 -10.015099 -0.00031442281 -0.00049420533 -0.00039589057 -5.3172517e-05 -10.015099 0 415000 -10.015099 -10.015099 7.020946e-08 1.4151405e-07 1.2665137e-07 -5.7537048e-08 -10.015099 0 415100 -10.015099 -10.015099 -1.6791118e-11 -7.0427785e-10 -9.5955954e-10 1.613464e-09 -10.015099 0 415125 -10.015099 -10.015099 -4.9083658e-11 -9.3506736e-11 -9.9898249e-11 4.615401e-11 -10.015099 0 Loop time of 6.24003 on 1 procs for 703 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0148222849 -10.0150989619 -10.0150989619 Force two-norm initial, final = 0.0597304 1.30982e-12 Force max component initial, final = 0.0582527 2.74766e-13 Final line search alpha, max atom move = 1 2.74766e-13 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0454 | 6.0454 | 6.0454 | 0.0 | 96.88 Neigh | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.24 Comm | 0.050545 | 0.050545 | 0.050545 | 0.0 | 0.81 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.01 Other | | 0.1283 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 17 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 : 415125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415125 -10.017199 -10.017199 -4.1457008 -0.74989388 0.10646519 -11.793674 -10.017199 0 415200 -10.017268 -10.017268 0.33628221 0.3042936 0.54378048 0.16077256 -10.017268 0 415300 -10.017271 -10.017271 0.016991206 -0.22122748 0.12984734 0.14235376 -10.017271 0 415400 -10.017272 -10.017272 -0.1504284 -0.032906365 -0.18884493 -0.22953389 -10.017272 0 415500 -10.017272 -10.017272 -0.011072687 -0.010185497 -0.05511659 0.032084027 -10.017272 0 415600 -10.017272 -10.017272 -0.029703296 -0.038656949 -0.013817985 -0.036634955 -10.017272 0 415700 -10.017272 -10.017272 0.0048676268 -0.00061341581 0.021231064 -0.0060147679 -10.017272 0 415800 -10.017272 -10.017272 0.005054651 -0.0036832417 0.006545537 0.012301658 -10.017272 0 415900 -10.017272 -10.017272 0.0016614861 0.00065750066 0.004306272 2.0685598e-05 -10.017272 0 416000 -10.017272 -10.017272 -0.0013425192 0.00069369003 -0.00087064856 -0.0038505992 -10.017272 0 416040 -10.017272 -10.017272 1.6556814e-05 0.00030765412 -0.00016552139 -9.2462291e-05 -10.017272 0 Loop time of 9.00678 on 1 procs for 915 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171991783 -10.0172719957 -10.0172719957 Force two-norm initial, final = 0.0316957 9.48786e-07 Force max component initial, final = 0.0309053 8.06053e-07 Final line search alpha, max atom move = 1 8.06053e-07 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.702 | 8.702 | 8.702 | 0.0 | 96.62 Neigh | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.26 Comm | 0.051652 | 0.051652 | 0.051652 | 0.0 | 0.57 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.2284 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 416040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416040 -10.016851 -10.016851 0.80187974 -1.5854611 1.6325459 2.3585544 -10.016851 0 416100 -10.016854 -10.016854 0.047059112 0.034190885 0.029353232 0.077633217 -10.016854 0 416200 -10.016854 -10.016854 -0.012473151 -0.0056054609 -0.014005163 -0.017808829 -10.016854 0 416300 -10.016854 -10.016854 0.0030599667 0.0028925619 0.0019312028 0.0043561354 -10.016854 0 416400 -10.016854 -10.016854 -0.0058658956 -0.0050615661 -0.010046315 -0.0024898055 -10.016854 0 416500 -10.016854 -10.016854 0.00055111143 0.001528009 0.00042179338 -0.00029646813 -10.016854 0 416600 -10.016854 -10.016854 -0.00045926735 -0.00016838938 -0.0015221127 0.00031270007 -10.016854 0 416700 -10.016854 -10.016854 2.119634e-05 0.00042808201 -3.0991255e-06 -0.00036139386 -10.016854 0 416798 -10.016854 -10.016854 5.6417239e-07 -6.3991458e-07 1.9009781e-06 4.3145368e-07 -10.016854 0 Loop time of 8.00973 on 1 procs for 758 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168510263 -10.0168541126 -10.0168541126 Force two-norm initial, final = 0.00869717 7.9296e-09 Force max component initial, final = 0.00617964 4.98068e-09 Final line search alpha, max atom move = 1 4.98068e-09 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7633 | 7.7633 | 7.7633 | 0.0 | 96.92 Neigh | 0.002327 | 0.002327 | 0.002327 | 0.0 | 0.03 Comm | 0.038552 | 0.038552 | 0.038552 | 0.0 | 0.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.2044 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 416798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416798 -10.013924 -10.013924 5.5930254 -2.3989999 2.7989356 16.379141 -10.013924 0 416800 -10.013932 -10.013932 -0.11347561 1.0403213 0.78873946 -2.1694876 -10.013932 0 416900 -10.014049 -10.014049 0.083846889 0.35109248 -0.092638577 -0.0069132387 -10.014049 0 417000 -10.014052 -10.014052 0.14243534 0.15855693 0.079799003 0.1889501 -10.014052 0 417100 -10.014053 -10.014053 0.13229387 0.04399558 0.32519625 0.027689767 -10.014053 0 417200 -10.014054 -10.014054 0.018751366 -0.059531206 0.0073983614 0.10838694 -10.014054 0 417300 -10.014054 -10.014054 -0.0065286701 0.012297932 -0.024637003 -0.0072469394 -10.014054 0 417400 -10.014054 -10.014054 -0.0061603046 -0.011063847 -0.0021392855 -0.0052777811 -10.014054 0 417500 -10.014054 -10.014054 0.00031427892 -0.00031126115 0.00092406261 0.0003300353 -10.014054 0 417600 -10.014054 -10.014054 0.00023364516 0.00019740305 0.00043646495 6.7067487e-05 -10.014054 0 417700 -10.014054 -10.014054 7.9621724e-07 -4.3016024e-07 2.5084595e-06 3.1035245e-07 -10.014054 0 417800 -10.014054 -10.014054 4.0864843e-08 -1.2561809e-08 5.8239618e-08 7.6916719e-08 -10.014054 0 417829 -10.014054 -10.014054 -2.1262682e-09 -4.3323993e-09 -3.6494839e-09 1.6030785e-09 -10.014054 0 Loop time of 12.665 on 1 procs for 1031 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0139243705 -10.014053915 -10.014053915 Force two-norm initial, final = 0.044994 1.59983e-11 Force max component initial, final = 0.0429162 1.13552e-11 Final line search alpha, max atom move = 1 1.13552e-11 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 96.65 Neigh | 0.011631 | 0.011631 | 0.011631 | 0.0 | 0.09 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.91 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.2955 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 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 : 417829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417829 -10.009284 -10.009284 8.7938091 -3.4383109 3.5421505 26.277588 -10.009284 0 417900 -10.009604 -10.009604 1.3488983 0.8345226 2.0221355 1.1900367 -10.009604 0 418000 -10.00961 -10.00961 0.196569 0.41981926 0.042741701 0.12714603 -10.00961 0 418100 -10.009611 -10.009611 0.063160465 -0.19158848 0.41733785 -0.036267978 -10.009611 0 418200 -10.009612 -10.009612 0.009653837 -0.1905908 0.084415244 0.13513707 -10.009612 0 418300 -10.009612 -10.009612 0.028565158 0.044337112 0.032580654 0.0087777092 -10.009612 0 418400 -10.009612 -10.009612 0.00021067467 0.0018855748 -0.010619003 0.0093654521 -10.009612 0 418500 -10.009612 -10.009612 -0.0019237123 -0.002965089 -0.00025029698 -0.002555751 -10.009612 0 418600 -10.009612 -10.009612 -4.4490479e-05 -8.2347017e-06 -1.7671725e-05 -0.00010756501 -10.009612 0 418700 -10.009612 -10.009612 -2.6426741e-06 -1.3765552e-06 -7.2276176e-08 -6.4791909e-06 -10.009612 0 418781 -10.009612 -10.009612 6.3344022e-08 1.020693e-07 1.3631704e-07 -4.8354273e-08 -10.009612 0 Loop time of 10.0381 on 1 procs for 952 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.009284378 -10.0096121107 -10.0096121107 Force two-norm initial, final = 0.0717423 4.67654e-10 Force max component initial, final = 0.0688652 3.57324e-10 Final line search alpha, max atom move = 1 3.57324e-10 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.763 | 9.763 | 9.763 | 0.0 | 97.26 Neigh | 0.030537 | 0.030537 | 0.030537 | 0.0 | 0.30 Comm | 0.050209 | 0.050209 | 0.050209 | 0.0 | 0.50 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.1929 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418781 -10.003936 -10.003936 10.665038 -3.6763648 3.8468508 31.824627 -10.003936 0 418800 -10.004343 -10.004343 -0.22826209 -1.3529073 0.67844137 -0.01032031 -10.004343 0 418900 -10.004398 -10.004398 -0.078516115 -0.072864322 -0.077419596 -0.085264428 -10.004398 0 419000 -10.004399 -10.004399 -0.034959368 -0.05155187 -0.031299935 -0.022026299 -10.004399 0 419100 -10.004399 -10.004399 -0.00058312614 0.017384092 -0.00496148 -0.01417199 -10.004399 0 419200 -10.004399 -10.004399 0.0095254777 0.0076180072 0.0060699672 0.014888459 -10.004399 0 419300 -10.004399 -10.004399 -0.0020924674 -0.0015532104 -0.00074310216 -0.0039810897 -10.004399 0 419400 -10.004399 -10.004399 5.5260764e-05 2.9100913e-05 3.3445804e-06 0.0001333368 -10.004399 0 419500 -10.004399 -10.004399 8.2785907e-07 1.2904881e-06 1.5700389e-06 -3.769498e-07 -10.004399 0 419600 -10.004399 -10.004399 -1.8388375e-06 -8.8022982e-07 -8.3252249e-07 -3.8037602e-06 -10.004399 0 419700 -10.004399 -10.004399 4.767404e-06 6.0608261e-06 6.090057e-06 2.151329e-06 -10.004399 0 419800 -10.004399 -10.004399 -5.7789547e-08 -1.0682216e-06 -1.1577874e-06 2.0526403e-06 -10.004399 0 419852 -10.004399 -10.004399 1.6003747e-07 3.3809864e-07 3.2982921e-07 -1.8781544e-07 -10.004399 0 Loop time of 9.78773 on 1 procs for 1071 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0039364699 -10.0043987675 -10.0043987675 Force two-norm initial, final = 0.0865768 2.82372e-09 Force max component initial, final = 0.0834279 8.86786e-10 Final line search alpha, max atom move = 0.5 4.43393e-10 Iterations, force evaluations = 1071 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4241 | 9.4241 | 9.4241 | 0.0 | 96.28 Neigh | 0.046442 | 0.046442 | 0.046442 | 0.0 | 0.47 Comm | 0.052159 | 0.052159 | 0.052159 | 0.0 | 0.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.2636 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 419852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419852 -10.000998 -10.000998 6.5825462 1.4651729 -1.040888 19.323354 -10.000998 0 419900 -10.001164 -10.001164 0.2179457 -1.0276471 -0.355026 2.0365102 -10.001164 0 420000 -10.001172 -10.001172 -0.0017714367 -0.057516273 0.073231727 -0.021029764 -10.001172 0 420100 -10.001172 -10.001172 -0.03990397 -0.061021486 -0.00068003398 -0.058010391 -10.001172 0 420200 -10.001172 -10.001172 0.017436393 -0.0088255909 0.025615651 0.03551912 -10.001172 0 420300 -10.001172 -10.001172 -0.0026342485 -0.0047494469 -0.00066574998 -0.0024875487 -10.001172 0 420400 -10.001172 -10.001172 0.0033527523 0.0049576124 0.0018031447 0.0032974997 -10.001172 0 420500 -10.001172 -10.001172 -0.00088509259 -0.0010931923 -0.00067334747 -0.00088873798 -10.001172 0 420573 -10.001172 -10.001172 2.1560468e-06 -4.1466392e-07 2.1485022e-05 -1.4602217e-05 -10.001172 0 Loop time of 6.45829 on 1 procs for 721 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0009975579 -10.0011723716 -10.0011723716 Force two-norm initial, final = 0.0520872 2.112e-07 Force max component initial, final = 0.050675 5.63599e-08 Final line search alpha, max atom move = 0.5 2.818e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2395 | 6.2395 | 6.2395 | 0.0 | 96.61 Neigh | 0.038059 | 0.038059 | 0.038059 | 0.0 | 0.59 Comm | 0.045409 | 0.045409 | 0.045409 | 0.0 | 0.70 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.1342 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 420573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420573 -9.9951862 -9.9951862 11.608103 -3.1298215 3.1689036 34.785228 -9.9951862 0 420600 -9.9956694 -9.9956694 1.427114 3.370996 -0.71440981 1.6247557 -9.9956694 0 420700 -9.9957149 -9.9957149 -0.050558085 0.0015036315 -0.073482089 -0.079695798 -9.9957149 0 420800 -9.9957152 -9.9957152 0.037724573 0.016610052 0.034014127 0.062549539 -9.9957152 0 420900 -9.9957153 -9.9957153 -0.05663282 -0.081644544 -0.04887998 -0.039373936 -9.9957153 0 421000 -9.9957154 -9.9957154 0.00027984548 -2.3995421e-05 -0.0055080592 0.0063715911 -9.9957154 0 421100 -9.9957154 -9.9957154 0.00023758771 0.0021537413 0.00053394869 -0.0019749268 -9.9957154 0 421200 -9.9957154 -9.9957154 3.6237715e-06 2.2465225e-05 -1.9567849e-05 7.9739381e-06 -9.9957154 0 421279 -9.9957154 -9.9957154 7.3984049e-10 -3.4891842e-08 2.7216098e-08 9.8952661e-09 -9.9957154 0 Loop time of 5.71497 on 1 procs for 706 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99518616099 -9.99571535101 -9.99571535101 Force two-norm initial, final = 0.0940851 1.99561e-08 Force max component initial, final = 0.0912461 4.03274e-09 Final line search alpha, max atom move = 0.5 2.01637e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5374 | 5.5374 | 5.5374 | 0.0 | 96.89 Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.20 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.61 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.01 Other | | 0.1302 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 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 : 421279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421279 -9.9902836 -9.9902836 10.505117 -3.3695199 2.8421635 32.042708 -9.9902836 0 421300 -9.9906767 -9.9906767 -4.3709513 2.9938234 -7.9824054 -8.124272 -9.9906767 0 421400 -9.9907316 -9.9907316 -0.041232274 -0.022972357 -0.1098323 0.0091078311 -9.9907316 0 421500 -9.9907322 -9.9907322 0.16812017 0.29605845 0.16962654 0.038675521 -9.9907322 0 421600 -9.9907325 -9.9907325 -0.016255987 -0.016065283 -0.061693296 0.02899062 -9.9907325 0 421700 -9.9907328 -9.9907328 -0.10377352 -0.12064615 -0.079808585 -0.11086582 -9.9907328 0 421800 -9.9907328 -9.9907328 0.0058822499 0.0081688556 0.0036662134 0.0058116808 -9.9907328 0 421900 -9.9907328 -9.9907328 -0.03517171 -0.032523532 -0.034218199 -0.0387734 -9.9907328 0 422000 -9.9907328 -9.9907328 -0.0011765898 -0.001798525 -0.0010643866 -0.00066685772 -9.9907328 0 422100 -9.9907328 -9.9907328 5.0233245e-05 2.6415338e-05 5.9516107e-05 6.4768288e-05 -9.9907328 0 422106 -9.9907328 -9.9907328 -0.00014729867 -9.8588727e-05 -0.00027070074 -7.260656e-05 -9.9907328 0 Loop time of 7.77703 on 1 procs for 827 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99028355149 -9.99073283022 -9.99073283022 Force two-norm initial, final = 0.0867796 7.8554e-07 Force max component initial, final = 0.084088 7.10634e-07 Final line search alpha, max atom move = 1 7.10634e-07 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5689 | 7.5689 | 7.5689 | 0.0 | 97.32 Neigh | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.27 Comm | 0.052929 | 0.052929 | 0.052929 | 0.0 | 0.68 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.01 Other | | 0.1334 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 422106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422106 -9.9860808 -9.9860808 9.194295 -3.0917984 2.4598989 28.214784 -9.9860808 0 422200 -9.9864211 -9.9864211 0.026231901 0.22041111 -0.61293851 0.47122311 -9.9864211 0 422300 -9.9864248 -9.9864248 0.10954775 0.16440881 0.087551567 0.076682886 -9.9864248 0 422400 -9.9864248 -9.9864248 -0.06439111 -0.095245346 -0.035689218 -0.062238766 -9.9864248 0 422500 -9.9864249 -9.9864249 0.00077215881 0.00082380474 -0.0002622227 0.0017548944 -9.9864249 0 422600 -9.9864249 -9.9864249 -2.6867919e-05 1.6699117e-05 -2.9556759e-05 -6.7746116e-05 -9.9864249 0 422675 -9.9864249 -9.9864249 -3.0137362e-06 -1.9319933e-06 -3.7104359e-06 -3.3987794e-06 -9.9864249 0 Loop time of 7.05522 on 1 procs for 569 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98608077983 -9.98642485762 -9.98642485762 Force two-norm initial, final = 0.0764086 1.43008e-08 Force max component initial, final = 0.0740723 9.74411e-09 Final line search alpha, max atom move = 1 9.74411e-09 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.728 | 6.728 | 6.728 | 0.0 | 95.36 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 0.40 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 1.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1942 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 422675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422675 -9.9826401 -9.9826401 7.5695861 -2.4782633 1.9781008 23.208921 -9.9826401 0 422700 -9.9828529 -9.9828529 0.40312558 -0.0073967439 0.78588863 0.43088485 -9.9828529 0 422800 -9.9828768 -9.9828768 0.00069046415 0.020073646 -0.034529623 0.016527369 -9.9828768 0 422900 -9.9828769 -9.9828769 0.00055854055 0.023218963 0.0016542885 -0.02319763 -9.9828769 0 423000 -9.9828769 -9.9828769 0.0034443304 0.0057440012 0.0020737897 0.0025152005 -9.9828769 0 423100 -9.9828769 -9.9828769 -9.206523e-06 -4.3269517e-05 -8.8061018e-05 0.00010371097 -9.9828769 0 423200 -9.9828769 -9.9828769 9.7972888e-06 6.0135305e-05 -0.00010744166 7.6698219e-05 -9.9828769 0 423300 -9.9828769 -9.9828769 3.841453e-07 8.3749795e-07 -5.2567332e-07 8.4061128e-07 -9.9828769 0 423381 -9.9828769 -9.9828769 -6.825903e-10 5.7505294e-08 -5.8963995e-08 -5.8907034e-10 -9.9828769 0 Loop time of 6.81211 on 1 procs for 706 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98264009122 -9.9828768962 -9.9828768962 Force two-norm initial, final = 0.0628396 2.79779e-10 Force max component initial, final = 0.0609524 1.54897e-10 Final line search alpha, max atom move = 0.5 7.74483e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.618 | 6.618 | 6.618 | 0.0 | 97.15 Neigh | 0.031293 | 0.031293 | 0.031293 | 0.0 | 0.46 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.01 Other | | 0.1112 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 423381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423381 -9.9799692 -9.9799692 5.9075295 -2.0232237 1.5364186 18.209394 -9.9799692 0 423400 -9.9800924 -9.9800924 0.59818926 0.74114293 -0.4521482 1.505573 -9.9800924 0 423500 -9.980114 -9.980114 0.060115372 0.0095794965 0.061740615 0.10902601 -9.980114 0 423600 -9.9801145 -9.9801145 0.030531881 0.20427066 0.03655296 -0.14922798 -9.9801145 0 423700 -9.9801149 -9.9801149 -0.077187594 -0.050684357 -0.082214751 -0.098663675 -9.9801149 0 423800 -9.980115 -9.980115 -0.0012967104 0.001408938 0.009733198 -0.015032267 -9.980115 0 423900 -9.980115 -9.980115 -0.00016732278 0.00017940597 -0.001750675 0.0010693007 -9.980115 0 424000 -9.980115 -9.980115 -6.5502634e-06 -1.1318284e-05 -1.0766486e-05 2.4339791e-06 -9.980115 0 424100 -9.980115 -9.980115 2.0248541e-06 2.05794e-06 2.1006707e-06 1.9159516e-06 -9.980115 0 424200 -9.980115 -9.980115 5.1001136e-07 7.3810861e-07 6.9110155e-07 1.0082393e-07 -9.980115 0 424300 -9.980115 -9.980115 9.1761048e-07 1.163724e-06 1.5043093e-06 8.4798145e-08 -9.980115 0 424400 -9.980115 -9.980115 1.0692645e-07 1.6074928e-07 2.318185e-07 -7.1788432e-08 -9.980115 0 424402 -9.980115 -9.980115 -5.6309008e-07 -6.293994e-07 -8.0493665e-07 -2.5493418e-07 -9.980115 0 Loop time of 11.9795 on 1 procs for 1021 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97996916489 -9.98011495544 -9.98011495544 Force two-norm initial, final = 0.0493066 2.829e-09 Force max component initial, final = 0.047837 2.11508e-09 Final line search alpha, max atom move = 1 2.11508e-09 Iterations, force evaluations = 1021 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 97.65 Neigh | 0.041629 | 0.041629 | 0.041629 | 0.0 | 0.35 Comm | 0.050493 | 0.050493 | 0.050493 | 0.0 | 0.42 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.01 Other | | 0.1874 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 424402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424402 -9.97807 -9.97807 4.142846 -1.4851734 1.0550855 12.858626 -9.97807 0 424500 -9.9781442 -9.9781442 -0.11106296 -0.056205432 -0.22237068 -0.054612776 -9.9781442 0 424600 -9.9781444 -9.9781444 -0.027157329 -0.0059607479 -0.028994478 -0.046516762 -9.9781444 0 424700 -9.9781444 -9.9781444 0.025125853 0.010898013 0.058424016 0.0060555309 -9.9781444 0 424800 -9.9781444 -9.9781444 0.00045807582 -0.00040318282 0.0011759155 0.00060149477 -9.9781444 0 424900 -9.9781444 -9.9781444 -7.831458e-05 -7.9063118e-05 -2.1386126e-05 -0.0001344945 -9.9781444 0 424935 -9.9781444 -9.9781444 1.3523571e-05 3.8061726e-06 -8.3755994e-06 4.5140139e-05 -9.9781444 0 Loop time of 4.25401 on 1 procs for 533 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97806996358 -9.97814437744 -9.97814437744 Force two-norm initial, final = 0.0348381 1.64372e-07 Force max component initial, final = 0.0337886 1.18614e-07 Final line search alpha, max atom move = 1 1.18614e-07 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1275 | 4.1275 | 4.1275 | 0.0 | 97.03 Neigh | 0.0091724 | 0.0091724 | 0.0091724 | 0.0 | 0.22 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 0.60 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Other | | 0.09099 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 424935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424935 -9.9769327 -9.9769327 2.5059462 -0.90316423 0.68492655 7.7360764 -9.9769327 0 425000 -9.9769592 -9.9769592 0.20191091 0.24110162 0.29523273 0.069398372 -9.9769592 0 425100 -9.9769599 -9.9769599 -0.034429702 -0.013209563 -0.0010727142 -0.089006828 -9.9769599 0 425200 -9.9769599 -9.9769599 -0.010566693 -0.041647401 0.0075733785 0.0023739424 -9.9769599 0 425300 -9.9769599 -9.9769599 0.0093337235 0.029788489 -0.0084809123 0.006693594 -9.9769599 0 425400 -9.9769599 -9.9769599 0.00066154272 0.0078575436 -9.9343741e-05 -0.0057735717 -9.9769599 0 425500 -9.9769599 -9.9769599 -3.2770314e-05 -3.9685791e-05 -3.1409473e-06 -5.5484202e-05 -9.9769599 0 425600 -9.9769599 -9.9769599 5.0650373e-06 -3.3226056e-07 1.2106775e-05 3.4205971e-06 -9.9769599 0 425700 -9.9769599 -9.9769599 2.4380967e-07 -5.5735811e-07 2.044726e-07 1.0843145e-06 -9.9769599 0 425800 -9.9769599 -9.9769599 -4.4788076e-08 -5.7024046e-08 5.9280092e-08 -1.3662027e-07 -9.9769599 0 425900 -9.9769599 -9.9769599 4.3119962e-08 -2.0473135e-09 -2.354072e-08 1.5494792e-07 -9.9769599 0 426000 -9.9769599 -9.9769599 4.798122e-09 2.9783438e-08 2.9700887e-08 -4.5089958e-08 -9.9769599 0 426006 -9.9769599 -9.9769599 9.0265159e-11 -2.1116535e-09 -2.3248863e-09 4.7073353e-09 -9.9769599 0 Loop time of 12.1794 on 1 procs for 1071 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97693269772 -9.97695990826 -9.97695990826 Force two-norm initial, final = 0.0209701 2.11802e-11 Force max component initial, final = 0.0203316 1.23716e-11 Final line search alpha, max atom move = 0.5 6.18581e-12 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.863 | 11.863 | 11.863 | 0.0 | 97.40 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 0.17 Comm | 0.066103 | 0.066103 | 0.066103 | 0.0 | 0.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.2285 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 426006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426006 -9.9765508 -9.9765508 0.87848296 -0.22903402 0.21680805 2.6476749 -9.9765508 0 426100 -9.976554 -9.976554 0.021798998 0.013622703 0.039966859 0.011807433 -9.976554 0 426200 -9.976554 -9.976554 0.00087741545 0.0012537502 0.00070661889 0.00067187722 -9.976554 0 426300 -9.976554 -9.976554 6.2938211e-06 1.811737e-06 9.3637631e-06 7.7059631e-06 -9.976554 0 426304 -9.976554 -9.976554 -9.9524833e-06 -7.5325047e-06 -1.5456625e-05 -6.8683205e-06 -9.976554 0 Loop time of 2.52035 on 1 procs for 298 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97655077289 -9.97655403791 -9.97655403791 Force two-norm initial, final = 0.00715425 4.8743e-08 Force max component initial, final = 0.00695927 4.06283e-08 Final line search alpha, max atom move = 1 4.06283e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4514 | 2.4514 | 2.4514 | 0.0 | 97.26 Neigh | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.09 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.60 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Other | | 0.05114 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 426304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426304 -9.9769178 -9.9769178 -0.70342865 0.32387153 -0.18554738 -2.2486101 -9.9769178 0 426400 -9.9769202 -9.9769202 1.8685776e-05 -0.0018594366 -0.004655113 0.0065706069 -9.9769202 0 426500 -9.9769202 -9.9769202 0.00076451358 0.0013110406 0.00040814291 0.00057435723 -9.9769202 0 426600 -9.9769202 -9.9769202 -8.2431918e-05 4.0777012e-05 -0.00015817926 -0.00012989351 -9.9769202 0 426668 -9.9769202 -9.9769202 -3.4603073e-08 -2.9245893e-07 3.9618563e-08 1.4903114e-07 -9.9769202 0 Loop time of 3.81451 on 1 procs for 364 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97691775002 -9.97692017225 -9.97692017225 Force two-norm initial, final = 0.00611619 1.56434e-08 Force max component initial, final = 0.00591057 3.40545e-09 Final line search alpha, max atom move = 0.5 1.70272e-09 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7211 | 3.7211 | 3.7211 | 0.0 | 97.55 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.04 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 0.87 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Other | | 0.05801 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 426668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426668 -9.978039 -9.978039 -2.3434924 0.79048407 -0.60214811 -7.2188133 -9.978039 0 426700 -9.9780607 -9.9780607 0.48208966 0.47293415 0.51069574 0.4626391 -9.9780607 0 426800 -9.9780627 -9.9780627 -0.19684286 -0.23397294 -0.12976146 -0.22679417 -9.9780627 0 426900 -9.9780633 -9.9780633 0.085895996 0.075043885 0.10207824 0.080565859 -9.9780633 0 427000 -9.9780633 -9.9780633 -0.046830584 -0.036908848 -0.05176175 -0.051821153 -9.9780633 0 427100 -9.9780634 -9.9780634 0.0027506455 0.0025160586 0.012614963 -0.0068790856 -9.9780634 0 427200 -9.9780634 -9.9780634 0.0097074787 0.01676604 0.012835858 -0.00047946195 -9.9780634 0 427300 -9.9780634 -9.9780634 0.00031739247 0.00065763123 0.00012391471 0.00017063147 -9.9780634 0 427332 -9.9780634 -9.9780634 0.00020433832 -8.1504074e-05 0.00054421497 0.00015030407 -9.9780634 0 Loop time of 6.11176 on 1 procs for 664 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97803896329 -9.97806337279 -9.97806337279 Force two-norm initial, final = 0.0195328 1.90506e-06 Force max component initial, final = 0.0189744 1.43031e-06 Final line search alpha, max atom move = 1 1.43031e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9244 | 5.9244 | 5.9244 | 0.0 | 96.93 Neigh | 0.0039771 | 0.0039771 | 0.0039771 | 0.0 | 0.07 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 0.54 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.1494 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 427332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427332 -9.9799203 -9.9799203 -3.7811692 1.3297122 -0.94667803 -11.726542 -9.9799203 0 427400 -9.9799867 -9.9799867 -0.62798036 -0.17952212 -0.43068886 -1.2737301 -9.9799867 0 427500 -9.9799877 -9.9799877 -0.023600119 -0.012799802 -0.0068812568 -0.051119298 -9.9799877 0 427600 -9.9799877 -9.9799877 -0.0063271119 0.00084541022 -0.00046207392 -0.019364672 -9.9799877 0 427700 -9.9799877 -9.9799877 -0.0021619192 -0.0020752627 -0.0010101976 -0.0034002973 -9.9799877 0 427800 -9.9799877 -9.9799877 0.0010192002 0.00039284384 0.0013319781 0.0013327787 -9.9799877 0 427900 -9.9799877 -9.9799877 -3.0204133e-05 -3.2491692e-05 -1.4819203e-05 -4.3301503e-05 -9.9799877 0 428000 -9.9799877 -9.9799877 4.3888226e-06 4.196759e-06 3.5359806e-06 5.4337281e-06 -9.9799877 0 428038 -9.9799877 -9.9799877 4.1683735e-09 -8.0226468e-10 1.1189322e-08 2.1180631e-09 -9.9799877 0 Loop time of 6.64074 on 1 procs for 706 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97992025828 -9.97998768417 -9.97998768417 Force two-norm initial, final = 0.0317589 7.25907e-10 Force max component initial, final = 0.0308195 1.66871e-10 Final line search alpha, max atom move = 0.5 8.34355e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4456 | 6.4456 | 6.4456 | 0.0 | 97.06 Neigh | 0.010228 | 0.010228 | 0.010228 | 0.0 | 0.15 Comm | 0.065531 | 0.065531 | 0.065531 | 0.0 | 0.99 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.1185 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 428038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428038 -9.9825698 -9.9825698 -5.1085349 1.8847105 -1.1754293 -16.034886 -9.9825698 0 428100 -9.9826978 -9.9826978 -0.026028157 0.76068867 -0.4877609 -0.35101224 -9.9826978 0 428200 -9.9826999 -9.9826999 -0.0078975934 -0.0090231063 -0.0020006284 -0.012669045 -9.9826999 0 428300 -9.9827 -9.9827 -0.0054820983 -0.0053737095 0.0027687964 -0.013841382 -9.9827 0 428400 -9.9827 -9.9827 -0.0045190713 -0.0049592064 -0.0047692332 -0.0038287741 -9.9827 0 428500 -9.9827 -9.9827 2.9960648e-06 6.9586172e-06 0.00048655812 -0.00048452854 -9.9827 0 428600 -9.9827 -9.9827 -0.00095059085 -0.00055879106 -0.0015069632 -0.00078601828 -9.9827 0 428700 -9.9827 -9.9827 9.3499181e-05 0.00011825083 -1.8794187e-05 0.0001810409 -9.9827 0 428744 -9.9827 -9.9827 -5.1975692e-08 -2.1440741e-07 -2.5919436e-08 8.4399772e-08 -9.9827 0 Loop time of 7.28153 on 1 procs for 706 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98256979403 -9.98269995263 -9.98269995263 Force two-norm initial, final = 0.0434377 3.64414e-08 Force max component initial, final = 0.0421354 7.25329e-09 Final line search alpha, max atom move = 0.5 3.62664e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9564 | 6.9564 | 6.9564 | 0.0 | 95.53 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 0.56 Comm | 0.049754 | 0.049754 | 0.049754 | 0.0 | 0.68 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.2339 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428744 -9.985988 -9.985988 -6.755304 2.074614 -1.81615 -20.524376 -9.985988 0 428800 -9.9861957 -9.9861957 1.2516147 1.6207031 0.22824319 1.9058978 -9.9861957 0 428900 -9.9862014 -9.9862014 -0.10464061 -0.08095767 -0.10853284 -0.12443131 -9.9862014 0 429000 -9.9862015 -9.9862015 0.037282714 0.018909101 0.036714342 0.056224698 -9.9862015 0 429100 -9.9862015 -9.9862015 0.0017042562 0.069818799 0.057844535 -0.12255057 -9.9862015 0 429200 -9.9862016 -9.9862016 0.0040140324 0.013587348 -0.00034667429 -0.0011985768 -9.9862016 0 429300 -9.9862016 -9.9862016 0.0049356202 0.00056225056 0.014707934 -0.00046332358 -9.9862016 0 429400 -9.9862016 -9.9862016 0.001117208 0.0015913165 -4.9916249e-05 0.0018102239 -9.9862016 0 429416 -9.9862016 -9.9862016 0.00059583353 0.00081590671 0.00043069531 0.00054089858 -9.9862016 0 Loop time of 7.3057 on 1 procs for 672 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98598800278 -9.98620155703 -9.98620155703 Force two-norm initial, final = 0.0555388 4.10084e-06 Force max component initial, final = 0.05392 2.14274e-06 Final line search alpha, max atom move = 1 2.14274e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0608 | 7.0608 | 7.0608 | 0.0 | 96.65 Neigh | 0.016545 | 0.016545 | 0.016545 | 0.0 | 0.23 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.48 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.1919 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 429416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429416 -9.9901597 -9.9901597 -7.9060394 2.4270051 -1.9819087 -24.163215 -9.9901597 0 429500 -9.9904596 -9.9904596 0.10348782 0.19679111 -0.016483044 0.13015538 -9.9904596 0 429600 -9.9904657 -9.9904657 -0.015497992 -0.016610843 -0.05474897 0.024865837 -9.9904657 0 429700 -9.9904658 -9.9904658 -0.021517831 -0.035652181 -0.029306911 0.00040559792 -9.9904658 0 429800 -9.9904658 -9.9904658 0.0019695199 0.0048845006 0.0038913369 -0.0028672777 -9.9904658 0 429900 -9.9904658 -9.9904658 0.0020639988 0.0043083819 0.0039797906 -0.002096176 -9.9904658 0 430000 -9.9904658 -9.9904658 0.0019447155 0.0033417358 0.0035149532 -0.0010225425 -9.9904658 0 430100 -9.9904658 -9.9904658 0.00040415669 0.00069666675 0.0007763882 -0.00026058487 -9.9904658 0 430122 -9.9904658 -9.9904658 -2.4882653e-07 -5.9362247e-08 1.1328234e-07 -8.0039969e-07 -9.9904658 0 Loop time of 6.91163 on 1 procs for 706 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99015974309 -9.99046582056 -9.99046582056 Force two-norm initial, final = 0.0653654 1.48387e-07 Force max component initial, final = 0.0634603 3.95231e-08 Final line search alpha, max atom move = 0.5 1.97615e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6554 | 6.6554 | 6.6554 | 0.0 | 96.29 Neigh | 0.049213 | 0.049213 | 0.049213 | 0.0 | 0.71 Comm | 0.060139 | 0.060139 | 0.060139 | 0.0 | 0.87 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.01 Other | | 0.1458 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430122 -9.9950135 -9.9950135 -8.9892721 2.682184 -2.3686716 -27.281329 -9.9950135 0 430200 -9.9954015 -9.9954015 0.45253451 1.6179732 0.75757032 -1.01794 -9.9954015 0 430300 -9.9954086 -9.9954086 0.034957266 0.12226163 -0.30789552 0.29050569 -9.9954086 0 430400 -9.9954096 -9.9954096 -0.044244488 -0.0982341 0.18534171 -0.21984108 -9.9954096 0 430500 -9.9954109 -9.9954109 -0.3924833 -0.43264073 -0.26230244 -0.48250673 -9.9954109 0 430600 -9.9954111 -9.9954111 0.0041451431 0.00078771634 -0.0094609191 0.021108632 -9.9954111 0 430700 -9.9954111 -9.9954111 0.024215157 0.024298978 0.034633523 0.013712972 -9.9954111 0 430800 -9.9954111 -9.9954111 -0.0025838645 3.2668508e-05 -0.0013626258 -0.0064216362 -9.9954111 0 430900 -9.9954111 -9.9954111 -0.0065090167 -0.0076853374 -0.007439788 -0.0044019247 -9.9954111 0 431000 -9.9954111 -9.9954111 0.00058415069 0.0010545753 0.0006450473 5.2829413e-05 -9.9954111 0 431100 -9.9954111 -9.9954111 -2.4081553e-05 -6.6910753e-05 -1.7649456e-05 1.2315552e-05 -9.9954111 0 431179 -9.9954111 -9.9954111 3.3305237e-09 -6.5353464e-07 -4.4046309e-07 1.1039893e-06 -9.9954111 0 Loop time of 10.6575 on 1 procs for 1057 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99501350962 -9.99541109235 -9.99541109235 Force two-norm initial, final = 0.0738166 1.11232e-08 Force max component initial, final = 0.0716236 2.89847e-09 Final line search alpha, max atom move = 0.5 1.44924e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.01 Neigh | 0.034276 | 0.034276 | 0.034276 | 0.0 | 0.32 Comm | 0.053874 | 0.053874 | 0.053874 | 0.0 | 0.51 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.01 Other | | 0.2294 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 431179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431179 -10.000377 -10.000377 -9.7093004 2.7242489 -2.607705 -29.244445 -10.000377 0 431200 -10.00079 -10.00079 0.71311569 0.27053274 1.1121305 0.75668382 -10.00079 0 431300 -10.000843 -10.000843 0.19456635 -0.5617976 0.41124579 0.73425087 -10.000843 0 431400 -10.000843 -10.000843 -0.023783534 -0.013018565 -0.053939795 -0.0043922425 -10.000843 0 431500 -10.000844 -10.000844 0.066517969 0.18015309 -0.012950828 0.03235165 -10.000844 0 431600 -10.000844 -10.000844 0.00042588653 -0.0017536199 0.0034426763 -0.00041139678 -10.000844 0 431700 -10.000844 -10.000844 -5.9715448e-05 -0.00024854408 0.00059709771 -0.00052769997 -10.000844 0 431800 -10.000844 -10.000844 -8.7867955e-05 -0.00011082989 9.9759111e-05 -0.00025253308 -10.000844 0 431890 -10.000844 -10.000844 -0.00017153192 -0.00039730826 5.3268287e-05 -0.00017055579 -10.000844 0 Loop time of 6.67453 on 1 procs for 711 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0003769644 -10.0008435309 -10.0008435309 Force two-norm initial, final = 0.0791127 1.15789e-06 Force max component initial, final = 0.0767468 1.04211e-06 Final line search alpha, max atom move = 1 1.04211e-06 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4267 | 6.4267 | 6.4267 | 0.0 | 96.29 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 0.26 Comm | 0.087684 | 0.087684 | 0.087684 | 0.0 | 1.31 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.01 Other | | 0.142 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 431890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431890 -10.005933 -10.005933 -9.8629221 2.6423412 -2.6717373 -29.55937 -10.005933 0 431900 -10.006319 -10.006319 -1.7233512 -2.0275569 -1.1873423 -1.9551543 -10.006319 0 432000 -10.00641 -10.00641 0.087492437 -0.065407415 -0.0083875189 0.33627224 -10.00641 0 432100 -10.006411 -10.006411 0.056315561 -0.067930426 0.13110626 0.10577085 -10.006411 0 432200 -10.006412 -10.006412 0.084096426 0.010771579 0.23815204 0.003365657 -10.006412 0 432300 -10.006412 -10.006412 -0.05634812 -0.09671529 -0.24676291 0.17443384 -10.006412 0 432400 -10.006413 -10.006413 -0.027610588 -0.040467763 -0.022553147 -0.019810854 -10.006413 0 432500 -10.006413 -10.006413 -0.011574832 0.0073585136 -0.012019479 -0.030063532 -10.006413 0 432600 -10.006413 -10.006413 -0.00023543429 -0.0004384851 -0.00044902845 0.00018121069 -10.006413 0 432700 -10.006413 -10.006413 -0.00053549758 -0.00088456638 -0.00043845059 -0.00028347576 -10.006413 0 432724 -10.006413 -10.006413 0.0010592881 0.0015420001 0.0013774015 0.00025846273 -10.006413 0 Loop time of 8.10198 on 1 procs for 834 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0059326783 -10.0064125936 -10.0064125936 Force two-norm initial, final = 0.0799327 5.48971e-06 Force max component initial, final = 0.0775405 4.04276e-06 Final line search alpha, max atom move = 1 4.04276e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8358 | 7.8358 | 7.8358 | 0.0 | 96.71 Neigh | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.29 Comm | 0.040924 | 0.040924 | 0.040924 | 0.0 | 0.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.01 Other | | 0.201 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 432724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432724 -10.011127 -10.011127 -9.1593759 2.1120287 -2.7336508 -26.856506 -10.011127 0 432800 -10.011522 -10.011522 0.65479112 0.60703276 2.919665 -1.5623244 -10.011522 0 432900 -10.011527 -10.011527 0.002097506 -0.038357597 -0.0092231384 0.053873253 -10.011527 0 433000 -10.011527 -10.011527 0.030021071 0.01240701 0.032850158 0.044806046 -10.011527 0 433100 -10.011527 -10.011527 0.012751579 0.0031100253 0.037908363 -0.0027636523 -10.011527 0 433200 -10.011527 -10.011527 0.0025306685 0.00085117682 0.0011383463 0.0056024824 -10.011527 0 433300 -10.011527 -10.011527 0.0039751769 0.0083910568 -0.0046148135 0.0081492872 -10.011527 0 433400 -10.011527 -10.011527 0.00053118543 0.0016959815 -0.0002803138 0.00017788862 -10.011527 0 433433 -10.011527 -10.011527 5.0722932e-06 3.1903817e-05 1.7407244e-05 -3.4094182e-05 -10.011527 0 Loop time of 5.71535 on 1 procs for 709 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0111266641 -10.0115270643 -10.0115270643 Force two-norm initial, final = 0.0726471 8.45195e-07 Force max component initial, final = 0.070421 1.77679e-07 Final line search alpha, max atom move = 0.5 8.88395e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5245 | 5.5245 | 5.5245 | 0.0 | 96.66 Neigh | 0.030943 | 0.030943 | 0.030943 | 0.0 | 0.54 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.62 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.01 Other | | 0.1236 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 433433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433433 -10.015138 -10.015138 -6.8564811 1.6361326 -2.1017077 -20.103868 -10.015138 0 433500 -10.015359 -10.015359 0.086815743 0.25186183 0.025575507 -0.016990108 -10.015359 0 433600 -10.015363 -10.015363 0.041111526 0.042167478 0.023414185 0.057752916 -10.015363 0 433700 -10.015363 -10.015363 0.0026395727 0.0026520033 -0.039190108 0.044456823 -10.015363 0 433800 -10.015363 -10.015363 0.0039610741 0.0057367859 0.002836979 0.0033094576 -10.015363 0 433900 -10.015363 -10.015363 -0.0010195942 -0.0004630798 -0.0015258628 -0.00106984 -10.015363 0 434000 -10.015363 -10.015363 0.00012943063 -0.00017988342 0.00021942886 0.00034874644 -10.015363 0 434100 -10.015363 -10.015363 -4.5422737e-07 5.7772305e-06 1.1683976e-06 -8.3083102e-06 -10.015363 0 434155 -10.015363 -10.015363 9.6685895e-09 1.1019646e-08 2.4395287e-08 -6.4091641e-09 -10.015363 0 Loop time of 6.9852 on 1 procs for 722 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0151384518 -10.0153634703 -10.0153634703 Force two-norm initial, final = 0.0544292 2.1567e-10 Force max component initial, final = 0.0526951 6.39305e-11 Final line search alpha, max atom move = 1 6.39305e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7336 | 6.7336 | 6.7336 | 0.0 | 96.40 Neigh | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.31 Comm | 0.08201 | 0.08201 | 0.08201 | 0.0 | 1.17 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.01 Other | | 0.1467 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 434155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434155 -10.017034 -10.017034 -3.2295502 0.88712313 -1.091308 -9.4844656 -10.017034 0 434200 -10.017079 -10.017079 -0.23832097 -0.62457154 0.1094331 -0.19982447 -10.017079 0 434300 -10.017081 -10.017081 -0.027273434 -0.015678681 -0.034801848 -0.031339773 -10.017081 0 434400 -10.017081 -10.017081 0.002503113 0.032204288 0.00038094377 -0.025075893 -10.017081 0 434500 -10.017081 -10.017081 0.0023866398 -0.003361194 0.00057458519 0.0099465282 -10.017081 0 434600 -10.017081 -10.017081 0.00047966306 0.0017168381 0.0011534372 -0.0014312861 -10.017081 0 434700 -10.017081 -10.017081 -0.00057859736 -0.00028225216 -0.00048376306 -0.00096977686 -10.017081 0 434738 -10.017081 -10.017081 0.00035268295 0.00031956524 0.00019401276 0.00054447086 -10.017081 0 Loop time of 6.99686 on 1 procs for 583 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0170341228 -10.0170808422 -10.0170808422 Force two-norm initial, final = 0.025702 1.77343e-06 Force max component initial, final = 0.0248535 1.42681e-06 Final line search alpha, max atom move = 1 1.42681e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8212 | 6.8212 | 6.8212 | 0.0 | 97.49 Neigh | 0.0063195 | 0.0063195 | 0.0063195 | 0.0 | 0.09 Comm | 0.030734 | 0.030734 | 0.030734 | 0.0 | 0.44 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.01 Other | | 0.1376 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 434738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434738 -10.016198 -10.016198 1.6465426 -0.019223199 0.18227625 4.7765747 -10.016198 0 434800 -10.01621 -10.01621 0.066990786 -0.0039357385 0.10126739 0.10364071 -10.01621 0 434900 -10.01621 -10.01621 0.0079671834 0.022934752 -0.00016419234 0.00113099 -10.01621 0 435000 -10.01621 -10.01621 -0.033866123 -0.031682011 -0.0080517848 -0.061864574 -10.01621 0 435100 -10.01621 -10.01621 0.0054130867 0.023068211 -0.0072884621 0.00045951147 -10.01621 0 435200 -10.01621 -10.01621 0.004034824 0.0061751135 0.0035886465 0.0023407119 -10.01621 0 435300 -10.01621 -10.01621 0.0030707004 0.0050373233 0.0024520103 0.0017227676 -10.01621 0 435400 -10.01621 -10.01621 0.00057893383 0.0019515203 6.3177132e-05 -0.00027789597 -10.01621 0 435447 -10.01621 -10.01621 1.5404898e-06 -1.0008826e-05 -2.3667113e-05 3.8297409e-05 -10.01621 0 Loop time of 6.98515 on 1 procs for 709 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0161982771 -10.0162100124 -10.0162100124 Force two-norm initial, final = 0.0128342 5.84056e-07 Force max component initial, final = 0.0125153 1.31806e-07 Final line search alpha, max atom move = 0.5 6.59029e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7961 | 6.7961 | 6.7961 | 0.0 | 97.29 Neigh | 0.019068 | 0.019068 | 0.019068 | 0.0 | 0.27 Comm | 0.050076 | 0.050076 | 0.050076 | 0.0 | 0.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.119 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435447 -10.012794 -10.012794 6.5443893 -0.87606355 1.5099022 18.999329 -10.012794 0 435500 -10.012962 -10.012962 -0.053391277 -0.092927825 -0.037845123 -0.029400883 -10.012962 0 435600 -10.012966 -10.012966 -0.016341042 -0.0072057276 0.01684788 -0.05866528 -10.012966 0 435700 -10.012966 -10.012966 0.016171025 0.035993498 -0.099267623 0.1117872 -10.012966 0 435800 -10.012966 -10.012966 0.00033345179 -0.0043109436 0.015867868 -0.010556569 -10.012966 0 435900 -10.012966 -10.012966 4.1030513e-05 0.00030376939 -0.0001376454 -4.3032449e-05 -10.012966 0 435907 -10.012966 -10.012966 1.6169841e-05 -9.6454573e-08 3.5914859e-05 1.269112e-05 -10.012966 0 Loop time of 4.41873 on 1 procs for 460 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0127939614 -10.0129664259 -10.0129664259 Force two-norm initial, final = 0.0511853 2.22687e-07 Force max component initial, final = 0.0497837 9.41246e-08 Final line search alpha, max atom move = 0.5 4.70623e-08 Iterations, force evaluations = 460 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2475 | 4.2475 | 4.2475 | 0.0 | 96.13 Neigh | 0.029468 | 0.029468 | 0.029468 | 0.0 | 0.67 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.1183 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 435907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435907 -10.007702 -10.007702 10.018177 -1.7235689 2.4870902 29.291009 -10.007702 0 436000 -10.008091 -10.008091 0.42349141 0.40801267 -0.60031529 1.4627769 -10.008091 0 436100 -10.008099 -10.008099 -0.3908798 -0.58079805 -0.61172244 0.019881086 -10.008099 0 436200 -10.008099 -10.008099 -0.097356753 -0.19665995 0.081950962 -0.17736128 -10.008099 0 436300 -10.008099 -10.008099 -0.068185921 -0.089550723 -0.07458312 -0.040423921 -10.008099 0 436400 -10.008099 -10.008099 0.0082148041 0.01238867 0.0048536721 0.0074020706 -10.008099 0 436500 -10.008099 -10.008099 0.00073475429 0.00051674369 -7.8520458e-05 0.0017660396 -10.008099 0 436600 -10.008099 -10.008099 -3.0514545e-05 -4.1279352e-05 -9.9768078e-05 4.9503795e-05 -10.008099 0 436621 -10.008099 -10.008099 -9.8011003e-06 -1.5115182e-05 7.6968359e-06 -2.1984954e-05 -10.008099 0 Loop time of 7.5531 on 1 procs for 714 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0077016974 -10.0080994067 -10.0080994067 Force two-norm initial, final = 0.0790307 4.00507e-07 Force max component initial, final = 0.0767683 7.63276e-08 Final line search alpha, max atom move = 0.5 3.81638e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3639 | 7.3639 | 7.3639 | 0.0 | 97.50 Neigh | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.28 Comm | 0.048236 | 0.048236 | 0.048236 | 0.0 | 0.64 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.1185 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 436621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436621 -10.001942 -10.001942 11.544349 -2.8936268 2.9655842 34.561089 -10.001942 0 436700 -10.002471 -10.002471 0.23218069 -0.70122882 1.0220896 0.3756813 -10.002471 0 436800 -10.002482 -10.002482 0.15548431 0.12883828 0.22270504 0.11490963 -10.002482 0 436900 -10.002482 -10.002482 -0.093364814 -0.072387821 -0.091655748 -0.11605087 -10.002482 0 437000 -10.002482 -10.002482 0.006357727 -0.023450899 0.016762662 0.025761418 -10.002482 0 437100 -10.002482 -10.002482 0.0012824709 -0.01220372 0.030474758 -0.014423625 -10.002482 0 437200 -10.002482 -10.002482 -0.0038557701 -0.030023641 0.0080761271 0.010380204 -10.002482 0 437300 -10.002482 -10.002482 0.0012785996 -0.00058713719 0.0051442903 -0.00072135411 -10.002482 0 437400 -10.002482 -10.002482 -0.0015656747 -0.0022329472 -0.0010577917 -0.0014062853 -10.002482 0 437500 -10.002482 -10.002482 -2.0003086e-05 0.00014635312 -6.7094597e-05 -0.00013926778 -10.002482 0 437600 -10.002482 -10.002482 3.8177964e-06 4.2383335e-06 1.9106405e-06 5.3044153e-06 -10.002482 0 437691 -10.002482 -10.002482 -7.3637116e-10 1.5337417e-08 -5.0171523e-09 -1.2529378e-08 -10.002482 0 Loop time of 11.8322 on 1 procs for 1070 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0019416247 -10.0024821645 -10.0024821645 Force two-norm initial, final = 0.0934375 1.05904e-09 Force max component initial, final = 0.090612 2.78225e-10 Final line search alpha, max atom move = 0.5 1.39113e-10 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 96.78 Neigh | 0.039304 | 0.039304 | 0.039304 | 0.0 | 0.33 Comm | 0.09781 | 0.09781 | 0.09781 | 0.0 | 0.83 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.01 Other | | 0.2418 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437691 -9.9962354 -9.9962354 12.03603 -3.0241715 2.8821958 36.250065 -9.9962354 0 437700 -9.9966265 -9.9966265 6.8843581 13.39667 8.2202492 -0.96384488 -9.9966265 0 437800 -9.9968024 -9.9968024 -0.66175265 -1.0807813 -0.75258019 -0.15189649 -9.9968024 0 437900 -9.9968064 -9.9968064 -0.2053505 -0.19832922 -0.023689342 -0.39403295 -9.9968064 0 438000 -9.9968072 -9.9968072 -0.028088276 -0.11101538 0.050319445 -0.0235689 -9.9968072 0 438100 -9.9968074 -9.9968074 -0.0043019905 -0.0043661729 -0.00099778229 -0.0075420161 -9.9968074 0 438200 -9.9968074 -9.9968074 0.0014378006 -0.00041248427 0.0023662511 0.0023596351 -9.9968074 0 438300 -9.9968074 -9.9968074 -0.00013850798 0.000137462 -0.00037088005 -0.00018210587 -9.9968074 0 438301 -9.9968074 -9.9968074 -0.00032518919 -0.0006387521 -7.7837689e-05 -0.00025897777 -9.9968074 0 Loop time of 5.29618 on 1 procs for 610 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99623537389 -9.9968073864 -9.9968073864 Force two-norm initial, final = 0.0978877 1.84199e-06 Force max component initial, final = 0.0950791 1.6763e-06 Final line search alpha, max atom move = 1 1.6763e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0448 | 5.0448 | 5.0448 | 0.0 | 95.25 Neigh | 0.067677 | 0.067677 | 0.067677 | 0.0 | 1.28 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 0.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.1369 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 438301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438301 -9.9910139 -9.9910139 11.175201 -3.2635348 2.7401499 34.048987 -9.9910139 0 438400 -9.9915166 -9.9915166 -0.87269205 -0.67045396 -0.79521233 -1.1524099 -9.9915166 0 438500 -9.9915184 -9.9915184 0.053753038 -0.026716124 0.0096961737 0.17827906 -9.9915184 0 438600 -9.9915187 -9.9915187 0.016101684 0.0031155775 0.033291642 0.011897831 -9.9915187 0 438700 -9.9915188 -9.9915188 0.00021357707 0.0016105075 -0.00083067558 -0.00013910072 -9.9915188 0 438800 -9.9915188 -9.9915188 9.9644222e-06 -0.00013432321 6.4952095e-05 9.9264383e-05 -9.9915188 0 438805 -9.9915188 -9.9915188 6.5827331e-06 -8.5215976e-05 4.8096564e-05 5.6867611e-05 -9.9915188 0 Loop time of 6.70496 on 1 procs for 504 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99101388516 -9.99151884118 -9.99151884118 Force two-norm initial, final = 0.0920733 3.81286e-07 Force max component initial, final = 0.0893454 2.23724e-07 Final line search alpha, max atom move = 0.5 1.11862e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5318 | 6.5318 | 6.5318 | 0.0 | 97.42 Neigh | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.31 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 0.59 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Other | | 0.1118 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 438805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438805 -9.9864563 -9.9864563 10.135435 -2.8517561 2.472821 30.785239 -9.9864563 0 438900 -9.9868594 -9.9868594 0.37300227 0.26070769 0.26137139 0.59692774 -9.9868594 0 439000 -9.9868609 -9.9868609 0.0039853159 0.0072872388 -0.00018678788 0.0048554968 -9.9868609 0 439100 -9.986861 -9.986861 0.0037048663 0.0050582126 0.00039898683 0.0056573995 -9.986861 0 439200 -9.986861 -9.986861 0.0117682 0.016329225 -0.00035276376 0.019328138 -9.986861 0 439300 -9.986861 -9.986861 9.8729745e-05 3.0644934e-05 0.00013654679 0.00012899751 -9.986861 0 439400 -9.986861 -9.986861 7.6584407e-06 2.7555488e-05 -1.7766252e-05 1.3186087e-05 -9.986861 0 439481 -9.986861 -9.986861 -8.9598451e-07 8.5529913e-08 4.0479809e-07 -3.1782815e-06 -9.986861 0 Loop time of 8.97511 on 1 procs for 676 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98645633069 -9.98686096176 -9.98686096176 Force two-norm initial, final = 0.0831744 8.75024e-09 Force max component initial, final = 0.0808152 8.34321e-09 Final line search alpha, max atom move = 1 8.34321e-09 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6815 | 8.6815 | 8.6815 | 0.0 | 96.73 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 0.45 Comm | 0.053839 | 0.053839 | 0.053839 | 0.0 | 0.60 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.1986 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 439481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439481 -9.982656 -9.982656 8.2889404 -2.7320178 1.9952296 25.603609 -9.982656 0 439500 -9.9829027 -9.9829027 -0.1017154 -2.111361 0.71858445 1.0876303 -9.9829027 0 439600 -9.9829363 -9.9829363 0.31261631 0.31496586 -0.052353286 0.67523635 -9.9829363 0 439700 -9.9829407 -9.9829407 0.24758939 0.17010121 0.045702037 0.52696492 -9.9829407 0 439800 -9.9829421 -9.9829421 -0.15921601 -0.50297006 -0.10433518 0.12965722 -9.9829421 0 439900 -9.9829441 -9.9829441 -0.043511573 -0.09290801 -0.026809646 -0.010817063 -9.9829441 0 440000 -9.9829441 -9.9829441 -0.012109917 -0.025598722 -0.0028632682 -0.0078677604 -9.9829441 0 440100 -9.9829441 -9.9829441 -0.0001033485 -0.00018041656 -8.4417558e-05 -4.5211379e-05 -9.9829441 0 440186 -9.9829441 -9.9829441 -4.611001e-07 6.4627254e-06 -3.1260638e-06 -4.7199619e-06 -9.9829441 0 Loop time of 6.67782 on 1 procs for 705 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98265600343 -9.9829441049 -9.9829441049 Force two-norm initial, final = 0.0692982 2.73849e-08 Force max component initial, final = 0.0672392 1.69787e-08 Final line search alpha, max atom move = 0.5 8.48934e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4489 | 6.4489 | 6.4489 | 0.0 | 96.57 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 0.55 Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.52 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1563 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 440186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440186 -9.9796225 -9.9796225 6.6658872 -2.2380507 1.5767913 20.658921 -9.9796225 0 440200 -9.9797756 -9.9797756 5.5081925 8.5074287 3.72875 4.2883988 -9.9797756 0 440300 -9.9798099 -9.9798099 0.072122983 0.1294745 0.0020764251 0.084818023 -9.9798099 0 440400 -9.9798101 -9.9798101 0.064797044 0.1242818 0.010522969 0.059586366 -9.9798101 0 440500 -9.9798103 -9.9798103 0.088168735 0.15224601 0.033872181 0.078388013 -9.9798103 0 440600 -9.9798104 -9.9798104 0.0028302075 -0.00046887757 -0.0062897976 0.015249298 -9.9798104 0 440700 -9.9798104 -9.9798104 6.3539689e-05 7.7388367e-06 0.00030623169 -0.00012335146 -9.9798104 0 440800 -9.9798104 -9.9798104 -3.0521653e-05 -2.997307e-05 -2.821751e-05 -3.3374379e-05 -9.9798104 0 440892 -9.9798104 -9.9798104 -1.7727366e-07 -6.466816e-07 3.7170083e-07 -2.5684021e-07 -9.9798104 0 Loop time of 7.35763 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97962254364 -9.97981041849 -9.97981041849 Force two-norm initial, final = 0.055905 2.25451e-08 Force max component initial, final = 0.0542717 4.73204e-09 Final line search alpha, max atom move = 0.5 2.36602e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1489 | 7.1489 | 7.1489 | 0.0 | 97.16 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.24 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 0.49 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.154 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 440892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440892 -9.9773598 -9.9773598 5.0243818 -1.6916474 1.1915267 15.573266 -9.9773598 0 440900 -9.9774294 -9.9774294 -0.58037851 -0.88324272 -1.9379347 1.0800419 -9.9774294 0 441000 -9.9774656 -9.9774656 0.15894671 0.0011507651 0.28138916 0.19430019 -9.9774656 0 441100 -9.9774662 -9.9774662 0.07356068 0.036462053 0.021605564 0.16261442 -9.9774662 0 441200 -9.9774665 -9.9774665 0.033324315 0.1186079 -0.00037280645 -0.018262143 -9.9774665 0 441300 -9.9774666 -9.9774666 0.0031161753 0.0051940379 -0.0033393263 0.0074938144 -9.9774666 0 441400 -9.9774666 -9.9774666 -0.0062429195 -0.015959905 -0.0030649464 0.00029609271 -9.9774666 0 441500 -9.9774666 -9.9774666 0.0004185681 0.00041354295 0.00061122882 0.00023093252 -9.9774666 0 441600 -9.9774666 -9.9774666 3.1262393e-05 0.00023234356 -0.00042119124 0.00028263486 -9.9774666 0 441608 -9.9774666 -9.9774666 9.9320811e-07 -2.8735315e-07 3.7418149e-06 -4.7483737e-07 -9.9774666 0 Loop time of 6.10074 on 1 procs for 716 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97735981731 -9.97746662349 -9.97746662349 Force two-norm initial, final = 0.0421306 1.57055e-07 Force max component initial, final = 0.0409228 3.36287e-08 Final line search alpha, max atom move = 0.5 1.68144e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8932 | 5.8932 | 5.8932 | 0.0 | 96.60 Neigh | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.35 Comm | 0.070614 | 0.070614 | 0.070614 | 0.0 | 1.16 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.1145 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 441608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441608 -9.9758585 -9.9758585 3.2778902 -1.1436334 0.74729474 10.230009 -9.9758585 0 441700 -9.9759054 -9.9759054 -0.12363525 -0.17954302 -0.020964229 -0.1703985 -9.9759054 0 441800 -9.9759059 -9.9759059 -0.020822483 0.11323825 -0.080631596 -0.095074102 -9.9759059 0 441900 -9.975906 -9.975906 0.044223626 0.0022202855 0.073903662 0.056546931 -9.975906 0 442000 -9.975906 -9.975906 -0.034553303 -0.028625847 -0.034228533 -0.040805529 -9.975906 0 442100 -9.975906 -9.975906 0.00068397863 -0.0092413444 0.0045066622 0.0067866181 -9.975906 0 442136 -9.975906 -9.975906 0.00064772314 0.00036176139 0.0017689115 -0.00018750348 -9.975906 0 Loop time of 4.39798 on 1 procs for 528 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97585850748 -9.97590602746 -9.97590602746 Force two-norm initial, final = 0.0276871 5.58451e-06 Force max component initial, final = 0.0268877 4.64988e-06 Final line search alpha, max atom move = 1 4.64988e-06 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2909 | 4.2909 | 4.2909 | 0.0 | 97.57 Neigh | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 0.11 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 0.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.01 Other | | 0.07583 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 442136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442136 -9.9751117 -9.9751117 1.635913 -0.64568826 0.434129 5.1192981 -9.9751117 0 442200 -9.9751237 -9.9751237 0.022100772 0.02034726 0.028109685 0.01784537 -9.9751237 0 442300 -9.9751237 -9.9751237 0.051029025 -0.0053077917 0.067518748 0.090876119 -9.9751237 0 442400 -9.9751238 -9.9751238 0.0042306788 0.00047467318 0.0052526104 0.0069647529 -9.9751238 0 442500 -9.9751238 -9.9751238 -0.010679661 -0.010179762 -0.0098964364 -0.011962786 -9.9751238 0 442600 -9.9751238 -9.9751238 -0.00010050352 0.00057735997 -0.0010806686 0.00020179808 -9.9751238 0 442700 -9.9751238 -9.9751238 -0.00013897989 -0.00024351981 -0.0002172976 4.3877742e-05 -9.9751238 0 442800 -9.9751238 -9.9751238 4.2643909e-05 7.5325114e-05 7.1322193e-05 -1.8715581e-05 -9.9751238 0 442842 -9.9751238 -9.9751238 1.8002865e-09 4.3540154e-08 -2.3748438e-08 -1.4390857e-08 -9.9751238 0 Loop time of 6.54287 on 1 procs for 706 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97511169522 -9.97512375839 -9.97512375839 Force two-norm initial, final = 0.0138904 2.4368e-08 Force max component initial, final = 0.0134571 6.6778e-09 Final line search alpha, max atom move = 0.5 3.3389e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3815 | 6.3815 | 6.3815 | 0.0 | 97.53 Neigh | 0.0039978 | 0.0039978 | 0.0039978 | 0.0 | 0.06 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.59 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.01 Other | | 0.1176 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 442842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442842 -9.9751077 -9.9751077 0.10662957 0.12703391 0.011338133 0.18151667 -9.9751077 0 442900 -9.9751077 -9.9751077 -0.0028977528 0.0037515222 0.0004642725 -0.012909053 -9.9751077 0 443000 -9.9751077 -9.9751077 1.5865672e-05 -7.9433233e-06 -9.5107006e-07 5.6491408e-05 -9.9751077 0 443076 -9.9751077 -9.9751077 1.5575215e-06 2.6132294e-06 2.196573e-06 -1.3723796e-07 -9.9751077 0 Loop time of 2.22648 on 1 procs for 234 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97510773457 -9.9751077479 -9.9751077479 Force two-norm initial, final = 0.000589262 1.15414e-08 Force max component initial, final = 0.000477187 6.8699e-09 Final line search alpha, max atom move = 0.5 3.43495e-09 Iterations, force evaluations = 234 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1659 | 2.1659 | 2.1659 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Other | | 0.04893 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443076 -9.9758471 -9.9758471 -1.5742158 0.45833188 -0.37062888 -4.8103503 -9.9758471 0 443100 -9.9758568 -9.9758568 -0.38683038 -0.84424832 0.034604024 -0.35084684 -9.9758568 0 443200 -9.9758578 -9.9758578 -0.0029860759 -0.0087064618 -0.0042917143 0.0040399483 -9.9758578 0 443300 -9.9758578 -9.9758578 -0.0051892112 -0.0034544087 -0.0077615682 -0.0043516567 -9.9758578 0 443400 -9.9758578 -9.9758578 -0.0012437671 -0.00088605261 0.0025428685 -0.0053881173 -9.9758578 0 443500 -9.9758578 -9.9758578 -0.00073231141 0.00067880718 -0.0022649341 -0.00061080736 -9.9758578 0 443600 -9.9758578 -9.9758578 0.00016211614 0.00023620374 -6.9721213e-05 0.0003198659 -9.9758578 0 443700 -9.9758578 -9.9758578 4.8267662e-07 2.0457167e-06 -1.0687982e-06 4.7111135e-07 -9.9758578 0 443761 -9.9758578 -9.9758578 -4.9888288e-07 -1.0570378e-07 -8.0989871e-07 -5.8104614e-07 -9.9758578 0 Loop time of 6.03705 on 1 procs for 685 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97584705973 -9.97585781992 -9.97585781992 Force two-norm initial, final = 0.0129923 2.63909e-09 Force max component initial, final = 0.0126459 2.129e-09 Final line search alpha, max atom move = 1 2.129e-09 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8469 | 5.8469 | 5.8469 | 0.0 | 96.85 Neigh | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.03 Comm | 0.057724 | 0.057724 | 0.057724 | 0.0 | 0.96 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.01 Other | | 0.1298 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 443761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443761 -9.9773393 -9.9773393 -3.0265342 1.0479284 -0.69284492 -9.4346862 -9.9773393 0 443800 -9.9773767 -9.9773767 0.17807322 -0.1508508 0.043238217 0.64183224 -9.9773767 0 443900 -9.9773809 -9.9773809 -0.41443087 -0.28697726 -0.54088524 -0.4154301 -9.9773809 0 444000 -9.9773822 -9.9773822 0.11389517 0.1228021 0.08871762 0.13016579 -9.9773822 0 444100 -9.9773824 -9.9773824 0.032112477 -0.020042871 0.037084866 0.079295438 -9.9773824 0 444200 -9.9773824 -9.9773824 0.032794864 0.035792909 0.038327009 0.024264672 -9.9773824 0 444300 -9.9773824 -9.9773824 0.0023217528 -0.00021868279 -8.1419224e-05 0.0072653605 -9.9773824 0 444400 -9.9773824 -9.9773824 -0.00011405391 -0.00022481239 -0.00028001004 0.00016266071 -9.9773824 0 444500 -9.9773824 -9.9773824 5.5831302e-06 8.3787704e-06 7.1555868e-06 1.2150333e-06 -9.9773824 0 444600 -9.9773824 -9.9773824 -8.8832888e-09 -8.1298954e-08 -1.9465536e-08 7.4114624e-08 -9.9773824 0 444689 -9.9773824 -9.9773824 1.444499e-12 9.4090155e-12 4.7949615e-12 -9.8704801e-12 -9.9773824 0 Loop time of 8.85252 on 1 procs for 928 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97733933448 -9.97738241052 -9.97738241052 Force two-norm initial, final = 0.0255317 4.12831e-13 Force max component initial, final = 0.0248011 1.04542e-13 Final line search alpha, max atom move = 0.5 5.22709e-14 Iterations, force evaluations = 928 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5567 | 8.5567 | 8.5567 | 0.0 | 96.66 Neigh | 0.0058889 | 0.0058889 | 0.0058889 | 0.0 | 0.07 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 1.14 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.1874 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 444689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444689 -9.9795889 -9.9795889 -4.436314 1.5905176 -0.96147455 -13.937985 -9.9795889 0 444700 -9.9796664 -9.9796664 -0.27392551 -0.50651927 0.016823186 -0.33208044 -9.9796664 0 444800 -9.9796852 -9.9796852 0.041682114 0.020015502 0.14337704 -0.038346195 -9.9796852 0 444900 -9.9796854 -9.9796854 0.01255318 -0.001576987 -0.0013133336 0.04054986 -9.9796854 0 445000 -9.9796855 -9.9796855 0.0047156721 0.01171563 0.0019334741 0.00049791255 -9.9796855 0 445100 -9.9796855 -9.9796855 0.013206651 0.011699629 0.013167838 0.014752487 -9.9796855 0 445200 -9.9796855 -9.9796855 -4.1344116e-05 0.00010580838 0.00016509803 -0.00039493876 -9.9796855 0 445300 -9.9796855 -9.9796855 -5.2849817e-06 -8.4900168e-06 -5.4631747e-06 -1.9017537e-06 -9.9796855 0 445400 -9.9796855 -9.9796855 -2.7867159e-07 -4.735976e-07 -4.6785749e-07 1.0544033e-07 -9.9796855 0 445500 -9.9796855 -9.9796855 3.0337493e-08 6.5431541e-08 6.6120185e-08 -4.0539246e-08 -9.9796855 0 445578 -9.9796855 -9.9796855 -1.5775144e-08 -1.3068343e-08 -1.259833e-08 -2.1658761e-08 -9.9796855 0 Loop time of 9.03437 on 1 procs for 889 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97958886721 -9.97968547139 -9.97968547139 Force two-norm initial, final = 0.0377252 7.66472e-11 Force max component initial, final = 0.0366339 5.6927e-11 Final line search alpha, max atom move = 1 5.6927e-11 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7043 | 8.7043 | 8.7043 | 0.0 | 96.35 Neigh | 0.0070477 | 0.0070477 | 0.0070477 | 0.0 | 0.08 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 1.26 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.2078 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 445578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445578 -9.9826068 -9.9826068 -5.8318655 1.9758968 -1.2638653 -18.207628 -9.9826068 0 445600 -9.9827546 -9.9827546 0.149668 0.62060243 -0.080164423 -0.091433999 -9.9827546 0 445700 -9.9827729 -9.9827729 0.071021166 0.43619434 -0.55084247 0.32771163 -9.9827729 0 445800 -9.9827746 -9.9827746 -0.1087606 0.021743574 -0.075629538 -0.27239584 -9.9827746 0 445900 -9.9827753 -9.9827753 0.16912772 0.17655712 0.082411591 0.24841445 -9.9827753 0 446000 -9.9827758 -9.9827758 -0.047732682 -0.037261398 -0.061226482 -0.044710164 -9.9827758 0 446100 -9.9827759 -9.9827759 -0.0018183044 -0.0047464704 -0.0086210558 0.0079126131 -9.9827759 0 446200 -9.9827759 -9.9827759 0.011787209 -0.00042489082 0.013223912 0.022562606 -9.9827759 0 446300 -9.9827759 -9.9827759 0.00043400683 -0.0019486957 0.0025376155 0.00071310065 -9.9827759 0 446400 -9.9827759 -9.9827759 0.00036247983 -0.0018256906 -0.00040539054 0.0033185207 -9.9827759 0 446500 -9.9827759 -9.9827759 0.00022334444 0.0010941584 -0.0013540839 0.00092995881 -9.9827759 0 446600 -9.9827759 -9.9827759 0.00045192836 0.00083396065 0.00014676741 0.00037505701 -9.9827759 0 446631 -9.9827759 -9.9827759 -0.0001448391 -0.00013356567 -0.00015525991 -0.00014569173 -9.9827759 0 Loop time of 9.67285 on 1 procs for 1053 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98260684987 -9.98277585937 -9.98277585937 Force two-norm initial, final = 0.0492617 1.04277e-06 Force max component initial, final = 0.0478461 4.07894e-07 Final line search alpha, max atom move = 1 4.07894e-07 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3883 | 9.3883 | 9.3883 | 0.0 | 97.06 Neigh | 0.0067058 | 0.0067058 | 0.0067058 | 0.0 | 0.07 Comm | 0.064393 | 0.064393 | 0.064393 | 0.0 | 0.67 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.212 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 446631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446631 -9.9863917 -9.9863917 -7.4106263 2.1529015 -1.8271502 -22.55763 -9.9863917 0 446700 -9.9866493 -9.9866493 -0.31643802 1.2122103 -0.96021601 -1.2013084 -9.9866493 0 446800 -9.986652 -9.986652 -0.17961043 -0.099140249 -0.13047705 -0.309214 -9.986652 0 446900 -9.9866521 -9.9866521 -0.017144286 -0.035995633 -0.0063586344 -0.0090785898 -9.9866521 0 447000 -9.9866521 -9.9866521 0.0011786705 0.00091203965 0.0015004597 0.0011235122 -9.9866521 0 447100 -9.9866521 -9.9866521 -2.3938586e-05 0.00032861127 0.00024851399 -0.00064894102 -9.9866521 0 447200 -9.9866521 -9.9866521 2.8365948e-05 8.1089122e-06 1.1720751e-05 6.5268182e-05 -9.9866521 0 447286 -9.9866521 -9.9866521 2.565441e-06 -1.8382103e-06 -5.2101953e-06 1.4744729e-05 -9.9866521 0 Loop time of 6.94374 on 1 procs for 655 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9863917052 -9.98665212106 -9.98665212106 Force two-norm initial, final = 0.060974 4.2085e-08 Force max component initial, final = 0.0592612 3.87363e-08 Final line search alpha, max atom move = 1 3.87363e-08 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7576 | 6.7576 | 6.7576 | 0.0 | 97.32 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 0.30 Comm | 0.046957 | 0.046957 | 0.046957 | 0.0 | 0.68 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.01 Other | | 0.1172 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 447286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447286 -9.9909165 -9.9909165 -8.5051479 2.425479 -1.9460854 -25.994837 -9.9909165 0 447300 -9.9912127 -9.9912127 -6.2619336 -2.5213195 -2.638578 -13.625903 -9.9912127 0 447400 -9.9912656 -9.9912656 0.40928812 0.82046967 0.14146364 0.26593104 -9.9912656 0 447500 -9.9912684 -9.9912684 0.16874173 0.24802694 -0.03428368 0.29248194 -9.9912684 0 447600 -9.9912702 -9.9912702 0.15996839 0.39691854 -0.098333798 0.18132045 -9.9912702 0 447700 -9.991274 -9.991274 -0.1531558 -0.20747097 -0.075998116 -0.1759983 -9.991274 0 447800 -9.9912741 -9.9912741 0.00014680642 -0.0036937924 0.0012938909 0.0028403208 -9.9912741 0 447900 -9.9912741 -9.9912741 -0.0020105061 0.0025133793 -0.0016536543 -0.0068912432 -9.9912741 0 447992 -9.9912741 -9.9912741 -1.3350431e-06 2.4352734e-05 -1.9550383e-05 -8.8074796e-06 -9.9912741 0 Loop time of 6.05669 on 1 procs for 706 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99091650861 -9.99127409173 -9.99127409173 Force two-norm initial, final = 0.0702378 5.96549e-07 Force max component initial, final = 0.0682681 1.22354e-07 Final line search alpha, max atom move = 0.5 6.11772e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8399 | 5.8399 | 5.8399 | 0.0 | 96.42 Neigh | 0.031689 | 0.031689 | 0.031689 | 0.0 | 0.52 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 0.58 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Other | | 0.149 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447992 -9.9960853 -9.9960853 -9.4911763 2.5797423 -2.268225 -28.785046 -9.9960853 0 448000 -9.9963926 -9.9963926 -1.5266351 -10.423319 -6.0810075 11.924422 -9.9963926 0 448100 -9.9965211 -9.9965211 0.67953127 1.1768026 0.72801478 0.13377649 -9.9965211 0 448200 -9.9965285 -9.9965285 -0.084083319 -0.045438761 0.48124296 -0.68805415 -9.9965285 0 448300 -9.9965299 -9.9965299 -0.3277003 -0.46776351 -0.34489374 -0.17044365 -9.9965299 0 448400 -9.9965317 -9.9965317 0.03426237 0.044567559 0.051011994 0.0072075561 -9.9965317 0 448500 -9.9965317 -9.9965317 0.050972556 0.0029751997 0.074902689 0.075039779 -9.9965317 0 448600 -9.9965317 -9.9965317 0.00149051 -0.0027114441 -0.00043687911 0.0076198532 -9.9965317 0 448697 -9.9965317 -9.9965317 -7.6888262e-05 -6.3539423e-05 -0.00042363063 0.00025650526 -9.9965317 0 Loop time of 7.02165 on 1 procs for 705 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99608527478 -9.99653174034 -9.99653174034 Force two-norm initial, final = 0.0777777 1.49688e-06 Force max component initial, final = 0.0755664 1.11171e-06 Final line search alpha, max atom move = 0.5 5.55853e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7341 | 6.7341 | 6.7341 | 0.0 | 95.91 Neigh | 0.075352 | 0.075352 | 0.075352 | 0.0 | 1.07 Comm | 0.045113 | 0.045113 | 0.045113 | 0.0 | 0.64 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.1661 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448697 -10.001685 -10.001685 -9.952069 2.6115649 -2.3882591 -30.079513 -10.001685 0 448700 -10.001723 -10.001723 3.3798441 -10.079189 -0.72247274 20.941194 -10.001723 0 448800 -10.002186 -10.002186 0.021063516 0.033448481 -0.53350696 0.56324903 -10.002186 0 448900 -10.002187 -10.002187 -0.0036937505 -0.030813606 0.002793287 0.016939067 -10.002187 0 449000 -10.002187 -10.002187 -0.0043380238 0.0052882344 -0.018564152 0.00026184586 -10.002187 0 449100 -10.002187 -10.002187 0.012676574 0.023377996 0.0024899074 0.012161817 -10.002187 0 449200 -10.002187 -10.002187 -0.0040155753 -0.0067238007 -0.00065347944 -0.0046694458 -10.002187 0 449300 -10.002187 -10.002187 0.0058148062 0.0039284714 0.0022164335 0.011299514 -10.002187 0 449400 -10.002187 -10.002187 7.2463863e-05 0.00067901558 0.0003552022 -0.00081682619 -10.002187 0 449500 -10.002187 -10.002187 1.6807461e-05 -2.1320888e-05 3.050565e-05 4.1237622e-05 -10.002187 0 449600 -10.002187 -10.002187 1.7537219e-05 3.6697429e-05 -1.1777513e-07 1.6032003e-05 -10.002187 0 449700 -10.002187 -10.002187 -2.7671926e-06 -2.3166751e-06 -3.3433331e-06 -2.6415696e-06 -10.002187 0 449800 -10.002187 -10.002187 7.4776652e-09 1.4214916e-08 1.3993055e-08 -5.7749754e-09 -10.002187 0 449900 -10.002187 -10.002187 8.3775125e-10 8.8283264e-10 4.7599082e-10 1.1544303e-09 -10.002187 0 450000 -10.002187 -10.002187 5.9625824e-11 -4.4822182e-10 -1.5182746e-10 7.7892675e-10 -10.002187 0 450016 -10.002187 -10.002187 -3.8539126e-11 -3.0417541e-11 6.5539386e-12 -9.1753775e-11 -10.002187 0 Loop time of 11.6688 on 1 procs for 1319 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0016849913 -10.0021872001 -10.0021872001 Force two-norm initial, final = 0.0812812 3.21283e-13 Force max component initial, final = 0.0789314 2.40783e-13 Final line search alpha, max atom move = 1 2.40783e-13 Iterations, force evaluations = 1319 2635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 96.60 Neigh | 0.082477 | 0.082477 | 0.082477 | 0.0 | 0.71 Comm | 0.0926 | 0.0926 | 0.0926 | 0.0 | 0.79 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 0.2199 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450016 -10.007328 -10.007328 -9.904507 2.2078487 -2.398208 -29.523162 -10.007328 0 450100 -10.007811 -10.007811 0.35598771 2.0482131 -0.73543299 -0.24481696 -10.007811 0 450200 -10.007815 -10.007815 0.015885251 0.013407577 -0.013103644 0.047351818 -10.007815 0 450300 -10.007815 -10.007815 0.01033262 0.0034709739 0.014534644 0.012992243 -10.007815 0 450400 -10.007815 -10.007815 -0.00059828261 -0.0013765177 -0.0016363234 0.0012179933 -10.007815 0 450500 -10.007815 -10.007815 -0.0022938997 -0.0025896264 -0.0028121627 -0.00147991 -10.007815 0 450600 -10.007815 -10.007815 -0.00067861379 -0.00032119403 -0.00038244605 -0.0013322013 -10.007815 0 450696 -10.007815 -10.007815 1.2218716e-05 0.0001516744 0.00018812802 -0.00030314627 -10.007815 0 Loop time of 6.71677 on 1 procs for 680 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.007328384 -10.0078153576 -10.0078153576 Force two-norm initial, final = 0.0797095 1.05267e-06 Force max component initial, final = 0.0774376 7.95186e-07 Final line search alpha, max atom move = 1 7.95186e-07 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4455 | 6.4455 | 6.4455 | 0.0 | 95.96 Neigh | 0.034607 | 0.034607 | 0.034607 | 0.0 | 0.52 Comm | 0.05265 | 0.05265 | 0.05265 | 0.0 | 0.78 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.1829 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 450696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450696 -10.012371 -10.012371 -8.6760482 1.696275 -2.0925251 -25.631894 -10.012371 0 450700 -10.012538 -10.012538 -2.615851 2.9243072 20.669306 -31.441166 -10.012538 0 450800 -10.012737 -10.012737 0.035349246 0.095736306 0.015440731 -0.0051292989 -10.012737 0 450900 -10.012739 -10.012739 -0.021318005 0.032901048 -0.037899485 -0.058955579 -10.012739 0 451000 -10.012739 -10.012739 0.013920227 0.020578645 0.0075926212 0.013589416 -10.012739 0 451100 -10.012739 -10.012739 0.028252473 0.069629255 0.036165128 -0.021036965 -10.012739 0 451200 -10.012739 -10.012739 1.8619018e-05 -3.6400061e-05 4.1868123e-05 5.0388991e-05 -10.012739 0 451300 -10.012739 -10.012739 7.3546495e-07 2.1295569e-06 -2.4544552e-06 2.5312932e-06 -10.012739 0 451400 -10.012739 -10.012739 5.1417611e-08 5.0836235e-07 4.2062179e-10 -3.5453014e-07 -10.012739 0 451424 -10.012739 -10.012739 1.4357124e-08 2.643236e-08 2.798483e-08 -1.1345818e-08 -10.012739 0 Loop time of 6.44697 on 1 procs for 728 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0123705596 -10.0127386956 -10.0127386956 Force two-norm initial, final = 0.0691754 1.38801e-10 Force max component initial, final = 0.0672027 7.33508e-11 Final line search alpha, max atom move = 1 7.33508e-11 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2466 | 6.2466 | 6.2466 | 0.0 | 96.89 Neigh | 0.027069 | 0.027069 | 0.027069 | 0.0 | 0.42 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 0.59 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.1344 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451424 -10.015915 -10.015915 -5.9671525 1.0061343 -1.3590523 -17.548539 -10.015915 0 451500 -10.01608 -10.01608 -1.2538318 -1.5663547 -1.7336875 -0.46145327 -10.01608 0 451600 -10.016085 -10.016085 -0.1107733 -0.27354238 -0.34366335 0.28488582 -10.016085 0 451700 -10.016086 -10.016086 0.068364132 0.023028099 0.0028079105 0.17925639 -10.016086 0 451800 -10.016086 -10.016086 -0.020372851 -0.035998516 -0.069267596 0.044147557 -10.016086 0 451900 -10.016086 -10.016086 -0.038541316 -0.039090672 -0.037741631 -0.038791644 -10.016086 0 452000 -10.016086 -10.016086 -0.0041250767 -0.00045710873 0.0053641286 -0.01728225 -10.016086 0 452100 -10.016086 -10.016086 0.034206143 0.015026514 0.027666626 0.05992529 -10.016086 0 452200 -10.016086 -10.016086 0.0025011516 0.0038839086 0.003312021 0.00030752527 -10.016086 0 452300 -10.016086 -10.016086 0.00091737983 0.0004847297 0.00047483437 0.0017925754 -10.016086 0 452400 -10.016086 -10.016086 -0.00042082102 -0.0012336732 -0.00047702626 0.00044823642 -10.016086 0 452481 -10.016086 -10.016086 4.7947418e-08 1.608784e-07 7.163474e-08 -8.8670886e-08 -10.016086 0 Loop time of 11.7246 on 1 procs for 1057 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0159146712 -10.0160859614 -10.0160859614 Force two-norm initial, final = 0.0473328 9.84113e-08 Force max component initial, final = 0.0459933 2.49126e-08 Final line search alpha, max atom move = 0.5 1.24563e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 97.39 Neigh | 0.03262 | 0.03262 | 0.03262 | 0.0 | 0.28 Comm | 0.06638 | 0.06638 | 0.06638 | 0.0 | 0.57 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.2059 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 452481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452481 -10.01708 -10.01708 -1.8105377 0.18296517 -0.21550627 -5.399072 -10.01708 0 452500 -10.017095 -10.017095 -1.0611963 -0.94869957 -2.2676593 0.032769855 -10.017095 0 452600 -10.017096 -10.017096 -0.088864671 0.091192039 -0.19358151 -0.16420455 -10.017096 0 452700 -10.017096 -10.017096 0.0045682336 -0.0008750622 0.021720711 -0.0071409477 -10.017096 0 452800 -10.017096 -10.017096 0.009341097 0.0022307927 0.016329285 0.0094632136 -10.017096 0 452900 -10.017096 -10.017096 0.0044798452 0.0033253612 0.0015289581 0.0085852164 -10.017096 0 453000 -10.017096 -10.017096 -0.00035807697 -0.0011351055 -0.0023027037 0.0023635782 -10.017096 0 453100 -10.017096 -10.017096 -0.003691169 -0.0032366498 -0.0039860414 -0.003850816 -10.017096 0 453200 -10.017096 -10.017096 -2.7966637e-06 1.1176534e-05 -2.8549323e-05 8.9827974e-06 -10.017096 0 453205 -10.017096 -10.017096 -1.8467888e-06 1.3911925e-05 -2.9049999e-06 -1.6547292e-05 -10.017096 0 Loop time of 7.201 on 1 procs for 724 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0170803256 -10.01709608 -10.01709608 Force two-norm initial, final = 0.014523 3.23299e-07 Force max component initial, final = 0.0141472 5.84948e-08 Final line search alpha, max atom move = 0.5 2.92474e-08 Iterations, force evaluations = 724 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 96.84 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.03 Comm | 0.063596 | 0.063596 | 0.063596 | 0.0 | 0.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.1611 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 453205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453205 -10.015467 -10.015467 3.1510008 -0.83468933 1.0939224 9.1937692 -10.015467 0 453300 -10.015506 -10.015506 0.089122936 0.21161819 0.52291646 -0.46716584 -10.015506 0 453400 -10.015508 -10.015508 0.21756241 0.18243286 0.25110325 0.21915111 -10.015508 0 453500 -10.015508 -10.015508 0.037837874 -0.03720025 0.020864601 0.12984927 -10.015508 0 453600 -10.015508 -10.015508 -0.0022849438 -0.0011473813 -0.026217176 0.020509726 -10.015508 0 453700 -10.015508 -10.015508 -0.0055684839 -0.0064160302 0.014839516 -0.025128937 -10.015508 0 453800 -10.015508 -10.015508 0.0026737357 0.0023954847 0.00053907279 0.0050866497 -10.015508 0 453900 -10.015508 -10.015508 -0.001551461 -0.0013652999 -0.0014106526 -0.0018784305 -10.015508 0 453911 -10.015508 -10.015508 -3.3121131e-07 -1.6205274e-06 1.9570453e-06 -1.3301519e-06 -10.015508 0 Loop time of 8.35424 on 1 procs for 706 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0154674489 -10.0155083492 -10.0155083492 Force two-norm initial, final = 0.0249117 2.93078e-07 Force max component initial, final = 0.0240889 6.26835e-08 Final line search alpha, max atom move = 0.5 3.13418e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.093 | 8.093 | 8.093 | 0.0 | 96.87 Neigh | 0.0076241 | 0.0076241 | 0.0076241 | 0.0 | 0.09 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 0.62 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.2009 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 453911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453911 -10.011529 -10.011529 7.4957883 -1.7051182 2.3379625 21.854521 -10.011529 0 454000 -10.011758 -10.011758 0.018769216 0.02273383 0.035734315 -0.0021604961 -10.011758 0 454100 -10.01176 -10.01176 -0.024103033 0.18536822 -0.012188415 -0.2454889 -10.01176 0 454200 -10.01176 -10.01176 -0.004309628 -0.0062801927 -0.0016053255 -0.0050433658 -10.01176 0 454300 -10.01176 -10.01176 -0.00085943869 -0.0030868669 0.00068027171 -0.00017172088 -10.01176 0 454400 -10.01176 -10.01176 -0.00056798789 -0.00010942231 0.00015339352 -0.0017479349 -10.01176 0 454500 -10.01176 -10.01176 -2.8871925e-07 -1.7828234e-07 -7.3570948e-07 4.7834074e-08 -10.01176 0 454600 -10.01176 -10.01176 -2.1027934e-07 -5.7989656e-07 4.3127811e-08 -9.406929e-08 -10.01176 0 454617 -10.01176 -10.01176 -3.9828602e-11 6.2033947e-12 -5.0668659e-11 -7.5020542e-11 -10.01176 0 Loop time of 6.33837 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0115292758 -10.0117601224 -10.0117601224 Force two-norm initial, final = 0.0591724 7.89368e-11 Force max component initial, final = 0.057268 1.94091e-11 Final line search alpha, max atom move = 0.5 9.70455e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0967 | 6.0967 | 6.0967 | 0.0 | 96.19 Neigh | 0.056137 | 0.056137 | 0.056137 | 0.0 | 0.89 Comm | 0.05076 | 0.05076 | 0.05076 | 0.0 | 0.80 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.01 Other | | 0.1337 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 454617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454617 -10.006253 -10.006253 10.331419 -2.722644 3.0933592 30.623543 -10.006253 0 454700 -10.00668 -10.00668 0.064277729 -0.31690873 0.44983758 0.059904332 -10.00668 0 454800 -10.006683 -10.006683 0.041548849 -0.057634277 0.14229449 0.039986329 -10.006683 0 454900 -10.006685 -10.006685 -0.26603308 -0.47635719 -0.25075059 -0.070991474 -10.006685 0 455000 -10.006686 -10.006686 -0.10419636 -0.17063472 -0.056877423 -0.085076946 -10.006686 0 455100 -10.006686 -10.006686 -0.010000303 -0.036410316 -0.026355411 0.032764818 -10.006686 0 455200 -10.006686 -10.006686 -0.0073617448 0.013834258 -0.00010102513 -0.035818467 -10.006686 0 455300 -10.006686 -10.006686 0.0084008424 0.0042901048 0.0067634919 0.01414893 -10.006686 0 455400 -10.006686 -10.006686 0.0068002755 -0.0099368563 -0.002684999 0.033022682 -10.006686 0 455500 -10.006686 -10.006686 0.00068173076 -0.00062732048 0.0020373044 0.00063520835 -10.006686 0 455600 -10.006686 -10.006686 -0.00061487429 -0.00040999522 -0.00078010218 -0.00065452549 -10.006686 0 455612 -10.006686 -10.006686 -0.00021767112 0.0013901379 -0.0015507466 -0.00049240474 -10.006686 0 Loop time of 10.281 on 1 procs for 995 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.006252508 -10.0066863094 -10.0066863094 Force two-norm initial, final = 0.0829325 5.65319e-06 Force max component initial, final = 0.0802674 4.06585e-06 Final line search alpha, max atom move = 1 4.06585e-06 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9283 | 9.9283 | 9.9283 | 0.0 | 96.57 Neigh | 0.028679 | 0.028679 | 0.028679 | 0.0 | 0.28 Comm | 0.08051 | 0.08051 | 0.08051 | 0.0 | 0.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.2421 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455612 -10.000582 -10.000582 11.440693 -3.3067194 3.1918517 34.436947 -10.000582 0 455700 -10.001115 -10.001115 -0.10519832 -0.96124581 -0.53380185 1.1794527 -10.001115 0 455800 -10.001117 -10.001117 0.020378309 -0.045856165 0.054104559 0.052886534 -10.001117 0 455900 -10.001117 -10.001117 0.0072784089 0.012851327 0.0046985318 0.0042853679 -10.001117 0 456000 -10.001117 -10.001117 0.0018987354 2.8584036e-05 0.0041904146 0.0014772077 -10.001117 0 456100 -10.001117 -10.001117 4.8692321e-05 -4.0282071e-05 0.00015007869 3.628034e-05 -10.001117 0 456200 -10.001117 -10.001117 1.7535356e-06 -8.6358672e-08 3.4277837e-06 1.9191819e-06 -10.001117 0 456248 -10.001117 -10.001117 1.3883828e-07 3.2539614e-07 -7.1906871e-08 1.6302556e-07 -10.001117 0 Loop time of 6.67666 on 1 procs for 636 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0005822826 -10.0011170138 -10.0011170138 Force two-norm initial, final = 0.0932489 1.01811e-09 Force max component initial, final = 0.0902956 8.53677e-10 Final line search alpha, max atom move = 1 8.53677e-10 Iterations, force evaluations = 636 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4861 | 6.4861 | 6.4861 | 0.0 | 97.15 Neigh | 0.019486 | 0.019486 | 0.019486 | 0.0 | 0.29 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 0.49 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Other | | 0.1371 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 456248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456248 -9.9979459 -9.9979459 6.2272174 1.4674208 -1.0934414 18.307673 -9.9979459 0 456300 -9.9980976 -9.9980976 -0.0053213104 0.91681535 0.32996513 -1.2627444 -9.9980976 0 456400 -9.9981001 -9.9981001 -0.097511756 -0.14326618 -0.12195284 -0.027316247 -9.9981001 0 456500 -9.9981005 -9.9981005 0.018916084 -0.063604255 -0.0055452745 0.12589778 -9.9981005 0 456600 -9.9981008 -9.9981008 -0.060080084 -0.10664195 -0.10616362 0.032565319 -9.9981008 0 456700 -9.998101 -9.998101 0.020541978 0.065244076 -0.016943247 0.013325107 -9.998101 0 456800 -9.998101 -9.998101 0.017069677 0.0018235362 0.02598969 0.023395804 -9.998101 0 456900 -9.998101 -9.998101 0.0045069273 0.001133503 -0.00018765251 0.012574931 -9.998101 0 457000 -9.998101 -9.998101 -0.00022672797 -0.00023573547 -0.00011042513 -0.00033402331 -9.998101 0 457100 -9.998101 -9.998101 -9.8566495e-06 0.00017190358 -0.00015887349 -4.2600046e-05 -9.998101 0 457154 -9.998101 -9.998101 2.4718143e-06 -1.8269462e-05 5.1539654e-06 2.0530939e-05 -9.998101 0 Loop time of 9.04914 on 1 procs for 906 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99794593218 -9.99810104757 -9.99810104757 Force two-norm initial, final = 0.0493734 8.27228e-08 Force max component initial, final = 0.0480236 5.38543e-08 Final line search alpha, max atom move = 1 5.38543e-08 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7023 | 8.7023 | 8.7023 | 0.0 | 96.17 Neigh | 0.04228 | 0.04228 | 0.04228 | 0.0 | 0.47 Comm | 0.061778 | 0.061778 | 0.061778 | 0.0 | 0.68 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.01 Other | | 0.2414 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 457154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457154 -9.9919635 -9.9919635 11.901488 -2.8540912 2.5241556 36.034401 -9.9919635 0 457200 -9.9924989 -9.9924989 0.41264751 -1.3732057 3.0464573 -0.43530905 -9.9924989 0 457300 -9.9925224 -9.9925224 -0.4651281 -0.5512325 -0.45493939 -0.38921241 -9.9925224 0 457400 -9.9925236 -9.9925236 0.075993593 0.23259102 -0.061887524 0.057277282 -9.9925236 0 457500 -9.9925245 -9.9925245 -0.23306483 -0.25939068 -0.30436975 -0.13543407 -9.9925245 0 457600 -9.992525 -9.992525 -0.051191419 -0.05101676 -0.095206987 -0.0073505109 -9.992525 0 457700 -9.992525 -9.992525 -0.0026727778 0.0032705733 -0.0096915336 -0.0015973732 -9.992525 0 457799 -9.992525 -9.992525 -0.00077479875 -0.0011874991 -0.00090202912 -0.00023486805 -9.992525 0 Loop time of 6.55942 on 1 procs for 645 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99196352013 -9.99252498278 -9.99252498278 Force two-norm initial, final = 0.0972234 4.29743e-06 Force max component initial, final = 0.0945455 3.1174e-06 Final line search alpha, max atom move = 1 3.1174e-06 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3568 | 6.3568 | 6.3568 | 0.0 | 96.91 Neigh | 0.041452 | 0.041452 | 0.041452 | 0.0 | 0.63 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 0.85 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.1046 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 457799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457799 -9.987058 -9.987058 10.766283 -2.9574548 2.3770367 32.879268 -9.987058 0 457800 -9.9870824 -9.9870824 -6.4441452 -8.6621927 -6.9624113 -3.7078318 -9.9870824 0 457900 -9.9875181 -9.9875181 0.48109695 0.21998883 2.0177747 -0.79447268 -9.9875181 0 458000 -9.9875229 -9.9875229 -0.0026563157 -0.0061770315 0.01547199 -0.017263905 -9.9875229 0 458100 -9.9875229 -9.9875229 -0.00037512319 -0.0026215853 7.1400592e-05 0.0014248152 -9.9875229 0 458200 -9.9875229 -9.9875229 0.0042667139 0.0064163138 0.0048857368 0.0014980911 -9.9875229 0 458300 -9.9875229 -9.9875229 0.00018016907 0.00031738758 -0.00018447583 0.00040759544 -9.9875229 0 458334 -9.9875229 -9.9875229 1.6507739e-06 -2.4721941e-06 1.4034998e-05 -6.6104818e-06 -9.9875229 0 Loop time of 5.29097 on 1 procs for 535 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98705804273 -9.98752294497 -9.98752294497 Force two-norm initial, final = 0.0887837 5.65429e-08 Force max component initial, final = 0.0863055 3.68543e-08 Final line search alpha, max atom move = 1 3.68543e-08 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0845 | 5.0845 | 5.0845 | 0.0 | 96.10 Neigh | 0.015879 | 0.015879 | 0.015879 | 0.0 | 0.30 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 1.42 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1148 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458334 -9.9828944 -9.9828944 9.0733832 -2.8816084 1.9806354 28.121123 -9.9828944 0 458400 -9.9832334 -9.9832334 -0.09156894 -0.20544671 -0.099062081 0.029801966 -9.9832334 0 458500 -9.9832401 -9.9832401 0.022945973 -0.026287918 0.035509743 0.059616094 -9.9832401 0 458600 -9.9832403 -9.9832403 -0.0064751929 -0.017941915 -0.0024814353 0.00099777181 -9.9832403 0 458700 -9.9832403 -9.9832403 0.0010759038 0.0081527902 0.016514875 -0.021439954 -9.9832403 0 458800 -9.9832403 -9.9832403 9.3908877e-05 7.8486895e-05 0.00014532253 5.7917207e-05 -9.9832403 0 458846 -9.9832403 -9.9832403 0.00021234197 -0.00028898357 0.00023198276 0.00069402672 -9.9832403 0 Loop time of 4.95201 on 1 procs for 512 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98289444521 -9.98324033947 -9.98324033947 Force two-norm initial, final = 0.0760391 2.07254e-06 Force max component initial, final = 0.0738465 1.8225e-06 Final line search alpha, max atom move = 1 1.8225e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8156 | 4.8156 | 4.8156 | 0.0 | 97.25 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 0.37 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.78 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.01 Other | | 0.07841 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 458846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458846 -9.9795 -9.9795 7.4279652 -2.4440122 1.6161924 23.111715 -9.9795 0 458900 -9.9797264 -9.9797264 -0.56512663 -0.58091834 -0.33340535 -0.7810562 -9.9797264 0 459000 -9.9797348 -9.9797348 -0.011610894 0.10494567 -0.13525799 -0.0045203611 -9.9797348 0 459100 -9.9797351 -9.9797351 0.060609353 0.0041997919 0.12437863 0.053249641 -9.9797351 0 459200 -9.9797351 -9.9797351 -4.064685e-05 -9.6064697e-06 -0.00013897163 2.6637546e-05 -9.9797351 0 459300 -9.9797351 -9.9797351 0.0010639504 0.0006107541 0.0017768122 0.00080428501 -9.9797351 0 459360 -9.9797351 -9.9797351 -0.00026723421 -0.00025179576 -0.0002308765 -0.00031903037 -9.9797351 0 Loop time of 5.03568 on 1 procs for 514 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97950003257 -9.97973511131 -9.97973511131 Force two-norm initial, final = 0.0625126 1.35931e-06 Force max component initial, final = 0.0607139 8.38077e-07 Final line search alpha, max atom move = 1 8.38077e-07 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8923 | 4.8923 | 4.8923 | 0.0 | 97.15 Neigh | 0.014568 | 0.014568 | 0.014568 | 0.0 | 0.29 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 0.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.01 Other | | 0.1008 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 459360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459360 -9.9768748 -9.9768748 5.7811455 -1.9256827 1.2399884 18.029131 -9.9768748 0 459400 -9.9770113 -9.9770113 -0.10170638 -0.0072100491 -0.15065984 -0.14724926 -9.9770113 0 459500 -9.977018 -9.977018 0.064966198 -0.025946012 0.059719359 0.16112525 -9.977018 0 459600 -9.9770183 -9.9770183 -0.016481603 -0.042887725 0.0028354545 -0.0093925397 -9.9770183 0 459700 -9.9770183 -9.9770183 -0.0048804525 0.01593374 -0.0055704267 -0.025004671 -9.9770183 0 459800 -9.9770183 -9.9770183 -0.00065133061 -0.0021301521 0.0008636747 -0.00068751443 -9.9770183 0 459900 -9.9770183 -9.9770183 -1.6726883e-05 0.0016553466 -0.0017475059 4.1978631e-05 -9.9770183 0 460000 -9.9770183 -9.9770183 -1.5593382e-06 -0.00078833292 0.00086709593 -8.3441018e-05 -9.9770183 0 460100 -9.9770183 -9.9770183 -0.00023649303 0.00023328297 -0.00083621373 -0.00010654834 -9.9770183 0 460200 -9.9770183 -9.9770183 -0.00014598472 -0.00046334481 -8.3911076e-05 0.00010930172 -9.9770183 0 460300 -9.9770183 -9.9770183 -5.8897018e-05 -1.529092e-05 2.5344229e-05 -0.00018674436 -9.9770183 0 460324 -9.9770183 -9.9770183 -6.9561243e-05 0.00015486454 8.4431969e-05 -0.00044798024 -9.9770183 0 Loop time of 9.9247 on 1 procs for 964 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97687477963 -9.97701832453 -9.97701832453 Force two-norm initial, final = 0.0487552 1.28582e-06 Force max component initial, final = 0.0473766 1.17719e-06 Final line search alpha, max atom move = 1 1.17719e-06 Iterations, force evaluations = 964 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5809 | 9.5809 | 9.5809 | 0.0 | 96.54 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.14 Comm | 0.080106 | 0.080106 | 0.080106 | 0.0 | 0.81 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.01 Other | | 0.2483 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 460324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460324 -9.9750134 -9.9750134 4.1171913 -1.3983546 0.87562973 12.874299 -9.9750134 0 460400 -9.9750858 -9.9750858 0.062023451 0.11689637 0.072472809 -0.0032988279 -9.9750858 0 460500 -9.9750863 -9.9750863 0.069818598 0.1635479 0.05129448 -0.0053865861 -9.9750863 0 460600 -9.9750865 -9.9750865 0.061231817 0.080521406 0.052164516 0.051009529 -9.9750865 0 460700 -9.9750869 -9.9750869 0.0075740344 0.0047871499 0.0081601305 0.0097748229 -9.9750869 0 460800 -9.9750869 -9.9750869 0.0033423485 0.00075950259 0.0051556797 0.0041118632 -9.9750869 0 460900 -9.9750869 -9.9750869 0.003050258 0.0029156403 0.0019315932 0.0043035405 -9.9750869 0 461000 -9.9750869 -9.9750869 0.00063717828 0.00088823123 0.00028491071 0.00073839291 -9.9750869 0 461048 -9.9750869 -9.9750869 5.2025694e-05 5.4014336e-05 4.6352914e-05 5.5709831e-05 -9.9750869 0 Loop time of 8.15038 on 1 procs for 724 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97501342583 -9.97508691462 -9.97508691462 Force two-norm initial, final = 0.0348118 2.87737e-07 Force max component initial, final = 0.0338391 1.46429e-07 Final line search alpha, max atom move = 1 1.46429e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9021 | 7.9021 | 7.9021 | 0.0 | 96.95 Neigh | 0.0073571 | 0.0073571 | 0.0073571 | 0.0 | 0.09 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.2005 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 461048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461048 -9.9739039 -9.9739039 2.3967428 -0.92641998 0.49983387 7.6168146 -9.9739039 0 461100 -9.9739291 -9.9739291 0.31267464 0.65549412 0.32708798 -0.044558163 -9.9739291 0 461200 -9.9739302 -9.9739302 -0.084606748 -0.082662625 -0.014642891 -0.15651473 -9.9739302 0 461300 -9.9739302 -9.9739302 -0.0018159156 -0.0043867018 -0.013086905 0.01202586 -9.9739302 0 461400 -9.9739302 -9.9739302 -0.0007960396 -0.02080764 -0.00082768 0.019247201 -9.9739302 0 461500 -9.9739302 -9.9739302 -0.0001404031 -0.00084100893 -0.0026404948 0.0030602944 -9.9739302 0 461600 -9.9739302 -9.9739302 -0.00041752996 -0.00079535656 -0.0012446191 0.00078738576 -9.9739302 0 461700 -9.9739302 -9.9739302 -0.00095786349 -0.0016885341 -0.0012231731 3.8116715e-05 -9.9739302 0 461774 -9.9739302 -9.9739302 -3.1658812e-08 2.0281515e-06 1.0212163e-06 -3.1443442e-06 -9.9739302 0 Loop time of 7.80923 on 1 procs for 726 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97390386332 -9.97393024286 -9.97393024286 Force two-norm initial, final = 0.0206272 4.11204e-08 Force max component initial, final = 0.0200238 9.46427e-09 Final line search alpha, max atom move = 0.5 4.73213e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6066 | 7.6066 | 7.6066 | 0.0 | 97.41 Neigh | 0.0076811 | 0.0076811 | 0.0076811 | 0.0 | 0.10 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 0.51 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.1535 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 461774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461774 -9.9735363 -9.9735363 0.91702635 -0.13355279 0.24967402 2.6349578 -9.9735363 0 461800 -9.9735392 -9.9735392 0.086353857 -0.1249217 0.0029081352 0.38107514 -9.9735392 0 461900 -9.9735394 -9.9735394 -0.0035085147 -0.005376436 -0.0093052306 0.0041561224 -9.9735394 0 462000 -9.9735394 -9.9735394 0.0009844655 0.001693367 0.0016150038 -0.00035497433 -9.9735394 0 462100 -9.9735394 -9.9735394 -0.00052400187 -0.0013200208 -0.00073712932 0.00048514455 -9.9735394 0 462200 -9.9735394 -9.9735394 -1.3598506e-05 -1.7825722e-05 -1.918422e-05 -3.7855763e-06 -9.9735394 0 462300 -9.9735394 -9.9735394 -4.9224576e-06 3.3906411e-07 1.2555471e-07 -1.5231992e-05 -9.9735394 0 462400 -9.9735394 -9.9735394 6.2883046e-07 1.0480181e-06 1.0825805e-06 -2.4410727e-07 -9.9735394 0 462489 -9.9735394 -9.9735394 9.549972e-11 1.1385195e-11 8.0453989e-12 2.6706856e-10 -9.9735394 0 Loop time of 7.15046 on 1 procs for 715 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9735362614 -9.97353942839 -9.97353942839 Force two-norm initial, final = 0.00710735 8.76026e-12 Force max component initial, final = 0.00692775 1.87583e-12 Final line search alpha, max atom move = 0.5 9.37913e-13 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9228 | 6.9228 | 6.9228 | 0.0 | 96.82 Neigh | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.03 Comm | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.02 Other | | 0.1726 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 462489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462489 -9.9739038 -9.9739038 -0.70925199 0.31471093 -0.15758266 -2.2848842 -9.9739038 0 462500 -9.9739058 -9.9739058 0.17154759 0.30990372 0.053530838 0.1512082 -9.9739058 0 462600 -9.9739063 -9.9739063 -3.3285037e-05 0.0011984985 0.001054868 -0.0023532216 -9.9739063 0 462700 -9.9739063 -9.9739063 -0.0036988726 -0.0040749828 -0.0028147272 -0.0042069078 -9.9739063 0 462716 -9.9739063 -9.9739063 -0.00013172252 -0.00019342318 -6.3340473e-05 -0.0001384039 -9.9739063 0 Loop time of 1.61748 on 1 procs for 227 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97390380262 -9.9739062923 -9.9739062923 Force two-norm initial, final = 0.00620377 7.41909e-07 Force max component initial, final = 0.00600759 5.08544e-07 Final line search alpha, max atom move = 1 5.08544e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 97.11 Neigh | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.12 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 0.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Other | | 0.03279 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 462716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462716 -9.9750124 -9.9750124 -2.3311689 0.75125628 -0.50644098 -7.238322 -9.9750124 0 462800 -9.9750367 -9.9750367 0.00064775212 0.013147694 -0.0014637766 -0.009740661 -9.9750367 0 462900 -9.9750368 -9.9750368 0.0408165 0.053839121 0.043816303 0.024794074 -9.9750368 0 463000 -9.9750368 -9.9750368 0.0032035237 0.0028123799 -0.0040754046 0.010873596 -9.9750368 0 463100 -9.9750369 -9.9750369 0.0016194888 -0.00017023994 0.0038446094 0.001184097 -9.9750369 0 463200 -9.9750369 -9.9750369 0.00023040644 -0.00081743469 0.00064860319 0.00086005082 -9.9750369 0 463275 -9.9750369 -9.9750369 1.2449592e-05 1.3803613e-05 2.5480877e-05 -1.9357144e-06 -9.9750369 0 Loop time of 5.53463 on 1 procs for 559 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97501242715 -9.97503685121 -9.97503685121 Force two-norm initial, final = 0.0195555 1.13485e-07 Force max component initial, final = 0.0190309 6.69875e-08 Final line search alpha, max atom move = 0.5 3.34938e-08 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3644 | 5.3644 | 5.3644 | 0.0 | 96.92 Neigh | 0.0055077 | 0.0055077 | 0.0055077 | 0.0 | 0.10 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 0.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.1325 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 463275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463275 -9.9768699 -9.9768699 -3.7231964 1.3127011 -0.7492116 -11.733079 -9.9768699 0 463300 -9.9769308 -9.9769308 -0.038285743 -0.088917502 -0.26227157 0.23633184 -9.9769308 0 463400 -9.9769349 -9.9769349 -0.22058545 -0.37650458 0.10491183 -0.39016359 -9.9769349 0 463500 -9.9769361 -9.9769361 -0.13642256 -0.23691658 -0.19984192 0.027490812 -9.9769361 0 463600 -9.9769366 -9.9769366 -0.031487478 0.014657775 0.078971972 -0.18809218 -9.9769366 0 463700 -9.9769371 -9.9769371 -0.0057624987 0.0011445808 -0.01038398 -0.0080480972 -9.9769371 0 463800 -9.9769371 -9.9769371 -0.0022624511 -0.0043282471 -0.0015565701 -0.00090253626 -9.9769371 0 463900 -9.9769371 -9.9769371 -0.00037164816 -0.00012064892 -0.00032911775 -0.00066517781 -9.9769371 0 463986 -9.9769371 -9.9769371 3.1225972e-07 -2.5481592e-05 1.8906065e-06 2.4527765e-05 -9.9769371 0 Loop time of 6.93698 on 1 procs for 711 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97686988934 -9.97693705555 -9.97693705555 Force two-norm initial, final = 0.031735 1.33116e-07 Force max component initial, final = 0.0308452 6.69761e-08 Final line search alpha, max atom move = 0.5 3.3488e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7208 | 6.7208 | 6.7208 | 0.0 | 96.88 Neigh | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.64 Comm | 0.050762 | 0.050762 | 0.050762 | 0.0 | 0.73 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 Other | | 0.1199 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 463986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463986 -9.9794864 -9.9794864 -5.1089657 1.7272621 -0.98553009 -16.068629 -9.9794864 0 464000 -9.9795969 -9.9795969 1.8184625 3.5626993 1.2435185 0.64916979 -9.9795969 0 464100 -9.9796172 -9.9796172 0.064247443 0.048089054 0.26924207 -0.12458879 -9.9796172 0 464200 -9.9796172 -9.9796172 0.0075547849 -0.0020883859 0.014726252 0.010026488 -9.9796172 0 464300 -9.9796173 -9.9796173 -0.00015858726 -0.017837287 0.0020269911 0.015334534 -9.9796173 0 464400 -9.9796173 -9.9796173 2.4258746e-05 -4.6457705e-05 -2.5395299e-05 0.00014462924 -9.9796173 0 464500 -9.9796173 -9.9796173 3.6617529e-05 0.00010268726 3.350802e-05 -2.6342693e-05 -9.9796173 0 464600 -9.9796173 -9.9796173 -6.5590768e-08 -9.2730288e-08 -4.0893619e-08 -6.3148396e-08 -9.9796173 0 464676 -9.9796173 -9.9796173 -1.1838272e-10 -4.9661672e-10 -2.5647403e-10 3.9794259e-10 -9.9796173 0 Loop time of 7.20767 on 1 procs for 690 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97948639231 -9.97961727303 -9.97961727303 Force two-norm initial, final = 0.0434497 3.80873e-12 Force max component initial, final = 0.0422357 1.30499e-12 Final line search alpha, max atom move = 1 1.30499e-12 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9937 | 6.9937 | 6.9937 | 0.0 | 97.03 Neigh | 0.013869 | 0.013869 | 0.013869 | 0.0 | 0.19 Comm | 0.051437 | 0.051437 | 0.051437 | 0.0 | 0.71 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.02 Other | | 0.1472 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 464676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464676 -9.9828727 -9.9828727 -6.5415452 2.0048824 -1.2984949 -20.331023 -9.9828727 0 464700 -9.9830602 -9.9830602 0.35882398 0.164971 0.45115474 0.46034622 -9.9830602 0 464800 -9.9830841 -9.9830841 0.14209366 -0.04877983 -0.042343478 0.51740429 -9.9830841 0 464900 -9.9830847 -9.9830847 0.089886668 0.097077545 0.012893788 0.15968867 -9.9830847 0 465000 -9.983085 -9.983085 0.039983673 0.01632681 0.085182339 0.018441871 -9.983085 0 465100 -9.983085 -9.983085 -0.0025976375 -0.008384335 -0.0074514846 0.008042907 -9.983085 0 465200 -9.983085 -9.983085 -0.00029189817 -0.00018294597 -0.00011978324 -0.00057296529 -9.983085 0 465202 -9.983085 -9.983085 -2.2276021e-05 -0.00010572823 -0.00013831909 0.00017721926 -9.983085 0 Loop time of 4.67818 on 1 procs for 526 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98287269109 -9.9830850251 -9.9830850251 Force two-norm initial, final = 0.0549328 8.42167e-07 Force max component initial, final = 0.0534263 4.65705e-07 Final line search alpha, max atom move = 1 4.65705e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4848 | 4.4848 | 4.4848 | 0.0 | 95.87 Neigh | 0.051779 | 0.051779 | 0.051779 | 0.0 | 1.11 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 0.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.02 Other | | 0.09476 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 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 : 465202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465202 -9.9870221 -9.9870221 -8.0166926 2.2682773 -1.7980548 -24.5203 -9.9870221 0 465300 -9.9873325 -9.9873325 0.032524375 0.0034253749 0.051824024 0.042323726 -9.9873325 0 465400 -9.9873328 -9.9873328 -0.00032147965 0.0064399943 0.0032912402 -0.010695674 -9.9873328 0 465500 -9.9873328 -9.9873328 0.0070112865 0.0019639835 -0.0076659144 0.02673579 -9.9873328 0 465600 -9.9873328 -9.9873328 -9.6495033e-05 0.00061135916 -0.00082449404 -7.6350223e-05 -9.9873328 0 465700 -9.9873328 -9.9873328 -4.8232137e-05 -0.00048986521 0.00028388472 6.1284085e-05 -9.9873328 0 465800 -9.9873328 -9.9873328 -9.2346645e-06 -1.4130623e-05 -4.4606099e-06 -9.1127608e-06 -9.9873328 0 465810 -9.9873328 -9.9873328 -2.3843983e-07 2.0181698e-07 -2.4378325e-07 -6.7335321e-07 -9.9873328 0 Loop time of 6.7523 on 1 procs for 608 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98702214205 -9.98733280216 -9.98733280216 Force two-norm initial, final = 0.0662265 2.60615e-09 Force max component initial, final = 0.0644155 1.76894e-09 Final line search alpha, max atom move = 1 1.76894e-09 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5223 | 6.5223 | 6.5223 | 0.0 | 96.59 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.31 Comm | 0.070363 | 0.070363 | 0.070363 | 0.0 | 1.04 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.02 Other | | 0.1376 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465810 -9.9918936 -9.9918936 -9.0792923 2.3707597 -1.8777238 -27.730913 -9.9918936 0 465900 -9.9922908 -9.9922908 0.51543464 0.79936678 0.011541534 0.7353956 -9.9922908 0 466000 -9.9923041 -9.9923041 -0.014276634 -0.056740974 -0.06081273 0.074723803 -9.9923041 0 466100 -9.9923043 -9.9923043 0.010894222 -0.014944309 0.010762033 0.036864941 -9.9923043 0 466200 -9.9923044 -9.9923044 0.028582642 0.022343087 0.079608093 -0.016203254 -9.9923044 0 466300 -9.9923044 -9.9923044 0.018730455 -0.00076329256 0.02926098 0.027693676 -9.9923044 0 466400 -9.9923044 -9.9923044 -0.00059074213 -0.0085759481 0.0031901898 0.0036135319 -9.9923044 0 466500 -9.9923044 -9.9923044 -0.0012429455 -0.0020187253 -0.00065123792 -0.0010588734 -9.9923044 0 466600 -9.9923044 -9.9923044 -2.9503235e-05 -2.5130077e-05 -3.230347e-05 -3.1076157e-05 -9.9923044 0 466634 -9.9923044 -9.9923044 -6.5788004e-06 -5.5642698e-06 -4.7404235e-06 -9.431708e-06 -9.9923044 0 Loop time of 7.5365 on 1 procs for 824 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99189355007 -9.99230439947 -9.99230439947 Force two-norm initial, final = 0.0748438 3.65347e-08 Force max component initial, final = 0.0728232 2.4769e-08 Final line search alpha, max atom move = 1 2.4769e-08 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1727 | 7.1727 | 7.1727 | 0.0 | 95.17 Neigh | 0.072393 | 0.072393 | 0.072393 | 0.0 | 0.96 Comm | 0.062602 | 0.062602 | 0.062602 | 0.0 | 0.83 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.02 Other | | 0.2269 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 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 : 466634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466634 -9.9973627 -9.9973627 -9.8570669 2.5248515 -2.0942756 -30.001777 -9.9973627 0 466700 -9.9978474 -9.9978474 0.58064817 0.63774915 0.67709041 0.42710496 -9.9978474 0 466800 -9.9978516 -9.9978516 -0.14823319 -0.078149304 -0.28713656 -0.079413701 -9.9978516 0 466900 -9.9978536 -9.9978536 -0.038573245 -0.06629781 -0.17666878 0.12724685 -9.9978536 0 467000 -9.9978544 -9.9978544 -0.21755349 -0.22338648 -0.13482245 -0.29445154 -9.9978544 0 467100 -9.9978548 -9.9978548 0.062386123 0.088958015 0.08809613 0.010104225 -9.9978548 0 467200 -9.9978548 -9.9978548 -0.0011088537 0.0069539764 -0.02615163 0.015871092 -9.9978548 0 467300 -9.9978549 -9.9978549 -0.022886666 -0.018359258 -0.00745871 -0.042842029 -9.9978549 0 467400 -9.9978549 -9.9978549 -0.0053635345 -0.0011938654 -0.0088960051 -0.0060007329 -9.9978549 0 467500 -9.9978549 -9.9978549 0.00064589798 0.0011119689 -0.00034405241 0.0011697774 -9.9978549 0 467569 -9.9978549 -9.9978549 -0.00035857093 -0.00047109699 -0.00022701801 -0.00037759777 -9.9978549 0 Loop time of 10.6295 on 1 procs for 935 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99736269013 -9.99785485583 -9.99785485583 Force two-norm initial, final = 0.0809934 1.69409e-06 Force max component initial, final = 0.078754 1.23595e-06 Final line search alpha, max atom move = 1 1.23595e-06 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.194 | 10.194 | 10.194 | 0.0 | 95.91 Neigh | 0.036102 | 0.036102 | 0.036102 | 0.0 | 0.34 Comm | 0.092003 | 0.092003 | 0.092003 | 0.0 | 0.87 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.02 Other | | 0.3049 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 467569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467569 -10.003162 -10.003162 -10.44884 2.1255411 -2.1881209 -31.28394 -10.003162 0 467600 -10.003649 -10.003649 -0.45418096 -0.58620399 -0.11440634 -0.66193257 -10.003649 0 467700 -10.003694 -10.003694 0.0090057072 0.31497043 -0.36770156 0.079748247 -10.003694 0 467800 -10.003695 -10.003695 -0.012983133 -0.01832064 -0.041602989 0.02097423 -10.003695 0 467900 -10.003695 -10.003695 -0.010140291 0.024646554 -0.026967981 -0.028099447 -10.003695 0 468000 -10.003695 -10.003695 0.010942603 0.01639396 0.017911967 -0.0014781195 -10.003695 0 468100 -10.003695 -10.003695 -0.0019004329 -0.0058224329 -0.00557982 0.005700954 -10.003695 0 468200 -10.003695 -10.003695 -0.0080582898 -0.013890937 -0.013608255 0.0033243227 -10.003695 0 468300 -10.003695 -10.003695 0.010868811 0.018391762 -0.00035574578 0.014570417 -10.003695 0 468400 -10.003695 -10.003695 0.0045951224 0.0032725608 0.0011108094 0.0094019971 -10.003695 0 468500 -10.003695 -10.003695 7.785383e-05 0.00010956802 4.984966e-05 7.4143807e-05 -10.003695 0 468547 -10.003695 -10.003695 7.9571766e-05 -0.00022547357 0.00059355209 -0.00012936322 -10.003695 0 Loop time of 9.74277 on 1 procs for 978 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0031616215 -10.0036954915 -10.0036954915 Force two-norm initial, final = 0.0843135 1.75117e-06 Force max component initial, final = 0.0820837 1.55678e-06 Final line search alpha, max atom move = 1 1.55678e-06 Iterations, force evaluations = 978 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3299 | 9.3299 | 9.3299 | 0.0 | 95.76 Neigh | 0.064597 | 0.064597 | 0.064597 | 0.0 | 0.66 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 1.08 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.02 Other | | 0.2409 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 468547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468547 -10.008832 -10.008832 -9.9993205 1.6408333 -2.1869114 -29.451883 -10.008832 0 468600 -10.009302 -10.009302 -0.10067915 -1.9816767 2.2342174 -0.55457817 -10.009302 0 468700 -10.009315 -10.009315 0.07314701 -0.2136796 0.29495985 0.13816079 -10.009315 0 468800 -10.009315 -10.009315 0.081740651 0.10214462 0.37252479 -0.22944746 -10.009315 0 468900 -10.009316 -10.009316 0.012633448 -0.2190401 0.059776258 0.19716419 -10.009316 0 469000 -10.009316 -10.009316 -2.3599176e-05 2.837723e-05 0.00028725579 -0.00038643054 -10.009316 0 469100 -10.009316 -10.009316 -0.00014188679 -0.0003223394 -0.0003490322 0.00024571124 -10.009316 0 469200 -10.009316 -10.009316 -3.1825314e-07 -1.0464539e-05 1.2076807e-05 -2.5670277e-06 -10.009316 0 469253 -10.009316 -10.009316 -3.979952e-09 -1.9889823e-08 7.2007981e-09 7.4916863e-10 -10.009316 0 Loop time of 6.79451 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0088317359 -10.0093156387 -10.0093156387 Force two-norm initial, final = 0.0793729 1.13369e-09 Force max component initial, final = 0.0772419 3.44987e-10 Final line search alpha, max atom move = 0.5 1.72493e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5118 | 6.5118 | 6.5118 | 0.0 | 95.84 Neigh | 0.027116 | 0.027116 | 0.027116 | 0.0 | 0.40 Comm | 0.08242 | 0.08242 | 0.08242 | 0.0 | 1.21 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.03 Other | | 0.171 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 469253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469253 -10.013628 -10.013628 -8.2345487 1.0226413 -1.5989199 -24.127368 -10.013628 0 469300 -10.013933 -10.013933 0.65471965 1.1464329 1.3067631 -0.48903703 -10.013933 0 469400 -10.013944 -10.013944 0.26489426 0.10201591 -0.61540039 1.3080673 -10.013944 0 469500 -10.013949 -10.013949 0.41764414 -0.0001019789 0.504322 0.74871238 -10.013949 0 469600 -10.013952 -10.013952 0.28021725 0.37505839 0.40738428 0.058209067 -10.013952 0 469700 -10.013954 -10.013954 0.0044125271 0.012900366 0.0017638868 -0.0014266714 -10.013954 0 469800 -10.013954 -10.013954 0.00096258587 0.0010863879 -0.0001314332 0.0019328029 -10.013954 0 469900 -10.013954 -10.013954 0.00024420935 0.00045759735 0.000458232 -0.00018320131 -10.013954 0 469979 -10.013954 -10.013954 -7.7884162e-06 -1.9244797e-05 -9.6756538e-06 5.5552022e-06 -10.013954 0 Loop time of 8.56045 on 1 procs for 726 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0136278451 -10.0139539448 -10.0139539448 Force two-norm initial, final = 0.0649691 3.50378e-07 Force max component initial, final = 0.0632513 7.75906e-08 Final line search alpha, max atom move = 0.5 3.87953e-08 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2868 | 8.2868 | 8.2868 | 0.0 | 96.80 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.15 Comm | 0.076778 | 0.076778 | 0.076778 | 0.0 | 0.90 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.03 Other | | 0.1814 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469979 -10.016614 -10.016614 -5.125832 0.17213375 -0.63286975 -14.91676 -10.016614 0 470000 -10.016717 -10.016717 0.7327158 0.68487052 0.92648851 0.58678838 -10.016717 0 470100 -10.016732 -10.016732 0.022675627 -0.25425595 0.52254288 -0.20026005 -10.016732 0 470200 -10.016732 -10.016732 0.042002202 0.050619019 0.060488717 0.014898871 -10.016732 0 470300 -10.016732 -10.016732 0.010319679 0.0071872489 0.019187988 0.0045837984 -10.016732 0 470400 -10.016732 -10.016732 0.038732866 0.029426927 0.045557027 0.041214644 -10.016732 0 470500 -10.016732 -10.016732 -0.0047572349 -0.0030896448 -5.5252999e-05 -0.011126807 -10.016732 0 470593 -10.016732 -10.016732 0.00085477243 0.00055481013 0.00025650807 0.0017529991 -10.016732 0 Loop time of 5.78071 on 1 procs for 614 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0166136065 -10.0167324726 -10.0167324726 Force two-norm initial, final = 0.0400592 4.87772e-06 Force max component initial, final = 0.0390923 4.59431e-06 Final line search alpha, max atom move = 1 4.59431e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5926 | 5.5926 | 5.5926 | 0.0 | 96.75 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 0.52 Comm | 0.043176 | 0.043176 | 0.043176 | 0.0 | 0.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.03 Other | | 0.1129 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470593 -10.017008 -10.017008 -0.5464415 -0.78662765 0.62269499 -1.4753919 -10.017008 0 470600 -10.017009 -10.017009 -0.13697756 -0.15471873 -0.14915972 -0.10705422 -10.017009 0 470700 -10.017009 -10.017009 0.059971906 -0.00085515045 0.11599189 0.064778979 -10.017009 0 470800 -10.017009 -10.017009 0.0027112475 0.0029524239 0.0027077701 0.0024735485 -10.017009 0 470900 -10.017009 -10.017009 0.00012946103 0.00027946122 -8.3155749e-05 0.00019207761 -10.017009 0 470904 -10.017009 -10.017009 0.00019808551 0.0013019582 -0.00094231341 0.00023461174 -10.017009 0 Loop time of 3.14239 on 1 procs for 311 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017007773 -10.0170089594 -10.0170089594 Force two-norm initial, final = 0.00475673 4.27305e-06 Force max component initial, final = 0.00386581 3.41136e-06 Final line search alpha, max atom move = 1 3.41136e-06 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9998 | 2.9998 | 2.9998 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 0.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.024886 | 0.024886 | 0.024886 | 0.0 | 0.79 Other | | 0.09301 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 470904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470904 -10.014681 -10.014681 4.5097364 -1.578988 2.046729 13.061468 -10.014681 0 471000 -10.01476 -10.01476 -0.36820964 0.28140432 -0.6199417 -0.76609152 -10.01476 0 471100 -10.014763 -10.014763 -0.20099936 -0.2703354 -0.34065946 0.007996787 -10.014763 0 471200 -10.014763 -10.014763 -0.043594353 -0.17928804 -0.00085076861 0.049355753 -10.014763 0 471300 -10.014763 -10.014763 0.12992286 0.10932154 0.14659603 0.133851 -10.014763 0 471400 -10.014763 -10.014763 -0.0010318394 0.031066988 0.014839354 -0.04900186 -10.014763 0 471500 -10.014763 -10.014763 -0.017946219 -0.018719132 -0.020414297 -0.01470523 -10.014763 0 471600 -10.014763 -10.014763 0.0016869389 -0.007191507 -0.0015965484 0.013848872 -10.014763 0 471700 -10.014763 -10.014763 -0.00082515333 -0.0026410429 -0.00054541256 0.00071099552 -10.014763 0 471800 -10.014763 -10.014763 -0.0013506366 -0.00072206181 -0.0020185295 -0.0013113185 -10.014763 0 471900 -10.014763 -10.014763 -0.00056399001 -0.0010562256 -3.1788077e-05 -0.00060395636 -10.014763 0 472000 -10.014763 -10.014763 -0.00064486643 0.00063049397 -0.0010647498 -0.0015003435 -10.014763 0 472100 -10.014763 -10.014763 -4.9707889e-07 -7.2874003e-07 -4.8037447e-07 -2.8212218e-07 -10.014763 0 472200 -10.014763 -10.014763 4.1351606e-08 1.0531311e-08 -3.1898389e-08 1.4542189e-07 -10.014763 0 472300 -10.014763 -10.014763 2.4304409e-08 1.8497699e-08 3.7481703e-08 1.6933826e-08 -10.014763 0 472346 -10.014763 -10.014763 2.9703921e-11 1.4357916e-10 2.2197571e-10 -2.7644312e-10 -10.014763 0 Loop time of 13.7004 on 1 procs for 1442 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0146806069 -10.0147633865 -10.0147633865 Force two-norm initial, final = 0.0356844 1.02373e-12 Force max component initial, final = 0.0342229 7.2429e-13 Final line search alpha, max atom move = 1 7.2429e-13 Iterations, force evaluations = 1442 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.135 | 13.135 | 13.135 | 0.0 | 95.87 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 0.10 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.85 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.0039155 | 0.0039155 | 0.0039155 | 0.0 | 0.03 Other | | 0.4317 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 472346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472346 -10.010324 -10.010324 8.3260227 -2.5396434 3.0584382 24.459273 -10.010324 0 472400 -10.010606 -10.010606 0.168143 0.20296871 0.17423834 0.12722196 -10.010606 0 472500 -10.01061 -10.01061 0.04638246 0.11850341 0.021254805 -0.0006108365 -10.01061 0 472600 -10.01061 -10.01061 0.02391746 -0.041844517 0.012957444 0.10063945 -10.01061 0 472700 -10.01061 -10.01061 0.0046858089 0.0061201817 0.0055441344 0.0023931106 -10.01061 0 472800 -10.010611 -10.010611 -0.0053793132 -0.0039481096 -0.0052853352 -0.006904495 -10.010611 0 472900 -10.010611 -10.010611 1.0050709e-05 4.2217844e-05 2.3236958e-05 -3.5302674e-05 -10.010611 0 473000 -10.010611 -10.010611 1.9195691e-07 -6.1035519e-07 -2.5354048e-07 1.4397664e-06 -10.010611 0 473052 -10.010611 -10.010611 -7.039946e-11 9.6210229e-09 -1.2099007e-08 2.2667861e-09 -10.010611 0 Loop time of 7.00602 on 1 procs for 706 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0103238879 -10.0106105261 -10.0106105261 Force two-norm initial, final = 0.0664983 3.60814e-10 Force max component initial, final = 0.0640969 8.14498e-11 Final line search alpha, max atom move = 0.5 4.07249e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6857 | 6.6857 | 6.6857 | 0.0 | 95.43 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.21 Comm | 0.084641 | 0.084641 | 0.084641 | 0.0 | 1.21 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.03 Other | | 0.2187 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 473052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473052 -10.004971 -10.004971 10.410248 -3.5282526 3.4322624 31.326734 -10.004971 0 473100 -10.005409 -10.005409 0.18208304 0.23843954 0.093890173 0.21391941 -10.005409 0 473200 -10.005424 -10.005424 -0.040770915 -0.051152147 0.045554638 -0.11671524 -10.005424 0 473300 -10.005424 -10.005424 -0.041251801 -0.10301263 0.03976974 -0.060512513 -10.005424 0 473400 -10.005424 -10.005424 -0.0026623142 0.00016467085 -0.014775006 0.0066233924 -10.005424 0 473500 -10.005424 -10.005424 -0.0038069028 0.000957347 0.003782958 -0.016161013 -10.005424 0 473600 -10.005424 -10.005424 0.0037328903 0.0062861075 0.0077094431 -0.0027968797 -10.005424 0 473700 -10.005424 -10.005424 0.0013097449 0.0012229449 0.00077824877 0.0019280412 -10.005424 0 473800 -10.005424 -10.005424 -0.00012146604 -0.00026710219 -2.852983e-05 -6.8766104e-05 -10.005424 0 473900 -10.005424 -10.005424 -5.1294771e-06 7.0531953e-07 -1.2972153e-05 -3.1215978e-06 -10.005424 0 474000 -10.005424 -10.005424 -3.6824483e-07 -7.8666412e-07 -9.5232313e-07 6.3425275e-07 -10.005424 0 474100 -10.005424 -10.005424 -3.3268074e-09 -1.6924927e-08 5.0692137e-09 1.8752909e-09 -10.005424 0 474110 -10.005424 -10.005424 2.4931174e-09 2.4146099e-09 2.6286663e-09 2.4360761e-09 -10.005424 0 Loop time of 13.8795 on 1 procs for 1058 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0049708242 -10.0054244639 -10.0054244639 Force two-norm initial, final = 0.0851146 1.50783e-11 Force max component initial, final = 0.0821174 6.89257e-12 Final line search alpha, max atom move = 0.5 3.44628e-12 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 96.86 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 0.10 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.98 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.02 Other | | 0.2832 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 474110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474110 -9.9994486 -9.9994486 11.519615 -3.379952 3.5750398 34.363758 -9.9994486 0 474200 -9.9999659 -9.9999659 -0.045611323 -0.32513505 0.00051802807 0.18778306 -9.9999659 0 474300 -9.9999689 -9.9999689 0.056157297 0.063968672 0.041860983 0.062642235 -9.9999689 0 474400 -9.999969 -9.999969 -0.023273322 0.00013901625 -0.028574305 -0.041384678 -9.999969 0 474500 -9.999969 -9.999969 0.010527237 0.0044969969 0.0050942978 0.021990416 -9.999969 0 474600 -9.999969 -9.999969 0.00033970188 0.00085960678 0.0002749032 -0.00011540433 -9.999969 0 474700 -9.999969 -9.999969 0.00015216901 -0.00023092186 0.00073339551 -4.5966636e-05 -9.999969 0 474800 -9.999969 -9.999969 4.0356129e-06 3.0516835e-06 -9.112285e-07 9.9663836e-06 -9.999969 0 474816 -9.999969 -9.999969 -3.6444771e-09 1.582332e-06 -1.6820609e-06 8.8795546e-08 -9.999969 0 Loop time of 9.15108 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99944857203 -9.99996902179 -9.99996902179 Force two-norm initial, final = 0.0931092 2.15978e-08 Force max component initial, final = 0.0901114 4.61398e-09 Final line search alpha, max atom move = 0.5 2.30699e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7729 | 8.7729 | 8.7729 | 0.0 | 95.87 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 0.20 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.45 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.02 Other | | 0.2248 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474816 -9.9942888 -9.9942888 10.89418 -3.6055636 3.3130459 32.975059 -9.9942888 0 474900 -9.9947618 -9.9947618 0.1912558 0.57556842 0.20207606 -0.20387707 -9.9947618 0 475000 -9.9947661 -9.9947661 0.049602951 0.18910274 -0.044398237 0.0041043489 -9.9947661 0 475100 -9.9947678 -9.9947678 0.20896962 -0.088363881 0.19308069 0.52219206 -9.9947678 0 475200 -9.9947681 -9.9947681 0.01859171 0.014116609 0.037930046 0.003728474 -9.9947681 0 475300 -9.9947682 -9.9947682 0.0033699243 -0.0026014568 -0.0034665737 0.016177803 -9.9947682 0 475400 -9.9947682 -9.9947682 -0.0034681867 -0.00090681502 -0.0018239066 -0.0076738386 -9.9947682 0 475500 -9.9947682 -9.9947682 0.001097236 0.00079842509 0.00065922121 0.0018340617 -9.9947682 0 475508 -9.9947682 -9.9947682 -0.0016252449 -0.0010445938 -0.0033907019 -0.0004404389 -9.9947682 0 Loop time of 9.06985 on 1 procs for 692 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99428880611 -9.99476817178 -9.99476817178 Force two-norm initial, final = 0.0894419 9.55748e-06 Force max component initial, final = 0.086506 8.89815e-06 Final line search alpha, max atom move = 1 8.89815e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7174 | 8.7174 | 8.7174 | 0.0 | 96.11 Neigh | 0.048301 | 0.048301 | 0.048301 | 0.0 | 0.53 Comm | 0.087892 | 0.087892 | 0.087892 | 0.0 | 0.97 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0098128 | 0.0098128 | 0.0098128 | 0.0 | 0.11 Other | | 0.2063 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 475508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475508 -9.98973 -9.98973 9.8016534 -3.2666504 2.9085379 29.763073 -9.98973 0 475600 -9.9901164 -9.9901164 -0.12929624 0.04162205 -0.28267687 -0.1468339 -9.9901164 0 475700 -9.9901203 -9.9901203 0.0013715023 0.014663696 0.0050431015 -0.015592291 -9.9901203 0 475800 -9.9901203 -9.9901203 -0.002324794 -0.032276315 0.023730905 0.0015710277 -9.9901203 0 475900 -9.9901203 -9.9901203 0.0020988972 -0.00056405698 0.0031071098 0.003753639 -9.9901203 0 475963 -9.9901203 -9.9901203 3.8478823e-05 2.7145566e-05 4.4349222e-05 4.3941682e-05 -9.9901203 0 Loop time of 5.98126 on 1 procs for 455 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98973004373 -9.99012030896 -9.99012030896 Force two-norm initial, final = 0.080713 1.99304e-07 Force max component initial, final = 0.0781113 1.1643e-07 Final line search alpha, max atom move = 1 1.1643e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7095 | 5.7095 | 5.7095 | 0.0 | 95.46 Neigh | 0.028559 | 0.028559 | 0.028559 | 0.0 | 0.48 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 1.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.02 Other | | 0.1822 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475963 -9.9858974 -9.9858974 8.4707257 -2.8327096 2.4608435 25.784043 -9.9858974 0 476000 -9.9861634 -9.9861634 0.16172174 0.12378879 0.27013771 0.091238735 -9.9861634 0 476100 -9.9861821 -9.9861821 0.22072443 0.35374692 -0.09305134 0.40147772 -9.9861821 0 476200 -9.9861835 -9.9861835 0.17609207 0.26684461 0.10192005 0.15951155 -9.9861835 0 476300 -9.9861845 -9.9861845 0.055270398 0.19701911 -0.029474736 -0.0017331839 -9.9861845 0 476400 -9.9861851 -9.9861851 -0.01861635 -0.0054301348 -0.026572592 -0.023846322 -9.9861851 0 476500 -9.9861851 -9.9861851 -0.0046089625 -0.017853619 -0.0058798526 0.0099065843 -9.9861851 0 476600 -9.9861851 -9.9861851 0.0056606824 0.0031867713 0.00098078957 0.012814486 -9.9861851 0 476700 -9.9861851 -9.9861851 0.00046323044 -7.2126943e-05 -0.0018065284 0.0032683466 -9.9861851 0 476800 -9.9861851 -9.9861851 -0.0012236835 -0.0018032446 -0.002268608 0.0004008023 -9.9861851 0 476900 -9.9861851 -9.9861851 -3.4567019e-05 -3.1034653e-05 -2.5118185e-06 -7.0154585e-05 -9.9861851 0 477000 -9.9861851 -9.9861851 2.8823533e-05 6.8203168e-05 5.8563984e-05 -4.0296553e-05 -9.9861851 0 477025 -9.9861851 -9.9861851 9.7729608e-09 1.8405396e-06 -2.3165294e-06 5.0530871e-07 -9.9861851 0 Loop time of 14.1603 on 1 procs for 1062 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98589744823 -9.98618511602 -9.98618511602 Force two-norm initial, final = 0.0698667 1.3244e-08 Force max component initial, final = 0.0676941 6.08369e-09 Final line search alpha, max atom move = 0.5 3.04184e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.563 | 13.563 | 13.563 | 0.0 | 95.78 Neigh | 0.031444 | 0.031444 | 0.031444 | 0.0 | 0.22 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.75 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0076075 | 0.0076075 | 0.0076075 | 0.0 | 0.05 Other | | 0.451 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 477025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477025 -9.9828334 -9.9828334 6.6548329 -2.4390136 1.8613126 20.5422 -9.9828334 0 477100 -9.9830183 -9.9830183 0.063656328 0.041770619 0.099276899 0.049921467 -9.9830183 0 477200 -9.9830203 -9.9830203 0.018500891 -0.0073345059 0.057644155 0.0051930242 -9.9830203 0 477300 -9.9830205 -9.9830205 -0.0050203071 0.061923258 -0.081248011 0.0042638318 -9.9830205 0 477400 -9.9830205 -9.9830205 -0.001549672 -0.011965895 -0.0017499806 0.0090668599 -9.9830205 0 477500 -9.9830205 -9.9830205 0.0021507855 0.00080921532 -0.00096974818 0.0066128895 -9.9830205 0 477600 -9.9830205 -9.9830205 7.6149735e-05 0.00056320913 -0.00014311998 -0.00019163994 -9.9830205 0 477700 -9.9830205 -9.9830205 -8.5695201e-05 -0.00012412606 -3.682007e-05 -9.6139472e-05 -9.9830205 0 477800 -9.9830205 -9.9830205 7.551123e-06 5.9098583e-06 7.1943227e-06 9.5491879e-06 -9.9830205 0 477802 -9.9830205 -9.9830205 -3.6040188e-06 3.113771e-06 -6.9393856e-06 -6.9864419e-06 -9.9830205 0 Loop time of 10.2572 on 1 procs for 777 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98283338215 -9.98302047341 -9.98302047341 Force two-norm initial, final = 0.0557144 3.76005e-08 Force max component initial, final = 0.0539501 1.83483e-08 Final line search alpha, max atom move = 0.5 9.17417e-09 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9349 | 9.9349 | 9.9349 | 0.0 | 96.86 Neigh | 0.0038083 | 0.0038083 | 0.0038083 | 0.0 | 0.04 Comm | 0.082682 | 0.082682 | 0.082682 | 0.0 | 0.81 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.02 Other | | 0.234 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 477802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477802 -9.9805429 -9.9805429 5.0523319 -1.7954863 1.4264175 15.526064 -9.9805429 0 477900 -9.9806487 -9.9806487 0.30609485 0.20252206 0.52275068 0.19301179 -9.9806487 0 478000 -9.9806496 -9.9806496 0.11125826 0.085227284 0.12229861 0.12624888 -9.9806496 0 478100 -9.9806497 -9.9806497 0.073595181 0.110821 0.030596771 0.079367769 -9.9806497 0 478200 -9.9806497 -9.9806497 0.001260154 0.0079900774 -0.00067566008 -0.0035339552 -9.9806497 0 478300 -9.9806497 -9.9806497 0.013081261 0.006872123 -0.01436327 0.04673493 -9.9806497 0 478400 -9.9806497 -9.9806497 -0.0012676354 -0.0016254228 -0.00036718342 -0.0018103 -9.9806497 0 478500 -9.9806497 -9.9806497 0.00012648918 0.0002102828 2.9473038e-05 0.00013971169 -9.9806497 0 478509 -9.9806497 -9.9806497 5.3970715e-07 7.3338315e-07 9.6926127e-08 7.8881217e-07 -9.9806497 0 Loop time of 9.4271 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98054288148 -9.98064974197 -9.98064974197 Force two-norm initial, final = 0.0420858 6.10736e-08 Force max component initial, final = 0.0407873 1.78499e-08 Final line search alpha, max atom move = 0.5 8.92495e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1505 | 9.1505 | 9.1505 | 0.0 | 97.07 Neigh | 0.03006 | 0.03006 | 0.03006 | 0.0 | 0.32 Comm | 0.075429 | 0.075429 | 0.075429 | 0.0 | 0.80 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.02 Other | | 0.1694 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478509 -9.9790218 -9.9790218 3.3637956 -1.0794114 0.92246253 10.248336 -9.9790218 0 478600 -9.9790689 -9.9790689 0.084603874 -0.53678414 -0.052053116 0.84264888 -9.9790689 0 478700 -9.9790695 -9.9790695 0.053253684 0.040868375 0.094834344 0.024058332 -9.9790695 0 478800 -9.9790695 -9.9790695 0.011986606 0.0055327923 0.017338041 0.013088985 -9.9790695 0 478900 -9.9790696 -9.9790696 0.00019699504 0.00049966038 0.00023664174 -0.00014531699 -9.9790696 0 478954 -9.9790696 -9.9790696 -0.00014116167 -5.4549453e-05 0.0003559245 -0.00072486005 -9.9790696 0 Loop time of 5.88126 on 1 procs for 445 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97902176137 -9.97906955102 -9.97906955102 Force two-norm initial, final = 0.0277512 2.22135e-06 Force max component initial, final = 0.0269282 1.90462e-06 Final line search alpha, max atom move = 1 1.90462e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6847 | 5.6847 | 5.6847 | 0.0 | 96.66 Neigh | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.37 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 0.47 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.02 Other | | 0.1461 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 478954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478954 -9.9782685 -9.9782685 1.5750309 -0.74680691 0.43031531 5.0415842 -9.9782685 0 479000 -9.9782798 -9.9782798 0.12455715 0.039799447 0.44733698 -0.11346497 -9.9782798 0 479100 -9.9782803 -9.9782803 0.042603205 0.10098315 -0.01407783 0.040904296 -9.9782803 0 479200 -9.9782803 -9.9782803 0.024008242 -0.0051621818 0.063729571 0.013457338 -9.9782803 0 479300 -9.9782804 -9.9782804 0.013384581 0.020988171 0.0008963152 0.018269257 -9.9782804 0 479400 -9.9782804 -9.9782804 0.00037266378 0.00054809953 0.00086813909 -0.00029824729 -9.9782804 0 479500 -9.9782804 -9.9782804 2.8415376e-06 -1.8879999e-06 5.8066441e-07 9.8319482e-06 -9.9782804 0 479600 -9.9782804 -9.9782804 -6.1815741e-07 -2.8078746e-07 -5.57144e-07 -1.0165408e-06 -9.9782804 0 479661 -9.9782804 -9.9782804 8.9513565e-10 8.0374279e-10 9.2792244e-10 9.5374171e-10 -9.9782804 0 Loop time of 9.31255 on 1 procs for 707 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.978268505 -9.97828036536 -9.97828036536 Force two-norm initial, final = 0.0137224 6.37263e-12 Force max component initial, final = 0.013249 2.50638e-12 Final line search alpha, max atom move = 0.5 1.25319e-12 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9293 | 8.9293 | 8.9293 | 0.0 | 95.89 Neigh | 0.004308 | 0.004308 | 0.004308 | 0.0 | 0.05 Comm | 0.15037 | 0.15037 | 0.15037 | 0.0 | 1.61 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.02 Other | | 0.2268 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 479661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479661 -9.978271 -9.978271 0.09227271 0.1338289 0.0097420202 0.13324721 -9.978271 0 479700 -9.978271 -9.978271 0.0018978947 0.0027611462 -0.0059264484 0.0088589863 -9.978271 0 479800 -9.978271 -9.978271 9.5774414e-05 0.00019459874 -0.00017009166 0.00026281616 -9.978271 0 479847 -9.978271 -9.978271 7.5429585e-06 4.3720512e-06 1.5118966e-05 3.1378585e-06 -9.978271 0 Loop time of 2.42962 on 1 procs for 186 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97827098008 -9.97827098714 -9.97827098714 Force two-norm initial, final = 0.000500495 5.13785e-08 Force max component initial, final = 0.00035172 3.97349e-08 Final line search alpha, max atom move = 0.5 1.98674e-08 Iterations, force evaluations = 186 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3573 | 2.3573 | 2.3573 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 1.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.02 Other | | 0.04499 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 479847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479847 -9.9790321 -9.9790321 -1.5442491 0.56842366 -0.42187504 -4.7792959 -9.9790321 0 479900 -9.9790427 -9.9790427 0.028791727 0.046268718 -0.061919073 0.10202554 -9.9790427 0 480000 -9.9790429 -9.9790429 -0.051632949 -0.069420176 0.014122126 -0.099600797 -9.9790429 0 480100 -9.979043 -9.979043 -0.044279142 -0.11966914 0.016238665 -0.029406947 -9.979043 0 480200 -9.979043 -9.979043 0.040210644 -0.1167464 0.026592486 0.21078585 -9.979043 0 480300 -9.979043 -9.979043 0.00074710775 0.00092173114 0.00087222199 0.00044737014 -9.979043 0 480400 -9.979043 -9.979043 -8.6385765e-06 -5.4268629e-05 4.6697205e-05 -1.8344306e-05 -9.979043 0 480500 -9.979043 -9.979043 -5.2407204e-06 -7.5477164e-06 -1.1137481e-06 -7.0606968e-06 -9.979043 0 480558 -9.979043 -9.979043 6.7193438e-10 -1.3035856e-07 6.4689904e-08 6.7684455e-08 -9.979043 0 Loop time of 9.37401 on 1 procs for 711 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97903210117 -9.97904302285 -9.97904302285 Force two-norm initial, final = 0.0129589 7.14127e-10 Force max component initial, final = 0.0125607 3.42575e-10 Final line search alpha, max atom move = 0.5 1.71287e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0909 | 9.0909 | 9.0909 | 0.0 | 96.98 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.04 Comm | 0.084109 | 0.084109 | 0.084109 | 0.0 | 0.90 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.02 Other | | 0.1935 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 480558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480558 -9.9805583 -9.9805583 -3.1087754 1.0791399 -0.85035099 -9.555115 -9.9805583 0 480600 -9.9805996 -9.9805996 0.52207283 1.9608347 0.80947343 -1.2040897 -9.9805996 0 480700 -9.9806024 -9.9806024 -0.043834516 -0.029130806 -0.052618337 -0.049754405 -9.9806024 0 480800 -9.9806025 -9.9806025 0.024432398 0.040569352 -0.0044323818 0.037160223 -9.9806025 0 480900 -9.9806025 -9.9806025 0.00047668913 0.000361338 0.00070861491 0.00036011449 -9.9806025 0 481000 -9.9806025 -9.9806025 0.00025731233 1.2704163e-05 0.00014935835 0.00060987448 -9.9806025 0 481100 -9.9806025 -9.9806025 -1.5821178e-05 -2.0081069e-05 -1.7384961e-05 -9.9975037e-06 -9.9806025 0 481200 -9.9806025 -9.9806025 3.0540761e-09 9.8618415e-09 1.0631083e-08 -1.1330696e-08 -9.9806025 0 481249 -9.9806025 -9.9806025 1.1834907e-08 2.0649379e-08 1.9734401e-08 -4.8790595e-09 -9.9806025 0 Loop time of 9.23785 on 1 procs for 691 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98055834249 -9.98060248493 -9.98060248493 Force two-norm initial, final = 0.0258883 7.62144e-11 Force max component initial, final = 0.0251104 5.42574e-11 Final line search alpha, max atom move = 1 5.42574e-11 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8553 | 8.8553 | 8.8553 | 0.0 | 95.86 Neigh | 0.023018 | 0.023018 | 0.023018 | 0.0 | 0.25 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 1.27 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Other | | 0.2404 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481249 -9.9828526 -9.9828526 -4.4307212 1.7182758 -1.1041837 -13.906256 -9.9828526 0 481300 -9.9829439 -9.9829439 -0.45576881 -0.61498264 -0.6637557 -0.088568095 -9.9829439 0 481400 -9.9829498 -9.9829498 0.0033248792 -0.027433747 -0.020076283 0.057484667 -9.9829498 0 481500 -9.98295 -9.98295 0.0045139083 0.0024716646 0.0052067378 0.0058633226 -9.98295 0 481600 -9.98295 -9.98295 -0.0013165564 -0.0022426381 -0.00051876637 -0.0011882647 -9.98295 0 481700 -9.98295 -9.98295 3.7100865e-06 5.2219169e-05 -0.00015561579 0.00011452688 -9.98295 0 481800 -9.98295 -9.98295 -5.2282738e-06 -1.3425443e-05 -1.0341219e-05 8.0818408e-06 -9.98295 0 481900 -9.98295 -9.98295 3.5953894e-07 5.9527926e-07 6.6969655e-07 -1.8635898e-07 -9.98295 0 482000 -9.98295 -9.98295 7.117401e-09 2.1829601e-08 -7.5648336e-10 2.7908511e-10 -9.98295 0 482071 -9.98295 -9.98295 3.1429915e-10 -5.3032275e-11 1.6664967e-10 8.2928007e-10 -9.98295 0 Loop time of 10.7631 on 1 procs for 822 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98285263729 -9.98295002446 -9.98295002446 Force two-norm initial, final = 0.0377152 3.0088e-12 Force max component initial, final = 0.03654 2.17902e-12 Final line search alpha, max atom move = 1 2.17902e-12 Iterations, force evaluations = 822 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 95.79 Neigh | 0.023972 | 0.023972 | 0.023972 | 0.0 | 0.22 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 1.19 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.02 Other | | 0.2986 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 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 : 482071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482071 -9.9859196 -9.9859196 -6.047717 2.0972974 -1.7395502 -18.500898 -9.9859196 0 482100 -9.9860761 -9.9860761 0.62869714 1.4647568 -1.3550947 1.7764293 -9.9860761 0 482200 -9.98609 -9.98609 0.15349784 0.87732967 -0.18966159 -0.22717455 -9.98609 0 482300 -9.9860913 -9.9860913 0.037837293 -0.1082275 0.19409614 0.027643244 -9.9860913 0 482400 -9.9860915 -9.9860915 0.035475169 0.079083022 -0.062576162 0.089918647 -9.9860915 0 482500 -9.9860915 -9.9860915 0.0023233121 0.0032498826 0.0040161592 -0.0002961055 -9.9860915 0 482600 -9.9860915 -9.9860915 3.6959103e-05 -0.00026670618 0.00032354415 5.4039344e-05 -9.9860915 0 482700 -9.9860915 -9.9860915 -0.00031844864 -0.00047731526 -0.00083628352 0.00035825285 -9.9860915 0 482777 -9.9860915 -9.9860915 -2.1953423e-07 5.5648787e-06 -5.3729232e-06 -8.5055818e-07 -9.9860915 0 Loop time of 9.4568 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98591955175 -9.98609154771 -9.98609154771 Force two-norm initial, final = 0.0501475 1.74353e-07 Force max component initial, final = 0.048603 2.91589e-08 Final line search alpha, max atom move = 0.5 1.45795e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0737 | 9.0737 | 9.0737 | 0.0 | 95.95 Neigh | 0.015458 | 0.015458 | 0.015458 | 0.0 | 0.16 Comm | 0.11707 | 0.11707 | 0.11707 | 0.0 | 1.24 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.02 Other | | 0.2488 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 482777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482777 -9.9897467 -9.9897467 -7.2770481 2.4151388 -1.9663068 -22.279976 -9.9897467 0 482800 -9.9899816 -9.9899816 -0.22287972 0.078521932 -0.30586005 -0.44130104 -9.9899816 0 482900 -9.9899966 -9.9899966 0.060082688 0.32375092 -0.10367873 -0.039824127 -9.9899966 0 483000 -9.9899998 -9.9899998 0.20402549 0.082649653 0.34413172 0.18529509 -9.9899998 0 483100 -9.9900023 -9.9900023 0.085941277 -0.044140012 0.28785077 0.014113072 -9.9900023 0 483200 -9.9900058 -9.9900058 -0.045307165 0.04803988 -0.17972914 -0.0042322311 -9.9900058 0 483300 -9.9900058 -9.9900058 0.00081152871 -0.0019412923 -0.0011478862 0.0055237646 -9.9900058 0 483400 -9.9900058 -9.9900058 0.00079096042 0.0013519803 0.0012609249 -0.0002400239 -9.9900058 0 483493 -9.9900058 -9.9900058 2.1489229e-07 5.8971599e-06 -6.2166968e-06 9.642137e-07 -9.9900058 0 Loop time of 9.46281 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98974669417 -9.99000582327 -9.99000582327 Force two-norm initial, final = 0.0603517 2.51045e-07 Force max component initial, final = 0.0585149 4.78754e-08 Final line search alpha, max atom move = 0.5 2.39377e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0681 | 9.0681 | 9.0681 | 0.0 | 95.83 Neigh | 0.012501 | 0.012501 | 0.012501 | 0.0 | 0.13 Comm | 0.12449 | 0.12449 | 0.12449 | 0.0 | 1.32 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.02 Other | | 0.2557 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483493 -9.9942852 -9.9942852 -8.4712475 2.7315687 -2.444444 -25.700867 -9.9942852 0 483500 -9.9945203 -9.9945203 -1.1996557 -1.3906973 -1.3747653 -0.83350437 -9.9945203 0 483600 -9.9946338 -9.9946338 0.51357294 0.096163982 1.0861032 0.35845162 -9.9946338 0 483700 -9.9946352 -9.9946352 -0.072409356 -0.16419124 -0.044234364 -0.0088024619 -9.9946352 0 483791 -9.9946352 -9.9946352 -4.8647896e-06 0.00046647533 9.3612563e-06 -0.00049043095 -9.9946352 0 Loop time of 3.91314 on 1 procs for 298 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99428520857 -9.99463521321 -9.99463521321 Force two-norm initial, final = 0.0696421 2.43055e-06 Force max component initial, final = 0.0674768 1.28765e-06 Final line search alpha, max atom move = 1 1.28765e-06 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 3.7025 | 3.7025 | 0.0 | 94.62 Neigh | 0.055834 | 0.055834 | 0.055834 | 0.0 | 1.43 Comm | 0.050711 | 0.050711 | 0.050711 | 0.0 | 1.30 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.02 Other | | 0.1033 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 483791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483791 -9.9993939 -9.9993939 -9.3222938 2.8846396 -2.7589764 -28.092544 -9.9993939 0 483800 -9.9997374 -9.9997374 2.3383249 -1.6218167 7.3531677 1.2836239 -9.9997374 0 483900 -9.9998184 -9.9998184 -0.4286974 0.47777235 -0.88200582 -0.88185872 -9.9998184 0 484000 -9.9998211 -9.9998211 0.027960955 -0.0051441152 -0.019238441 0.10826542 -9.9998211 0 484100 -9.9998212 -9.9998212 -0.0052780498 -0.0096971394 -0.013419649 0.0072826391 -9.9998212 0 484200 -9.9998212 -9.9998212 -0.00057901326 -0.0012131656 0.0011083279 -0.0016322021 -9.9998212 0 484300 -9.9998212 -9.9998212 0.00095660964 0.0013485865 0.00044245413 0.0010787882 -9.9998212 0 484400 -9.9998212 -9.9998212 -0.00016371095 -0.00015700717 -0.00022652099 -0.0001076047 -9.9998212 0 484497 -9.9998212 -9.9998212 -6.7621652e-07 -8.9620318e-07 -7.0620052e-07 -4.2624587e-07 -9.9998212 0 Loop time of 9.52119 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99939388326 -9.99982117001 -9.99982117001 Force two-norm initial, final = 0.0761224 5.92565e-08 Force max component initial, final = 0.0737284 1.43301e-08 Final line search alpha, max atom move = 0.5 7.16506e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1263 | 9.1263 | 9.1263 | 0.0 | 95.85 Neigh | 0.04022 | 0.04022 | 0.04022 | 0.0 | 0.42 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.78 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.2789 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 484497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484497 -10.004806 -10.004806 -9.6235126 2.9687566 -2.9264869 -28.912808 -10.004806 0 484500 -10.00484 -10.00484 3.114878 -8.9914104 -0.10199942 18.438044 -10.00484 0 484600 -10.005268 -10.005268 -0.083863346 -0.16663775 -0.37016366 0.28521138 -10.005268 0 484700 -10.005269 -10.005269 0.040632987 0.07442012 0.094184054 -0.046705213 -10.005269 0 484800 -10.00527 -10.00527 -0.019878694 0.0096331214 -0.0022535519 -0.067015652 -10.00527 0 484900 -10.00527 -10.00527 -0.029475635 -0.020912945 -0.011302663 -0.056211296 -10.00527 0 485000 -10.00527 -10.00527 0.0036607968 0.012864759 -0.0034947341 0.0016123656 -10.00527 0 485100 -10.00527 -10.00527 0.0021714368 -0.00085331687 0.0046580001 0.0027096272 -10.00527 0 485200 -10.00527 -10.00527 1.818539e-05 -9.4533039e-05 0.00016754468 -1.8455473e-05 -10.00527 0 485300 -10.00527 -10.00527 3.0459955e-05 -5.8610382e-05 -8.4074114e-05 0.00023406436 -10.00527 0 485400 -10.00527 -10.00527 -0.00012146581 -0.0002493889 -0.00014531179 3.030327e-05 -10.00527 0 485500 -10.00527 -10.00527 -5.7817838e-05 -4.6931506e-05 -4.0322717e-05 -8.619929e-05 -10.00527 0 485529 -10.00527 -10.00527 1.549281e-05 -9.6951771e-06 1.2095934e-05 4.4077674e-05 -10.00527 0 Loop time of 13.8488 on 1 procs for 1032 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0048064288 -10.005269584 -10.005269584 Force two-norm initial, final = 0.0783724 1.24164e-07 Force max component initial, final = 0.0758504 1.15641e-07 Final line search alpha, max atom move = 1 1.15641e-07 Iterations, force evaluations = 1032 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.421 | 13.421 | 13.421 | 0.0 | 96.91 Neigh | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.29 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.89 Output | 0.012711 | 0.012711 | 0.012711 | 0.0 | 0.09 Modify | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.02 Other | | 0.2497 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 485529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485529 -10.010059 -10.010059 -9.1610705 2.7224292 -2.988297 -27.217344 -10.010059 0 485600 -10.010463 -10.010463 0.72111367 0.92806413 0.25287625 0.98240064 -10.010463 0 485700 -10.010472 -10.010472 -0.049406568 -0.094645922 -0.018193816 -0.035379966 -10.010472 0 485800 -10.010472 -10.010472 0.014840571 -0.013052392 0.056278789 0.0012953153 -10.010472 0 485900 -10.010472 -10.010472 -0.022753557 -0.026736321 -0.030213103 -0.011311248 -10.010472 0 486000 -10.010472 -10.010472 -0.0054359147 0.0041096567 -0.0080476601 -0.012369741 -10.010472 0 486100 -10.010472 -10.010472 -0.0011640201 0.0003070832 -0.0027522852 -0.0010468583 -10.010472 0 486200 -10.010472 -10.010472 -2.8015512e-05 0.0001566383 -0.00016957158 -7.1113255e-05 -10.010472 0 486235 -10.010472 -10.010472 -6.130237e-08 2.7431958e-06 -1.9758307e-06 -9.5127223e-07 -10.010472 0 Loop time of 9.53292 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0100587931 -10.0104722182 -10.0104722182 Force two-norm initial, final = 0.0738301 1.15101e-07 Force max component initial, final = 0.0713729 2.15137e-08 Final line search alpha, max atom move = 0.5 1.07569e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1192 | 9.1192 | 9.1192 | 0.0 | 95.66 Neigh | 0.090637 | 0.090637 | 0.090637 | 0.0 | 0.95 Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 0.50 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.02 Other | | 0.273 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486235 -10.014399 -10.014399 -7.4929168 2.244258 -2.7349721 -21.988036 -10.014399 0 486300 -10.014665 -10.014665 -0.053460059 -0.26571953 0.6034244 -0.49808505 -10.014665 0 486400 -10.014669 -10.014669 0.037753895 0.12162666 -0.062532598 0.05416762 -10.014669 0 486500 -10.014669 -10.014669 -0.011882949 0.10154886 -0.067396146 -0.069801557 -10.014669 0 486600 -10.014669 -10.014669 0.0021433118 -0.00082072507 -0.0018215885 0.009072249 -10.014669 0 486700 -10.014669 -10.014669 0.0021777121 -0.003312318 -0.0031478842 0.012993339 -10.014669 0 486800 -10.014669 -10.014669 -0.00039850473 -0.0015454913 -0.0016717813 0.0020217583 -10.014669 0 486900 -10.014669 -10.014669 -0.0023658782 -0.0036524036 -0.003946616 0.00050138495 -10.014669 0 487000 -10.014669 -10.014669 -0.0012682395 -0.0016718939 -0.00098236144 -0.0011504633 -10.014669 0 487100 -10.014669 -10.014669 0.0010511188 0.0018082387 0.00054259402 0.0008025238 -10.014669 0 487200 -10.014669 -10.014669 -0.00035789999 -0.00061277081 -0.00011510598 -0.00034582319 -10.014669 0 487300 -10.014669 -10.014669 -1.7448262e-05 6.2702243e-05 -4.3857198e-05 -7.1189829e-05 -10.014669 0 487396 -10.014669 -10.014669 5.335623e-06 3.8997346e-06 7.0990563e-06 5.0080781e-06 -10.014669 0 Loop time of 15.3851 on 1 procs for 1161 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0143993663 -10.0146687829 -10.0146687829 Force two-norm initial, final = 0.0597563 2.49847e-08 Force max component initial, final = 0.0576382 1.8605e-08 Final line search alpha, max atom move = 1 1.8605e-08 Iterations, force evaluations = 1161 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 96.88 Neigh | 0.058145 | 0.058145 | 0.058145 | 0.0 | 0.38 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.70 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.02 Other | | 0.3108 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 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 : 487396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487396 -10.016903 -10.016903 -4.4113375 1.4887475 -2.0312054 -12.691555 -10.016903 0 487400 -10.016938 -10.016938 -3.4611137 -2.6360609 9.4157755 -17.163056 -10.016938 0 487500 -10.016988 -10.016988 0.27436942 0.0010171396 0.43273733 0.38935379 -10.016988 0 487600 -10.016988 -10.016988 0.030296888 0.043660981 -0.039348667 0.08657835 -10.016988 0 487700 -10.016988 -10.016988 -0.0018938369 -0.0015459962 -0.00067053259 -0.0034649818 -10.016988 0 487767 -10.016988 -10.016988 0.00020246404 0.00056636002 0.00011297955 -7.1947464e-05 -10.016988 0 Loop time of 4.98849 on 1 procs for 371 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0169032184 -10.0169884222 -10.0169884222 Force two-norm initial, final = 0.0346776 1.83048e-06 Force max component initial, final = 0.0332592 1.4838e-06 Final line search alpha, max atom move = 1 1.4838e-06 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8254 | 4.8254 | 4.8254 | 0.0 | 96.73 Neigh | 0.0085506 | 0.0085506 | 0.0085506 | 0.0 | 0.17 Comm | 0.041022 | 0.041022 | 0.041022 | 0.0 | 0.82 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1125 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487767 -10.016801 -10.016801 0.43042776 0.9407038 -0.64265283 0.9932323 -10.016801 0 487800 -10.016801 -10.016801 0.14768642 0.16270687 0.15597162 0.12438077 -10.016801 0 487900 -10.016801 -10.016801 0.013434014 0.030465164 -0.020486031 0.03032291 -10.016801 0 488000 -10.016801 -10.016801 -0.0019643903 -0.0048559353 -0.0028464075 0.0018091719 -10.016801 0 488100 -10.016801 -10.016801 -0.00080362067 -0.0010463278 -0.00020300492 -0.0011615293 -10.016801 0 488200 -10.016801 -10.016801 6.9706982e-05 7.112166e-05 1.8001782e-05 0.0001199975 -10.016801 0 488300 -10.016801 -10.016801 6.4984511e-07 8.1430698e-06 4.3917701e-06 -1.0585305e-05 -10.016801 0 488400 -10.016801 -10.016801 7.3698686e-07 5.0620935e-07 1.6752248e-06 2.9526488e-08 -10.016801 0 488500 -10.016801 -10.016801 -4.5423676e-10 3.4591954e-08 -3.9494383e-08 3.5397189e-09 -10.016801 0 488510 -10.016801 -10.016801 -3.9385489e-08 -1.0981021e-07 9.4613823e-08 -1.0296008e-07 -10.016801 0 Loop time of 9.96243 on 1 procs for 743 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168005847 -10.0168011026 -10.0168011026 Force two-norm initial, final = 0.00399939 4.70627e-10 Force max component initial, final = 0.00260241 2.87718e-10 Final line search alpha, max atom move = 1 2.87718e-10 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6667 | 9.6667 | 9.6667 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 1.01 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.02 Other | | 0.1929 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 488510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488510 -10.01398 -10.01398 5.4433991 -0.027087198 0.68339799 15.673887 -10.01398 0 488600 -10.014096 -10.014096 0.100936 -0.099558656 0.21297482 0.18939184 -10.014096 0 488700 -10.014097 -10.014097 -0.013013282 0.0018455609 0.067582131 -0.10846754 -10.014097 0 488800 -10.014098 -10.014098 0.090316436 0.142302 0.012674353 0.11597295 -10.014098 0 488900 -10.014098 -10.014098 0.016481337 0.004923414 0.023216874 0.021303722 -10.014098 0 489000 -10.014098 -10.014098 -2.0443117e-05 0.00084934063 -0.0011083296 0.00019765967 -10.014098 0 489100 -10.014098 -10.014098 -5.4827593e-06 1.2770556e-05 -3.1246855e-06 -2.6094149e-05 -10.014098 0 489200 -10.014098 -10.014098 -7.3150402e-08 -5.8415397e-08 -8.1559721e-08 -7.9476088e-08 -10.014098 0 489216 -10.014098 -10.014098 -1.4266254e-10 -2.6197995e-09 -4.2241547e-09 6.4159665e-09 -10.014098 0 Loop time of 9.50605 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0139798288 -10.0140981107 -10.0140981107 Force two-norm initial, final = 0.0420894 8.61482e-11 Force max component initial, final = 0.0410684 1.68102e-11 Final line search alpha, max atom move = 0.5 8.40511e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1698 | 9.1698 | 9.1698 | 0.0 | 96.46 Neigh | 0.0075893 | 0.0075893 | 0.0075893 | 0.0 | 0.08 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 1.31 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.02 Other | | 0.2024 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 489216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489216 -10.009152 -10.009152 9.316644 -1.1177559 1.8156277 27.25206 -10.009152 0 489300 -10.0095 -10.0095 -0.48453774 0.0099979049 -0.55593424 -0.9076769 -10.0095 0 489400 -10.009502 -10.009502 0.012115608 0.018918203 -0.0028796655 0.020308285 -10.009502 0 489500 -10.009502 -10.009502 0.00072252942 0.0013031728 0.0042422869 -0.0033778714 -10.009502 0 489600 -10.009502 -10.009502 0.00027583765 0.0055171967 -0.0079370158 0.003247332 -10.009502 0 489700 -10.009502 -10.009502 -0.0008154205 0.00095462195 0.0016175512 -0.0050184347 -10.009502 0 489800 -10.009502 -10.009502 0.00058705201 -0.0013693181 0.0017875007 0.0013429734 -10.009502 0 489900 -10.009502 -10.009502 -0.00041555461 -0.00052228471 0.00093393447 -0.0016583136 -10.009502 0 489953 -10.009502 -10.009502 -3.2384766e-05 6.4843411e-05 0.00024405421 -0.00040605191 -10.009502 0 Loop time of 9.93505 on 1 procs for 737 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0091516986 -10.0095019236 -10.0095019236 Force two-norm initial, final = 0.0733882 1.46934e-06 Force max component initial, final = 0.0714189 1.06406e-06 Final line search alpha, max atom move = 1 1.06406e-06 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5775 | 9.5775 | 9.5775 | 0.0 | 96.40 Neigh | 0.016085 | 0.016085 | 0.016085 | 0.0 | 0.16 Comm | 0.093334 | 0.093334 | 0.093334 | 0.0 | 0.94 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.02 Other | | 0.2462 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 489953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489953 -10.003359 -10.003359 11.457271 -2.3344912 2.4336324 34.272671 -10.003359 0 490000 -10.00387 -10.00387 -0.70460553 -0.89110686 0.14236159 -1.3650713 -10.00387 0 490100 -10.003894 -10.003894 0.052615355 0.066381458 -0.039774242 0.13123885 -10.003894 0 490200 -10.003895 -10.003895 0.018429558 0.019413235 0.038381872 -0.002506435 -10.003895 0 490300 -10.003895 -10.003895 -0.0065599747 -0.009836992 -0.029646672 0.01980374 -10.003895 0 490400 -10.003895 -10.003895 0.00040373623 0.00045630782 -0.00062258219 0.0013774831 -10.003895 0 490500 -10.003895 -10.003895 -7.3026552e-05 -0.00041549869 0.00027388419 -7.7465157e-05 -10.003895 0 490600 -10.003895 -10.003895 1.8966361e-05 4.8090412e-05 4.742059e-05 -3.8611921e-05 -10.003895 0 490659 -10.003895 -10.003895 -5.8593792e-08 -8.7787476e-08 -2.6892934e-10 -8.772497e-08 -10.003895 0 Loop time of 9.57882 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0033593496 -10.0038947388 -10.0038947388 Force two-norm initial, final = 0.092457 3.24037e-08 Force max component initial, final = 0.0898469 5.48718e-09 Final line search alpha, max atom move = 0.5 2.74359e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2309 | 9.2309 | 9.2309 | 0.0 | 96.37 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 0.18 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 1.24 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.02 Other | | 0.2096 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490659 -9.9974421 -9.9974421 12.266826 -2.7740878 2.7489232 36.825643 -9.9974421 0 490700 -9.9980141 -9.9980141 -0.79417295 -1.1036898 -1.4292735 0.1504445 -9.9980141 0 490800 -9.9980435 -9.9980435 -0.1303 -0.056531959 -0.096941977 -0.23742607 -9.9980435 0 490900 -9.9980438 -9.9980438 -0.064562839 -0.078850756 -0.092446356 -0.022391406 -9.9980438 0 491000 -9.9980438 -9.9980438 0.0085050684 0.014486015 0.0072569015 0.0037722893 -9.9980438 0 491100 -9.9980438 -9.9980438 0.0013302141 0.0035683148 0.0019423763 -0.0015200488 -9.9980438 0 491200 -9.9980438 -9.9980438 0.00052772285 0.00034957818 0.0021246374 -0.00089104698 -9.9980438 0 491300 -9.9980438 -9.9980438 0.00076509621 -0.00067921636 0.0029751665 -6.6149191e-07 -9.9980438 0 491374 -9.9980438 -9.9980438 0.00014669141 0.00014243081 0.00015113598 0.00014650744 -9.9980438 0 Loop time of 9.69173 on 1 procs for 715 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99744211177 -9.99804380144 -9.99804380144 Force two-norm initial, final = 0.0993977 9.17053e-07 Force max component initial, final = 0.0965788 3.96519e-07 Final line search alpha, max atom move = 0.5 1.9826e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2849 | 9.2849 | 9.2849 | 0.0 | 95.80 Neigh | 0.067494 | 0.067494 | 0.067494 | 0.0 | 0.70 Comm | 0.079673 | 0.079673 | 0.079673 | 0.0 | 0.82 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.02 Other | | 0.2578 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 491374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491374 -9.9951229 -9.9951229 5.6658927 1.2854935 -1.3212571 17.033442 -9.9951229 0 491400 -9.9952459 -9.9952459 0.35606131 0.33533158 0.40754887 0.32530348 -9.9952459 0 491500 -9.9952564 -9.9952564 -0.20269565 -0.099924797 -0.26281713 -0.24534502 -9.9952564 0 491600 -9.9952568 -9.9952568 -0.080429252 0.045611576 -0.074842314 -0.21205702 -9.9952568 0 491700 -9.9952569 -9.9952569 0.0023962898 0.11270533 -0.063885475 -0.041630987 -9.9952569 0 491800 -9.9952569 -9.9952569 -0.00042333243 -0.0032201646 0.0015293606 0.00042080662 -9.9952569 0 491900 -9.9952569 -9.9952569 1.3581718e-05 0.00053062121 -3.6673655e-05 -0.0004532024 -9.9952569 0 492000 -9.9952569 -9.9952569 2.3440095e-05 1.3472356e-05 -2.710459e-05 8.3952519e-05 -9.9952569 0 492085 -9.9952569 -9.9952569 1.9482839e-09 -7.6675356e-07 9.1906016e-07 -1.4646175e-07 -9.9952569 0 Loop time of 9.44603 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99512291737 -9.9952569167 -9.9952569167 Force two-norm initial, final = 0.0459752 4.45974e-09 Force max component initial, final = 0.0446918 2.412e-09 Final line search alpha, max atom move = 0.5 1.206e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.117 | 9.117 | 9.117 | 0.0 | 96.52 Neigh | 0.013617 | 0.013617 | 0.013617 | 0.0 | 0.14 Comm | 0.065861 | 0.065861 | 0.065861 | 0.0 | 0.70 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.02 Other | | 0.2476 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 492085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492085 -9.9890101 -9.9890101 12.277244 -2.4685572 2.1725737 37.127714 -9.9890101 0 492100 -9.9894992 -9.9894992 2.410653 -6.0849293 15.076941 -1.7600522 -9.9894992 0 492200 -9.9895994 -9.9895994 0.056652405 0.072277108 0.080790311 0.016889796 -9.9895994 0 492300 -9.9896007 -9.9896007 -0.048696925 -0.1386487 0.038136979 -0.045579057 -9.9896007 0 492400 -9.9896008 -9.9896008 -0.0016567631 0.075909376 -0.013189988 -0.067689678 -9.9896008 0 492500 -9.9896009 -9.9896009 -0.023364976 -0.014296919 -0.021678001 -0.034120007 -9.9896009 0 492600 -9.9896009 -9.9896009 -0.0057670719 -0.0042047828 -0.0024234105 -0.010673022 -9.9896009 0 492700 -9.9896009 -9.9896009 -0.0051140005 -0.0022120951 -0.00036654922 -0.012763357 -9.9896009 0 492800 -9.9896009 -9.9896009 0.003832709 0.0042536753 0.0045098614 0.0027345901 -9.9896009 0 492900 -9.9896009 -9.9896009 -3.8560366e-07 4.7351661e-05 5.3274367e-05 -0.00010178284 -9.9896009 0 493000 -9.9896009 -9.9896009 -1.2384632e-07 -1.9421452e-07 -1.8438182e-07 7.0573604e-09 -9.9896009 0 493100 -9.9896009 -9.9896009 2.2443644e-08 4.3382566e-10 -6.3972138e-09 7.3294321e-08 -9.9896009 0 493140 -9.9896009 -9.9896009 -2.333917e-09 1.4821586e-09 1.493666e-09 -9.9775756e-09 -9.9896009 0 Loop time of 15.1132 on 1 procs for 1055 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98901010694 -9.98960086607 -9.98960086607 Force two-norm initial, final = 0.100007 3.82617e-11 Force max component initial, final = 0.0974359 2.61837e-11 Final line search alpha, max atom move = 0.5 1.30918e-11 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.574 | 14.574 | 14.574 | 0.0 | 96.43 Neigh | 0.02933 | 0.02933 | 0.02933 | 0.0 | 0.19 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 0.91 Output | 0.0034328 | 0.0034328 | 0.0034328 | 0.0 | 0.02 Modify | 0.0028658 | 0.0028658 | 0.0028658 | 0.0 | 0.02 Other | | 0.3651 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 493140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493140 -9.9841237 -9.9841237 10.72131 -2.7998524 1.8336011 33.130183 -9.9841237 0 493200 -9.9845765 -9.9845765 0.13828285 0.24132891 0.20785927 -0.034339614 -9.9845765 0 493300 -9.9845931 -9.9845931 0.10845506 0.1547726 0.39812408 -0.22753149 -9.9845931 0 493400 -9.9845939 -9.9845939 0.055333514 0.15481326 -0.020794165 0.031981451 -9.9845939 0 493500 -9.9845947 -9.9845947 -0.02819405 0.24702906 -0.55413509 0.22252388 -9.9845947 0 493600 -9.9845948 -9.9845948 -0.0029855118 -0.020086206 -0.0028302684 0.013959939 -9.9845948 0 493700 -9.9845948 -9.9845948 0.011930829 -0.0032104125 0.030037323 0.0089655758 -9.9845948 0 493800 -9.9845948 -9.9845948 0.004529347 0.012297263 -0.001526068 0.0028168463 -9.9845948 0 493900 -9.9845948 -9.9845948 -0.00047211151 -0.0003323324 -0.00079181113 -0.00029219099 -9.9845948 0 494000 -9.9845948 -9.9845948 -0.00029171644 -0.0002933709 -0.00016872643 -0.00041305199 -9.9845948 0 494100 -9.9845948 -9.9845948 -5.0737176e-05 -6.399303e-05 -5.8356429e-05 -2.986207e-05 -9.9845948 0 494142 -9.9845948 -9.9845948 -1.6108928e-07 -1.1025321e-06 5.5778214e-07 6.1482114e-08 -9.9845948 0 Loop time of 13.285 on 1 procs for 1002 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9841236766 -9.9845948331 -9.9845948331 Force two-norm initial, final = 0.08935 4.16235e-09 Force max component initial, final = 0.0869856 2.8962e-09 Final line search alpha, max atom move = 1 2.8962e-09 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 96.19 Neigh | 0.05724 | 0.05724 | 0.05724 | 0.0 | 0.43 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.88 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 0.02 Other | | 0.3291 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494142 -9.9799968 -9.9799968 9.1633428 -2.5614217 1.6204647 28.430985 -9.9799968 0 494200 -9.9803357 -9.9803357 -0.38176475 -0.27997964 -0.13765903 -0.72765557 -9.9803357 0 494300 -9.9803446 -9.9803446 -0.0056986336 -0.016624322 0.00013480626 -0.00060638549 -9.9803446 0 494400 -9.9803447 -9.9803447 0.0011423639 0.025105736 -0.0476379 0.025959255 -9.9803447 0 494500 -9.9803447 -9.9803447 0.00016428106 0.00027696743 0.00054874784 -0.0003328721 -9.9803447 0 494600 -9.9803447 -9.9803447 0.0018929628 0.0022276074 0.0022456223 0.0012056586 -9.9803447 0 494700 -9.9803447 -9.9803447 -0.00015986928 -0.00021720122 2.1975232e-05 -0.00028438184 -9.9803447 0 494800 -9.9803447 -9.9803447 0.00028311212 -0.0001776159 0.00020871451 0.00081823773 -9.9803447 0 494900 -9.9803447 -9.9803447 2.3690785e-05 -1.7885823e-05 5.4635777e-05 3.4322402e-05 -9.9803447 0 495000 -9.9803447 -9.9803447 -4.6575727e-06 -3.1259245e-05 9.5450048e-06 7.7415222e-06 -9.9803447 0 495100 -9.9803447 -9.9803447 -2.658617e-05 -4.5998811e-05 -2.1910325e-05 -1.1849374e-05 -9.9803447 0 495200 -9.9803447 -9.9803447 -8.7396725e-06 -8.3320829e-06 -8.7144859e-06 -9.1724488e-06 -9.9803447 0 495207 -9.9803447 -9.9803447 6.9708183e-09 1.9953742e-09 9.6602071e-08 -7.768499e-08 -9.9803447 0 Loop time of 14.2938 on 1 procs for 1065 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97999676567 -9.98034469456 -9.98034469456 Force two-norm initial, final = 0.0767121 5.00169e-09 Force max component initial, final = 0.0746788 9.33423e-10 Final line search alpha, max atom move = 0.5 4.66711e-10 Iterations, force evaluations = 1065 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 97.18 Neigh | 0.018763 | 0.018763 | 0.018763 | 0.0 | 0.13 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.02 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.13 Other | | 0.2204 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 495207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495207 -9.9766493 -9.9766493 7.3789111 -2.2986416 1.3157313 23.119644 -9.9766493 0 495300 -9.9768819 -9.9768819 0.050968349 -0.66952208 0.94532778 -0.12290066 -9.9768819 0 495400 -9.9768831 -9.9768831 0.013975564 -0.0059754964 0.016555009 0.031347181 -9.9768831 0 495500 -9.9768831 -9.9768831 0.010287308 -0.032190614 0.01751759 0.045534949 -9.9768831 0 495600 -9.9768831 -9.9768831 0.00029915053 -0.00062012267 0.00043792623 0.001079648 -9.9768831 0 495700 -9.9768831 -9.9768831 -0.0004204209 0.00034674885 -0.00085496055 -0.000753051 -9.9768831 0 495755 -9.9768831 -9.9768831 1.7182054e-06 1.3383684e-05 -9.8931683e-06 1.6641007e-06 -9.9768831 0 Loop time of 6.74831 on 1 procs for 548 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97664928583 -9.97688314919 -9.97688314919 Force two-norm initial, final = 0.0624458 4.8974e-08 Force max component initial, final = 0.0607502 3.51797e-08 Final line search alpha, max atom move = 1 3.51797e-08 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5424 | 6.5424 | 6.5424 | 0.0 | 96.95 Neigh | 0.034971 | 0.034971 | 0.034971 | 0.0 | 0.52 Comm | 0.068548 | 0.068548 | 0.068548 | 0.0 | 1.02 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.1011 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 495755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495755 -9.9740702 -9.9740702 5.7189774 -1.8200904 1.012263 17.96476 -9.9740702 0 495800 -9.9742058 -9.9742058 -1.0008492 -5.068938 2.1573584 -0.09096787 -9.9742058 0 495900 -9.9742103 -9.9742103 -0.042056629 -0.19695548 0.17346998 -0.10268439 -9.9742103 0 496000 -9.9742109 -9.9742109 0.1185454 0.039953832 0.22933436 0.086348018 -9.9742109 0 496100 -9.9742114 -9.9742114 0.13268166 0.13393327 0.12676535 0.13734635 -9.9742114 0 496200 -9.974212 -9.974212 0.0046590373 0.0091113611 0.0076156497 -0.0027498988 -9.974212 0 496300 -9.974212 -9.974212 -0.0012111171 0.0030039866 -0.0047016035 -0.0019357344 -9.974212 0 496400 -9.974212 -9.974212 0.00075782334 0.00021899188 0.00060640556 0.0014480726 -9.974212 0 496476 -9.974212 -9.974212 -3.3524976e-08 7.4434551e-06 -4.750846e-06 -2.793184e-06 -9.974212 0 Loop time of 9.0698 on 1 procs for 721 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97407023916 -9.97421196631 -9.97421196631 Force two-norm initial, final = 0.0485188 3.01123e-08 Force max component initial, final = 0.0472195 1.95701e-08 Final line search alpha, max atom move = 0.5 9.78503e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7845 | 8.7845 | 8.7845 | 0.0 | 96.85 Neigh | 0.046887 | 0.046887 | 0.046887 | 0.0 | 0.52 Comm | 0.065476 | 0.065476 | 0.065476 | 0.0 | 0.72 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.02 Other | | 0.1711 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 496476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496476 -9.9722444 -9.9722444 4.0942254 -1.2959369 0.73750613 12.841107 -9.9722444 0 496500 -9.9723097 -9.9723097 0.028862945 0.080744813 0.10515548 -0.09931146 -9.9723097 0 496600 -9.972316 -9.972316 0.1358242 0.19135586 0.035935126 0.18018161 -9.972316 0 496700 -9.9723162 -9.9723162 0.094106152 0.051225556 0.12912532 0.10196758 -9.9723162 0 496800 -9.9723165 -9.9723165 0.052498544 0.02942641 0.041997518 0.086071704 -9.9723165 0 496900 -9.9723168 -9.9723168 0.031576899 0.0076459382 0.095434623 -0.0083498631 -9.9723168 0 497000 -9.9723168 -9.9723168 0.011921947 0.02146592 0.00088302065 0.013416902 -9.9723168 0 497100 -9.9723168 -9.9723168 -0.00054440567 -0.00018875954 -0.00089159133 -0.00055286616 -9.9723168 0 497200 -9.9723168 -9.9723168 -0.00021392941 -4.6820158e-05 -0.00027940013 -0.00031556794 -9.9723168 0 497247 -9.9723168 -9.9723168 -3.4495131e-05 2.7972256e-05 -4.7885321e-05 -8.3572329e-05 -9.9723168 0 Loop time of 8.69295 on 1 procs for 771 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97224443171 -9.97231683892 -9.97231683892 Force two-norm initial, final = 0.0346685 2.66954e-07 Force max component initial, final = 0.0337605 2.1972e-07 Final line search alpha, max atom move = 1 2.1972e-07 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4016 | 8.4016 | 8.4016 | 0.0 | 96.65 Neigh | 0.0091279 | 0.0091279 | 0.0091279 | 0.0 | 0.11 Comm | 0.066672 | 0.066672 | 0.066672 | 0.0 | 0.77 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.02 Other | | 0.2135 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 497247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497247 -9.971162 -9.971162 2.3854909 -0.79668462 0.40913887 7.5440186 -9.971162 0 497300 -9.9711875 -9.9711875 -0.69468824 -0.74295142 -0.71749043 -0.62362287 -9.9711875 0 497400 -9.9711878 -9.9711878 -0.00588945 0.004143029 -0.0078654641 -0.013945915 -9.9711878 0 497500 -9.9711878 -9.9711878 0.0020556112 -0.0022807137 0.0071291589 0.0013183884 -9.9711878 0 497600 -9.9711878 -9.9711878 -2.6958011e-05 -0.00089378053 -0.0026287793 0.0034416858 -9.9711878 0 497639 -9.9711878 -9.9711878 0.00030443599 -0.00016110635 0.00073094673 0.00034346759 -9.9711878 0 Loop time of 5.8665 on 1 procs for 392 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97116200507 -9.97118777212 -9.97118777212 Force two-norm initial, final = 0.0203819 2.56283e-06 Force max component initial, final = 0.0198375 1.92226e-06 Final line search alpha, max atom move = 1 1.92226e-06 Iterations, force evaluations = 392 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6136 | 5.6136 | 5.6136 | 0.0 | 95.69 Neigh | 0.006242 | 0.006242 | 0.006242 | 0.0 | 0.11 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.02 Other | | 0.2019 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 497639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497639 -9.9708073 -9.9708073 0.92521638 -0.053821267 0.21324589 2.6162245 -9.9708073 0 497700 -9.9708103 -9.9708103 0.024217186 0.0079051861 -0.01193025 0.076676621 -9.9708103 0 497800 -9.9708104 -9.9708104 0.00053581772 0.00089270804 0.0004976966 0.00021704852 -9.9708104 0 497900 -9.9708104 -9.9708104 0.00023078993 -0.00017018837 0.00028122916 0.00058132901 -9.9708104 0 498000 -9.9708104 -9.9708104 1.032856e-05 7.4889326e-06 4.7911997e-06 1.8705547e-05 -9.9708104 0 498025 -9.9708104 -9.9708104 5.7490408e-08 -1.0735607e-07 -3.2430402e-07 6.0413131e-07 -9.9708104 0 Loop time of 5.64417 on 1 procs for 386 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97080729652 -9.97081035102 -9.97081035102 Force two-norm initial, final = 0.00703828 2.45526e-09 Force max component initial, final = 0.00688027 1.58878e-09 Final line search alpha, max atom move = 0.5 7.94389e-10 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4859 | 5.4859 | 5.4859 | 0.0 | 97.20 Neigh | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.04 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 0.44 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.02 Other | | 0.1302 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 498025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498025 -9.9711754 -9.9711754 -0.7474738 0.2457608 -0.12965639 -2.3585258 -9.9711754 0 498100 -9.971178 -9.971178 -0.0022735506 0.012756282 -0.00055334216 -0.019023592 -9.971178 0 498200 -9.971178 -9.971178 -0.0030546253 -0.0035855275 0.0071445875 -0.012722936 -9.971178 0 498300 -9.971178 -9.971178 -0.00012278597 0.00019549734 -0.00015017406 -0.00041368119 -9.971178 0 498380 -9.971178 -9.971178 -2.987807e-08 7.3000311e-08 -8.6638807e-08 -7.5995712e-08 -9.971178 0 Loop time of 5.14424 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9711754217 -9.97117801756 -9.97117801756 Force two-norm initial, final = 0.00637059 2.35797e-08 Force max component initial, final = 0.00620281 6.1603e-09 Final line search alpha, max atom move = 0.5 3.08015e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9861 | 4.9861 | 4.9861 | 0.0 | 96.93 Neigh | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.03 Comm | 0.054891 | 0.054891 | 0.054891 | 0.0 | 1.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.1006 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 498380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498380 -9.9722723 -9.9722723 -2.3520675 0.63251391 -0.42805481 -7.2606615 -9.9722723 0 498400 -9.9722935 -9.9722935 -0.13458235 0.15089279 -0.35396409 -0.20067575 -9.9722935 0 498500 -9.9722968 -9.9722968 -0.05382616 -0.01839015 -0.078640105 -0.064448224 -9.9722968 0 498600 -9.9722968 -9.9722968 -0.0083078019 0.0021593144 -0.011957326 -0.015125394 -9.9722968 0 498700 -9.9722968 -9.9722968 -0.001454809 -0.0013836148 0.0021359349 -0.0051167472 -9.9722968 0 498772 -9.9722968 -9.9722968 -1.0203851e-05 3.5751232e-06 -4.9848615e-05 1.5661938e-05 -9.9722968 0 Loop time of 5.65047 on 1 procs for 392 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97227229859 -9.97229678157 -9.97229678157 Force two-norm initial, final = 0.0195733 3.63327e-07 Force max component initial, final = 0.0190945 1.31082e-07 Final line search alpha, max atom move = 0.5 6.5541e-08 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4243 | 5.4243 | 5.4243 | 0.0 | 96.00 Neigh | 0.019899 | 0.019899 | 0.019899 | 0.0 | 0.35 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.013173 | 0.013173 | 0.013173 | 0.0 | 0.23 Other | | 0.1546 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 498772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498772 -9.9741076 -9.9741076 -3.6992669 1.2518768 -0.61105315 -11.738624 -9.9741076 0 498800 -9.9741684 -9.9741684 -0.380661 -0.55127411 -0.68172917 0.091020266 -9.9741684 0 498900 -9.9741728 -9.9741728 0.29354428 0.35485572 0.35069372 0.17508339 -9.9741728 0 499000 -9.9741737 -9.9741737 0.037300503 0.0036750586 0.21432249 -0.10609604 -9.9741737 0 499100 -9.9741742 -9.9741742 0.025050376 -0.032055341 0.11446277 -0.0072562993 -9.9741742 0 499200 -9.9741746 -9.9741746 0.013338129 0.0245143 0.00020026488 0.015299821 -9.9741746 0 499300 -9.9741746 -9.9741746 0.0058468484 0.0028618974 0.0099604998 0.004718148 -9.9741746 0 499400 -9.9741746 -9.9741746 0.00030016038 0.00018647811 0.00027929522 0.00043470782 -9.9741746 0 499500 -9.9741746 -9.9741746 -8.7874746e-05 -0.00017837709 -0.0013771698 0.0012919227 -9.9741746 0 499600 -9.9741746 -9.9741746 1.496739e-06 2.3502802e-06 2.7421642e-06 -6.0222736e-07 -9.9741746 0 499607 -9.9741746 -9.9741746 4.9016468e-06 1.4950963e-05 6.8345062e-06 -7.0805289e-06 -9.9741746 0 Loop time of 12.0337 on 1 procs for 835 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97410763864 -9.97417461707 -9.97417461707 Force two-norm initial, final = 0.0317126 4.71983e-08 Force max component initial, final = 0.0308676 3.93072e-08 Final line search alpha, max atom move = 1 3.93072e-08 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 96.28 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 0.21 Comm | 0.098718 | 0.098718 | 0.098718 | 0.0 | 0.82 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.02 Other | | 0.3217 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499607 -9.9766933 -9.9766933 -5.1754763 1.602398 -0.89944849 -16.229378 -9.9766933 0 499700 -9.9768233 -9.9768233 0.023698972 0.023991306 -0.10032413 0.14742974 -9.9768233 0 499800 -9.976824 -9.976824 -0.0011009647 -0.026763022 -0.0032413165 0.026701444 -9.976824 0 499900 -9.976824 -9.976824 -0.023978964 -0.01965819 -0.032602915 -0.019675786 -9.976824 0 500000 -9.976824 -9.976824 9.2086155e-05 -0.00012908821 -8.0165893e-05 0.00048551257 -9.976824 0 500100 -9.976824 -9.976824 0.00067893111 0.00082259291 0.0005711332 0.00064306721 -9.976824 0 500200 -9.976824 -9.976824 2.1868758e-06 3.1211967e-06 5.9219784e-06 -2.4825476e-06 -9.976824 0 500300 -9.976824 -9.976824 -1.6464459e-08 -1.4238002e-08 -1.1320909e-08 -2.3834465e-08 -9.976824 0 500314 -9.976824 -9.976824 1.9011617e-08 1.8722795e-08 1.9257742e-08 1.9054312e-08 -9.976824 0 Loop time of 9.24544 on 1 procs for 707 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97669331398 -9.97682404763 -9.97682404763 Force two-norm initial, final = 0.0438188 9.83432e-11 Force max component initial, final = 0.042669 5.06198e-11 Final line search alpha, max atom move = 0.5 2.53099e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9682 | 8.9682 | 8.9682 | 0.0 | 97.00 Neigh | 0.0062661 | 0.0062661 | 0.0062661 | 0.0 | 0.07 Comm | 0.066739 | 0.066739 | 0.066739 | 0.0 | 0.72 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.2023 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 500314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500314 -9.9800465 -9.9800465 -6.5176765 1.8836278 -1.0454861 -20.391171 -9.9800465 0 500400 -9.9802497 -9.9802497 0.49836691 0.50302292 1.0228851 -0.030807336 -9.9802497 0 500500 -9.9802575 -9.9802575 -0.0025921071 0.1064587 -0.19077616 0.076541142 -9.9802575 0 500600 -9.9802596 -9.9802596 -0.07395469 -0.14623455 -0.042381598 -0.033247928 -9.9802596 0 500700 -9.9802601 -9.9802601 0.034057281 0.097073619 -0.035064454 0.040162678 -9.9802601 0 500800 -9.9802602 -9.9802602 0.017744424 0.025923708 0.0050802618 0.022229302 -9.9802602 0 500900 -9.9802602 -9.9802602 0.00010051695 -8.3193556e-05 0.00016174894 0.00022299548 -9.9802602 0 501000 -9.9802602 -9.9802602 4.4023883e-05 7.5502125e-05 2.3465284e-05 3.3104239e-05 -9.9802602 0 501020 -9.9802602 -9.9802602 -1.5396591e-08 -3.4375297e-08 -1.6035749e-07 1.4854301e-07 -9.9802602 0 Loop time of 7.77111 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98004650271 -9.98026015899 -9.98026015899 Force two-norm initial, final = 0.0550264 2.79202e-08 Force max component initial, final = 0.0535979 5.95509e-09 Final line search alpha, max atom move = 0.5 2.97755e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4667 | 7.4667 | 7.4667 | 0.0 | 96.08 Neigh | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.23 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 1.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.02 Other | | 0.1848 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 501020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501020 -9.9841731 -9.9841731 -7.8285945 2.183187 -1.2639871 -24.404983 -9.9841731 0 501100 -9.9844778 -9.9844778 0.45316996 -0.67537576 0.22145044 1.8134352 -9.9844778 0 501200 -9.9844841 -9.9844841 -0.048019586 0.14610657 -0.26508284 -0.025082488 -9.9844841 0 501300 -9.9844844 -9.9844844 -0.066941481 -0.19749396 0.099458749 -0.10278923 -9.9844844 0 501400 -9.9844845 -9.9844845 -0.013671992 0.0014249375 -0.0037054943 -0.038735419 -9.9844845 0 501500 -9.9844845 -9.9844845 -0.012693418 -0.033311254 -0.0046733405 -9.5658764e-05 -9.9844845 0 501600 -9.9844845 -9.9844845 0.00083806849 0.0016911257 -0.0035999756 0.0044230553 -9.9844845 0 501700 -9.9844845 -9.9844845 0.0053141471 0.0022056 0.0054522801 0.0082845612 -9.9844845 0 501800 -9.9844845 -9.9844845 0.01805496 0.02054311 0.015753288 0.017868481 -9.9844845 0 501900 -9.9844845 -9.9844845 -0.00015216755 -0.0003083916 -1.304058e-05 -0.00013507048 -9.9844845 0 501931 -9.9844845 -9.9844845 6.7027353e-05 0.00010170371 3.6366149e-05 6.3012202e-05 -9.9844845 0 Loop time of 12.1524 on 1 procs for 911 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9841731426 -9.98448452684 -9.98448452684 Force two-norm initial, final = 0.0658409 3.55468e-07 Force max component initial, final = 0.0641283 2.67131e-07 Final line search alpha, max atom move = 1 2.67131e-07 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 95.89 Neigh | 0.020018 | 0.020018 | 0.020018 | 0.0 | 0.16 Comm | 0.083776 | 0.083776 | 0.083776 | 0.0 | 0.69 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0054743 | 0.0054743 | 0.0054743 | 0.0 | 0.05 Other | | 0.3896 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501931 -9.9890494 -9.9890494 -9.1160144 2.2386519 -1.5831189 -28.003576 -9.9890494 0 502000 -9.9894441 -9.9894441 0.38731992 0.79212996 1.1509939 -0.7811641 -9.9894441 0 502100 -9.9894633 -9.9894633 -0.036234177 -0.087793058 -0.94483861 0.92392914 -9.9894633 0 502200 -9.9894664 -9.9894664 0.16401954 -0.022345439 0.015837888 0.49856616 -9.9894664 0 502300 -9.9894672 -9.9894672 -0.023623414 0.15032127 -0.10278347 -0.11840805 -9.9894672 0 502400 -9.9894674 -9.9894674 0.037498618 0.071592208 0.0061253104 0.034778335 -9.9894674 0 502500 -9.9894674 -9.9894674 0.0012333152 0.010187117 0.0013742074 -0.0078613789 -9.9894674 0 502600 -9.9894674 -9.9894674 -0.0052941575 -0.0030659974 -0.0080146688 -0.0048018064 -9.9894674 0 502700 -9.9894674 -9.9894674 -3.1003269e-05 -0.00079144108 7.0503376e-05 0.00062792789 -9.9894674 0 502800 -9.9894674 -9.9894674 -1.0407766e-05 3.8887198e-07 -1.4083014e-05 -1.7529156e-05 -9.9894674 0 502900 -9.9894674 -9.9894674 5.1680906e-07 3.3315455e-07 3.3646036e-07 8.8081226e-07 -9.9894674 0 503000 -9.9894674 -9.9894674 -9.093456e-09 -1.0580066e-08 -1.3384137e-08 -3.3161651e-09 -9.9894674 0 503041 -9.9894674 -9.9894674 8.7550428e-10 -1.9483894e-09 -7.4131173e-10 5.316214e-09 -9.9894674 0 Loop time of 11.5397 on 1 procs for 1110 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98904935471 -9.98946740003 -9.98946740003 Force two-norm initial, final = 0.0755059 1.56756e-11 Force max component initial, final = 0.0735571 1.39644e-11 Final line search alpha, max atom move = 1 1.39644e-11 Iterations, force evaluations = 1110 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 95.91 Neigh | 0.041785 | 0.041785 | 0.041785 | 0.0 | 0.36 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 1.08 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 0.02 Other | | 0.3036 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503041 -9.9945876 -9.9945876 -9.9806398 2.3004193 -1.5665071 -30.675832 -9.9945876 0 503100 -9.9950827 -9.9950827 -1.5749912 -2.4403947 -2.0056123 -0.27896656 -9.9950827 0 503200 -9.995104 -9.995104 0.041278405 0.040844711 -0.090434157 0.17342466 -9.995104 0 503300 -9.9951041 -9.9951041 0.0092754567 0.0085174682 -0.034470682 0.053779584 -9.9951041 0 503400 -9.9951042 -9.9951042 0.0086901829 0.0032391328 0.0069299959 0.01590142 -9.9951042 0 503500 -9.9951042 -9.9951042 -0.00059101289 -0.0027452262 -4.4852463e-05 0.00101704 -9.9951042 0 503600 -9.9951042 -9.9951042 0.0069871747 0.01093555 0.0019809293 0.0080450446 -9.9951042 0 503700 -9.9951042 -9.9951042 -0.0004046271 -0.00039554218 0.00024391119 -0.0010622503 -9.9951042 0 503800 -9.9951042 -9.9951042 -4.0011209e-05 -0.00053740665 -0.00022368767 0.00064106069 -9.9951042 0 503900 -9.9951042 -9.9951042 -3.1745859e-06 -4.9737309e-06 -4.3816661e-06 -1.6836083e-07 -9.9951042 0 504000 -9.9951042 -9.9951042 7.9911315e-09 7.4411673e-10 1.4635688e-09 2.1765709e-08 -9.9951042 0 504069 -9.9951042 -9.9951042 4.0591285e-10 5.0314678e-10 5.7191431e-10 1.4267746e-10 -9.9951042 0 Loop time of 12.9142 on 1 procs for 1028 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99458764936 -9.9951042459 -9.9951042459 Force two-norm initial, final = 0.082668 2.47089e-12 Force max component initial, final = 0.0805423 1.50101e-12 Final line search alpha, max atom move = 1 1.50101e-12 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 96.73 Neigh | 0.05604 | 0.05604 | 0.05604 | 0.0 | 0.43 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.81 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.02 Other | | 0.2583 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 504069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504069 -10.000584 -10.000584 -10.915968 1.7509138 -1.8454648 -32.653353 -10.000584 0 504100 -10.001108 -10.001108 -0.80957647 0.02618561 -0.36687854 -2.0880365 -10.001108 0 504200 -10.001163 -10.001163 -0.023193904 -0.048710121 0.012630774 -0.033502364 -10.001163 0 504300 -10.001164 -10.001164 -0.013112559 -0.010517041 -0.018614958 -0.010205676 -10.001164 0 504400 -10.001164 -10.001164 0.0016652738 -0.0052436884 0.0051537085 0.0050858014 -10.001164 0 504500 -10.001164 -10.001164 0.00063839702 0.0018041915 -0.00055408668 0.00066508627 -10.001164 0 504600 -10.001164 -10.001164 0.00030379807 -0.00047097429 0.0010899514 0.00029241711 -10.001164 0 504700 -10.001164 -10.001164 -0.0001384227 -4.7582564e-05 -0.000234161 -0.00013352453 -10.001164 0 504773 -10.001164 -10.001164 2.7058405e-06 2.0180575e-05 -1.3909969e-05 1.8469154e-06 -10.001164 0 Loop time of 9.39086 on 1 procs for 704 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0005835751 -10.0011636475 -10.0011636475 Force two-norm initial, final = 0.087855 8.60619e-08 Force max component initial, final = 0.0856953 5.29304e-08 Final line search alpha, max atom move = 0.5 2.64652e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0024 | 9.0024 | 9.0024 | 0.0 | 95.86 Neigh | 0.086797 | 0.086797 | 0.086797 | 0.0 | 0.92 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 0.60 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.01 Other | | 0.2433 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504773 -10.006649 -10.006649 -10.637684 1.2811065 -1.6162364 -31.577923 -10.006649 0 504800 -10.007155 -10.007155 -5.457054 -1.5737435 -3.4300274 -11.367391 -10.007155 0 504900 -10.007204 -10.007204 0.22079336 0.95016341 -0.032115217 -0.25566811 -10.007204 0 505000 -10.007207 -10.007207 -0.11562175 -0.17631478 0.061388405 -0.23193889 -10.007207 0 505100 -10.007208 -10.007208 0.087982324 -0.011192766 0.095096508 0.18004323 -10.007208 0 505200 -10.007208 -10.007208 -0.023974001 0.024793684 -0.0029110543 -0.093804634 -10.007208 0 505300 -10.007208 -10.007208 -0.023079814 -0.02431739 -0.023809355 -0.021112697 -10.007208 0 505400 -10.007208 -10.007208 4.7343713e-05 -0.0024011505 -0.0013405493 0.003883731 -10.007208 0 505500 -10.007208 -10.007208 -0.00037781436 -2.2096763e-05 -0.000301926 -0.00080942032 -10.007208 0 505600 -10.007208 -10.007208 -1.759254e-05 0.00011492533 0.00017806508 -0.00034576803 -10.007208 0 505700 -10.007208 -10.007208 -0.00050472899 -0.00041352018 -0.00062652661 -0.00047414019 -10.007208 0 505753 -10.007208 -10.007208 7.0879186e-05 -1.1667825e-05 -4.9587667e-05 0.00027389305 -10.007208 0 Loop time of 11.7289 on 1 procs for 980 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0066488052 -10.0072080317 -10.0072080317 Force two-norm initial, final = 0.084936 1.08755e-06 Force max component initial, final = 0.0828334 7.1851e-07 Final line search alpha, max atom move = 1 7.1851e-07 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 96.85 Neigh | 0.027505 | 0.027505 | 0.027505 | 0.0 | 0.23 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 1.10 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 0.02 Other | | 0.2113 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 505753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505753 -10.012121 -10.012121 -9.431665 0.55202587 -1.1080896 -27.738931 -10.012121 0 505800 -10.012537 -10.012537 -0.061576827 -0.067836369 -0.1889696 0.072075492 -10.012537 0 505900 -10.012551 -10.012551 -0.24196174 -0.26251749 -0.14247431 -0.32089341 -10.012551 0 506000 -10.012552 -10.012552 -0.15984438 -0.21847378 -0.18379362 -0.077265733 -10.012552 0 506100 -10.012552 -10.012552 -0.15490344 -0.13383976 -0.13880135 -0.19206921 -10.012552 0 506200 -10.012552 -10.012552 0.024391139 -0.020463759 0.058509638 0.035127536 -10.012552 0 506300 -10.012552 -10.012552 0.0068213209 -0.021718189 0.039053722 0.0031284299 -10.012552 0 506400 -10.012552 -10.012552 0.014929998 0.0020550157 0.028129108 0.01460587 -10.012552 0 506500 -10.012552 -10.012552 -0.0010009555 -0.0028348371 -0.0021314029 0.0019633734 -10.012552 0 506600 -10.012552 -10.012552 0.00023347436 -0.00041256237 0.00056248803 0.00055049742 -10.012552 0 506700 -10.012552 -10.012552 0.0011612179 0.00050954805 0.0010226443 0.0019514614 -10.012552 0 506745 -10.012552 -10.012552 -5.5796932e-05 -0.00011356687 3.9346883e-05 -9.317081e-05 -10.012552 0 Loop time of 10.8554 on 1 procs for 992 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0121209764 -10.0125524331 -10.0125524331 Force two-norm initial, final = 0.0745298 4.07357e-07 Force max component initial, final = 0.0727304 2.97617e-07 Final line search alpha, max atom move = 1 2.97617e-07 Iterations, force evaluations = 992 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 96.40 Neigh | 0.075454 | 0.075454 | 0.075454 | 0.0 | 0.70 Comm | 0.065015 | 0.065015 | 0.065015 | 0.0 | 0.60 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.02 Other | | 0.2482 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506745 -10.016107 -10.016107 -6.7870449 -0.5282989 -0.23209706 -19.600739 -10.016107 0 506800 -10.016312 -10.016312 0.12194713 1.3967582 0.45326491 -1.4841817 -10.016312 0 506900 -10.016321 -10.016321 0.0096136128 0.063049076 0.025676994 -0.059885231 -10.016321 0 507000 -10.016321 -10.016321 -0.0036217057 -0.0032498859 0.014037602 -0.021652833 -10.016321 0 507100 -10.016321 -10.016321 -0.039831557 -0.036309714 -0.040225741 -0.042959217 -10.016321 0 507200 -10.016321 -10.016321 -0.00084587124 -0.0036957581 -0.0029584824 0.0041166268 -10.016321 0 507300 -10.016321 -10.016321 0.0010812468 0.00058875154 -0.00030327559 0.0029582645 -10.016321 0 507400 -10.016321 -10.016321 0.00014758261 0.0001275636 0.00017841204 0.00013677219 -10.016321 0 507500 -10.016321 -10.016321 3.9697292e-07 -5.5069544e-07 2.6074464e-06 -8.6583225e-07 -10.016321 0 507506 -10.016321 -10.016321 2.2782544e-06 1.9110828e-06 2.7632262e-06 2.1604541e-06 -10.016321 0 Loop time of 8.27507 on 1 procs for 761 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0161065168 -10.0163208287 -10.0163208287 Force two-norm initial, final = 0.0526531 1.04902e-08 Force max component initial, final = 0.0513727 7.24051e-09 Final line search alpha, max atom move = 1 7.24051e-09 Iterations, force evaluations = 761 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.919 | 7.919 | 7.919 | 0.0 | 95.70 Neigh | 0.012761 | 0.012761 | 0.012761 | 0.0 | 0.15 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 1.29 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.02 Other | | 0.2345 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 507506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507506 -10.017712 -10.017712 -2.5988735 -1.476763 1.1777984 -7.4976557 -10.017712 0 507600 -10.017742 -10.017742 0.01140008 0.014169161 0.010662231 0.0093688477 -10.017742 0 507700 -10.017742 -10.017742 0.00038631617 -0.0065093532 0.0072156823 0.00045261945 -10.017742 0 507800 -10.017742 -10.017742 0.000636255 0.0097156721 -0.0055974913 -0.0022094158 -10.017742 0 507900 -10.017742 -10.017742 -0.00040569337 -0.0047481251 0.0031063572 0.00042468784 -10.017742 0 508000 -10.017742 -10.017742 0.0006370904 -0.00034193923 0.0015605329 0.00069267757 -10.017742 0 508087 -10.017742 -10.017742 -1.0739676e-05 -4.9158869e-05 2.3918034e-05 -6.9781936e-06 -10.017742 0 Loop time of 8.05307 on 1 procs for 581 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0177115129 -10.0177418511 -10.0177418511 Force two-norm initial, final = 0.0207356 1.81579e-07 Force max component initial, final = 0.0196458 1.28797e-07 Final line search alpha, max atom move = 1 1.28797e-07 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.795 | 7.795 | 7.795 | 0.0 | 96.79 Neigh | 0.016769 | 0.016769 | 0.016769 | 0.0 | 0.21 Comm | 0.055335 | 0.055335 | 0.055335 | 0.0 | 0.69 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.02 Other | | 0.1845 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 508087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508087 -10.016537 -10.016537 2.3170594 -2.44972 2.4399379 6.9609602 -10.016537 0 508100 -10.016555 -10.016555 -0.14940808 0.279607 -0.38431455 -0.34351669 -10.016555 0 508200 -10.01656 -10.01656 -0.20326128 -0.36785707 -0.13884292 -0.10308384 -10.01656 0 508300 -10.01656 -10.01656 0.03049523 0.019232064 0.0085185427 0.063735083 -10.01656 0 508400 -10.01656 -10.01656 -0.0087385174 -0.037134743 -0.022543085 0.033462276 -10.01656 0 508500 -10.01656 -10.01656 -0.0017557569 -0.002901544 -0.0019106322 -0.0004550945 -10.01656 0 508600 -10.01656 -10.01656 -5.8646088e-05 4.6110943e-05 -0.0001452825 -7.6766708e-05 -10.01656 0 508700 -10.01656 -10.01656 -5.961279e-06 -1.6332811e-05 3.8149573e-06 -5.3659831e-06 -10.01656 0 508737 -10.01656 -10.01656 1.8156215e-07 -3.3272328e-07 7.2256686e-08 8.0515303e-07 -10.01656 0 Loop time of 7.77775 on 1 procs for 650 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0165365817 -10.0165603065 -10.0165603065 Force two-norm initial, final = 0.0207368 2.73963e-09 Force max component initial, final = 0.0182378 2.10945e-09 Final line search alpha, max atom move = 1 2.10945e-09 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5143 | 7.5143 | 7.5143 | 0.0 | 96.61 Neigh | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.28 Comm | 0.0673 | 0.0673 | 0.0673 | 0.0 | 0.87 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.02 Other | | 0.1724 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 508737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508737 -10.013029 -10.013029 6.5847918 -3.1982148 3.5775577 19.375032 -10.013029 0 508800 -10.01321 -10.01321 0.19559489 0.23338778 0.16396057 0.18943631 -10.01321 0 508900 -10.013213 -10.013213 -0.03113579 -0.062726194 0.1269021 -0.15758328 -10.013213 0 509000 -10.013213 -10.013213 -0.077979475 -0.14109751 -0.089209839 -0.0036310734 -10.013213 0 509100 -10.013213 -10.013213 -0.0057346927 -0.013074913 -0.020535445 0.01640628 -10.013213 0 509200 -10.013213 -10.013213 -0.0002502281 -0.0010442296 -0.0005980879 0.0008916332 -10.013213 0 509300 -10.013213 -10.013213 -0.00090185669 -0.0022433801 -0.0019104335 0.0014482435 -10.013213 0 509400 -10.013213 -10.013213 -0.00016035215 -0.00032150151 -0.00066497217 0.00050541724 -10.013213 0 509500 -10.013213 -10.013213 -5.7462234e-06 -6.8715056e-06 -6.195299e-06 -4.1718655e-06 -10.013213 0 509576 -10.013213 -10.013213 -4.438518e-06 8.0564089e-06 2.3082316e-05 -4.4454279e-05 -10.013213 0 Loop time of 8.81613 on 1 procs for 839 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0130290564 -10.0132131414 -10.0132131414 Force two-norm initial, final = 0.0535257 1.33121e-07 Force max component initial, final = 0.050767 1.16473e-07 Final line search alpha, max atom move = 1 1.16473e-07 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5084 | 8.5084 | 8.5084 | 0.0 | 96.51 Neigh | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.21 Comm | 0.077686 | 0.077686 | 0.077686 | 0.0 | 0.88 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.02 Other | | 0.2094 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 509576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509576 -10.008175 -10.008175 9.3218962 -4.0050056 4.1030855 27.867609 -10.008175 0 509600 -10.008507 -10.008507 -0.96748048 -2.7790767 2.1083115 -2.2316763 -10.008507 0 509700 -10.00854 -10.00854 -0.04668341 -0.022807303 -0.031625409 -0.085617518 -10.00854 0 509800 -10.00854 -10.00854 -0.00025729137 0.0098108334 -0.0031352287 -0.0074474788 -10.00854 0 509900 -10.00854 -10.00854 0.002589265 0.0017652287 0.013940481 -0.0079379149 -10.00854 0 510000 -10.00854 -10.00854 0.00035722468 -0.00021353082 0.00053555822 0.00074964665 -10.00854 0 510100 -10.00854 -10.00854 0.00033366731 0.0010049248 -9.9730389e-06 6.050154e-06 -10.00854 0 510200 -10.00854 -10.00854 -0.00034639047 -0.00015151681 -0.0005091577 -0.00037849688 -10.00854 0 510300 -10.00854 -10.00854 1.2117137e-05 5.2147069e-05 4.4554075e-05 -6.0349734e-05 -10.00854 0 510327 -10.00854 -10.00854 -3.175773e-07 -1.1511548e-05 1.1658611e-05 -1.0997951e-06 -10.00854 0 Loop time of 8.30341 on 1 procs for 751 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0081752646 -10.0085401857 -10.0085401857 Force two-norm initial, final = 0.076328 5.33165e-08 Force max component initial, final = 0.0730362 3.05625e-08 Final line search alpha, max atom move = 0.5 1.52812e-08 Iterations, force evaluations = 751 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9499 | 7.9499 | 7.9499 | 0.0 | 95.74 Neigh | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.23 Comm | 0.080607 | 0.080607 | 0.080607 | 0.0 | 0.97 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.18 Other | | 0.2388 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510327 -10.002896 -10.002896 10.697638 -3.9471226 4.2553131 31.784723 -10.002896 0 510400 -10.003348 -10.003348 -0.19915166 -0.12786241 -0.53975219 0.07015964 -10.003348 0 510500 -10.003357 -10.003357 -0.26208145 -0.31283416 -0.017467512 -0.45594268 -10.003357 0 510600 -10.003357 -10.003357 0.019571793 0.015814981 -0.0037727934 0.046673191 -10.003357 0 510700 -10.003357 -10.003357 -0.0021123401 0.0072381371 -0.017174681 0.0035995233 -10.003357 0 510800 -10.003357 -10.003357 0.0029824846 0.0027387807 0.0022001307 0.0040085425 -10.003357 0 510900 -10.003357 -10.003357 0.0028289898 0.0027188955 0.0031344651 0.0026336089 -10.003357 0 511000 -10.003357 -10.003357 0.0013096264 -7.6829883e-05 0.00038029152 0.0036254176 -10.003357 0 511100 -10.003357 -10.003357 -7.5749269e-05 -5.6500239e-06 -0.00012241478 -9.9183006e-05 -10.003357 0 511200 -10.003357 -10.003357 1.9907788e-06 1.0211008e-05 1.286298e-05 -1.7101651e-05 -10.003357 0 511300 -10.003357 -10.003357 -1.8953596e-07 -1.544893e-07 -2.382236e-07 -1.7589498e-07 -10.003357 0 511394 -10.003357 -10.003357 -2.2438402e-10 1.7230988e-08 -1.4235407e-08 -3.6687322e-09 -10.003357 0 Loop time of 12.4698 on 1 procs for 1067 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0028957733 -10.0033568489 -10.0033568489 Force two-norm initial, final = 0.0866775 6.5758e-11 Force max component initial, final = 0.0833294 4.51979e-11 Final line search alpha, max atom move = 1 4.51979e-11 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.982 | 11.982 | 11.982 | 0.0 | 96.09 Neigh | 0.052171 | 0.052171 | 0.052171 | 0.0 | 0.42 Comm | 0.082907 | 0.082907 | 0.082907 | 0.0 | 0.66 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.02 Other | | 0.3501 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 511394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511394 -9.9978269 -9.9978269 10.544875 -4.0078318 3.956478 31.685978 -9.9978269 0 511400 -9.9981272 -9.9981272 -6.1656438 -11.389391 -7.1847951 0.077254727 -9.9981272 0 511500 -9.9982733 -9.9982733 0.05509503 -0.02906202 0.28013901 -0.085791903 -9.9982733 0 511600 -9.9982757 -9.9982757 -0.029947946 -0.027184524 -0.01818133 -0.044477985 -9.9982757 0 511700 -9.9982757 -9.9982757 0.049572936 0.044679932 0.024354475 0.079684399 -9.9982757 0 511800 -9.9982757 -9.9982757 -0.0014898149 -0.0023349685 -0.0021705444 3.6068074e-05 -9.9982757 0 511900 -9.9982757 -9.9982757 -0.00095812037 -0.00031372396 1.151156e-05 -0.0025721487 -9.9982757 0 512000 -9.9982757 -9.9982757 0.00010102086 0.0001663658 0.0001733606 -3.666383e-05 -9.9982757 0 512098 -9.9982757 -9.9982757 5.6036027e-07 5.0101092e-07 4.8317354e-07 6.9689636e-07 -9.9982757 0 Loop time of 7.0903 on 1 procs for 704 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.997826889 -9.99827574426 -9.99827574426 Force two-norm initial, final = 0.0863337 3.90081e-09 Force max component initial, final = 0.0831027 1.82766e-09 Final line search alpha, max atom move = 0.5 9.13828e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8369 | 6.8369 | 6.8369 | 0.0 | 96.43 Neigh | 0.011077 | 0.011077 | 0.011077 | 0.0 | 0.16 Comm | 0.076005 | 0.076005 | 0.076005 | 0.0 | 1.07 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.02 Other | | 0.1645 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 512098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512098 -9.9932822 -9.9932822 9.6605582 -3.5756365 3.4778397 29.079471 -9.9932822 0 512100 -9.9933049 -9.9933049 -0.13145441 1.8529541 1.4470479 -3.6943652 -9.9933049 0 512200 -9.9936587 -9.9936587 0.025539302 -0.01042801 0.052335053 0.034710862 -9.9936587 0 512300 -9.9936589 -9.9936589 0.044209486 0.046228618 0.036529941 0.0498699 -9.9936589 0 512400 -9.993659 -9.993659 -0.0003185119 -0.00083422646 0.0017020976 -0.0018234069 -9.993659 0 512500 -9.993659 -9.993659 -0.00016724136 -0.00036060519 4.1439731e-05 -0.00018255863 -9.993659 0 512532 -9.993659 -9.993659 -0.00029095956 -0.00073590835 -0.00035093685 0.00021396653 -9.993659 0 Loop time of 4.33327 on 1 procs for 434 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99328222204 -9.99365896872 -9.99365896872 Force two-norm initial, final = 0.0791523 2.2681e-06 Force max component initial, final = 0.0762961 1.93167e-06 Final line search alpha, max atom move = 1 1.93167e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1439 | 4.1439 | 4.1439 | 0.0 | 95.63 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.40 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 1.42 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.02 Other | | 0.1091 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 512532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512532 -9.9894273 -9.9894273 8.3414449 -3.038111 2.8908135 25.171632 -9.9894273 0 512600 -9.9897046 -9.9897046 0.41208549 0.61286105 2.0625721 -1.4391766 -9.9897046 0 512700 -9.9897085 -9.9897085 0.0074016557 0.0083363833 0.013384784 0.00048379994 -9.9897085 0 512800 -9.9897086 -9.9897086 0.01631554 0.01423737 0.0034378513 0.031271399 -9.9897086 0 512900 -9.9897086 -9.9897086 0.00069954193 0.00060110864 0.0021643432 -0.00066682602 -9.9897086 0 513000 -9.9897086 -9.9897086 0.0001166859 -0.00019969041 0.00043480212 0.00011494598 -9.9897086 0 513074 -9.9897086 -9.9897086 6.6081755e-05 9.3558293e-05 6.1446963e-05 4.3240008e-05 -9.9897086 0 Loop time of 5.76296 on 1 procs for 542 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98942734679 -9.98970855989 -9.98970855989 Force two-norm initial, final = 0.0684487 3.15832e-07 Force max component initial, final = 0.0660671 2.45653e-07 Final line search alpha, max atom move = 1 2.45653e-07 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5209 | 5.5209 | 5.5209 | 0.0 | 95.80 Neigh | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.30 Comm | 0.061167 | 0.061167 | 0.061167 | 0.0 | 1.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.02 Other | | 0.1622 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513074 -9.986328 -9.986328 6.8025393 -2.5988177 2.2749263 20.731509 -9.986328 0 513100 -9.9864975 -9.9864975 2.4794054 7.1050918 0.97463464 -0.64151033 -9.9864975 0 513200 -9.9865161 -9.9865161 -0.011040988 -0.18732761 0.1444032 0.0098014417 -9.9865161 0 513300 -9.9865161 -9.9865161 0.0028724304 0.0016462947 -0.0037329726 0.010703969 -9.9865161 0 513400 -9.9865161 -9.9865161 0.00018915573 0.00018420523 0.00020490202 0.00017835993 -9.9865161 0 513408 -9.9865161 -9.9865161 -6.1209394e-05 -0.00011452517 -0.00011550605 4.6403036e-05 -9.9865161 0 Loop time of 3.81615 on 1 procs for 334 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98632803923 -9.98651611411 -9.98651611411 Force two-norm initial, final = 0.0563379 5.24337e-07 Force max component initial, final = 0.0544309 3.03338e-07 Final line search alpha, max atom move = 1 3.03338e-07 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6556 | 3.6556 | 3.6556 | 0.0 | 95.79 Neigh | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.86 Comm | 0.046035 | 0.046035 | 0.046035 | 0.0 | 1.21 Output | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.08003 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 513408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513408 -9.9840112 -9.9840112 5.0143691 -1.9384291 1.6636249 15.317911 -9.9840112 0 513500 -9.9841151 -9.9841151 -0.34324953 -0.42115158 -0.41889081 -0.18970621 -9.9841151 0 513600 -9.9841161 -9.9841161 0.041737068 0.04285295 -0.022462283 0.10482054 -9.9841161 0 513700 -9.9841168 -9.9841168 -0.037935456 0.46352055 -0.17134196 -0.40598495 -9.9841168 0 513800 -9.9841172 -9.9841172 0.00034890079 -4.277118e-05 0.0009071757 0.00018229784 -9.9841172 0 513900 -9.9841172 -9.9841172 -0.00076276634 -0.0010663198 0.00035068897 -0.0015726682 -9.9841172 0 514000 -9.9841172 -9.9841172 -0.00022214229 -0.001067566 0.00022301241 0.00017812674 -9.9841172 0 514100 -9.9841172 -9.9841172 0.00082267591 0.00076311342 0.00080284244 0.00090207188 -9.9841172 0 514114 -9.9841172 -9.9841172 -1.1470753e-07 -2.2023396e-07 8.7010002e-07 -9.9398865e-07 -9.9841172 0 Loop time of 8.75423 on 1 procs for 706 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98401117294 -9.98411723092 -9.98411723092 Force two-norm initial, final = 0.041653 2.26294e-07 Force max component initial, final = 0.0402285 5.70515e-08 Final line search alpha, max atom move = 0.5 2.85257e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.394 | 8.394 | 8.394 | 0.0 | 95.88 Neigh | 0.017624 | 0.017624 | 0.017624 | 0.0 | 0.20 Comm | 0.091302 | 0.091302 | 0.091302 | 0.0 | 1.04 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.010025 | 0.010025 | 0.010025 | 0.0 | 0.11 Other | | 0.2411 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 514114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514114 -9.9824704 -9.9824704 3.4492501 -1.0790264 1.1729191 10.253858 -9.9824704 0 514200 -9.9825175 -9.9825175 0.12756316 -0.11564398 0.41048504 0.08784843 -9.9825175 0 514300 -9.982518 -9.982518 -0.062655211 -0.085279557 0.017897932 -0.12058401 -9.982518 0 514400 -9.9825181 -9.9825181 0.07644791 0.16337258 0.060430735 0.0055404173 -9.9825181 0 514500 -9.9825181 -9.9825181 0.014376373 -0.0099179549 -0.0027653348 0.05581241 -9.9825181 0 514600 -9.9825181 -9.9825181 0.00039852213 0.00020961131 0.00041352665 0.00057242843 -9.9825181 0 514700 -9.9825181 -9.9825181 4.4310925e-05 -1.5783788e-05 7.6886059e-05 7.1830503e-05 -9.9825181 0 514734 -9.9825181 -9.9825181 3.9440458e-07 -3.0808248e-07 2.3674046e-07 1.2545557e-06 -9.9825181 0 Loop time of 7.71884 on 1 procs for 620 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.982470357 -9.98251814679 -9.98251814679 Force two-norm initial, final = 0.027828 1.64083e-08 Force max component initial, final = 0.0269346 3.98375e-09 Final line search alpha, max atom move = 0.5 1.99187e-09 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4547 | 7.4547 | 7.4547 | 0.0 | 96.58 Neigh | 0.0071783 | 0.0071783 | 0.0071783 | 0.0 | 0.09 Comm | 0.090782 | 0.090782 | 0.090782 | 0.0 | 1.18 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.1649 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 514734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514734 -9.9817092 -9.9817092 1.5486646 -0.86393153 0.50963486 5.0002905 -9.9817092 0 514800 -9.9817208 -9.9817208 0.045634108 0.046546195 0.046408822 0.043947307 -9.9817208 0 514900 -9.9817209 -9.9817209 -0.0071408484 0.011745518 0.0027921132 -0.035960177 -9.9817209 0 515000 -9.9817209 -9.9817209 -0.00017146259 -0.00037724242 -0.00026560215 0.0001284568 -9.9817209 0 515097 -9.9817209 -9.9817209 -1.1627859e-06 -5.4827267e-06 3.8347413e-06 -1.8403723e-06 -9.9817209 0 Loop time of 4.73124 on 1 procs for 363 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98170916168 -9.98172091082 -9.98172091082 Force two-norm initial, final = 0.0136798 3.14636e-08 Force max component initial, final = 0.0131365 1.44051e-08 Final line search alpha, max atom move = 0.5 7.20255e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6337 | 4.6337 | 4.6337 | 0.0 | 97.94 Neigh | 0.005827 | 0.005827 | 0.005827 | 0.0 | 0.12 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.44 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.06994 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 515097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515097 -9.9817184 -9.9817184 0.077510055 0.14141009 0.0068971016 0.084222975 -9.9817184 0 515100 -9.9817184 -9.9817184 0.046212613 0.024102514 0.00049786242 0.11403746 -9.9817184 0 515200 -9.9817184 -9.9817184 -0.0027612604 -0.0015436408 -0.0013697122 -0.0053704282 -9.9817184 0 515300 -9.9817184 -9.9817184 2.0987434e-05 0.0019250134 0.00012847188 -0.0019905229 -9.9817184 0 515400 -9.9817184 -9.9817184 0.00028612183 0.00053583407 0.00017690753 0.0001456239 -9.9817184 0 515452 -9.9817184 -9.9817184 4.2877309e-08 3.5455683e-07 -7.3508208e-08 -1.524167e-07 -9.9817184 0 Loop time of 3.76874 on 1 procs for 355 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98171842803 -9.98171843088 -9.98171843088 Force two-norm initial, final = 0.000434102 1.62677e-07 Force max component initial, final = 0.000371531 3.79735e-08 Final line search alpha, max atom move = 0.5 1.89868e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.608 | 3.608 | 3.608 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063106 | 0.063106 | 0.063106 | 0.0 | 1.67 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.02 Other | | 0.09691 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515452 -9.9825022 -9.9825022 -1.5478958 0.69690197 -0.50507654 -4.8355127 -9.9825022 0 515500 -9.9825128 -9.9825128 -0.50832943 -0.59294584 -0.095228728 -0.83681373 -9.9825128 0 515600 -9.9825134 -9.9825134 -0.0017976646 0.019547013 -0.0018987351 -0.023041271 -9.9825134 0 515700 -9.9825135 -9.9825135 0.0027035996 0.0049639716 0.0025089507 0.00063787647 -9.9825135 0 515800 -9.9825135 -9.9825135 0.013095494 0.012090717 0.010977402 0.016218363 -9.9825135 0 515834 -9.9825135 -9.9825135 -4.0730801e-05 2.6905641e-05 4.3571042e-05 -0.00019266909 -9.9825135 0 Loop time of 4.5913 on 1 procs for 382 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98250222779 -9.98251345577 -9.98251345577 Force two-norm initial, final = 0.0131712 9.61841e-07 Force max component initial, final = 0.0127045 5.06208e-07 Final line search alpha, max atom move = 0.5 2.53104e-07 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4836 | 4.4836 | 4.4836 | 0.0 | 97.65 Neigh | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.04 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 0.44 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.01 Other | | 0.08451 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 515834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515834 -9.9840643 -9.9840643 -3.1282309 1.117972 -0.93147524 -9.5711895 -9.9840643 0 515900 -9.9841061 -9.9841061 -0.2407089 -0.89149542 -0.071186023 0.24055473 -9.9841061 0 516000 -9.9841086 -9.9841086 -0.34990161 -0.50808607 -0.25389048 -0.28772829 -9.9841086 0 516100 -9.9841092 -9.9841092 -0.12133307 -0.092629932 -0.1816863 -0.089682966 -9.9841092 0 516200 -9.9841093 -9.9841093 0.031102397 0.039868147 0.043231416 0.010207628 -9.9841093 0 516300 -9.9841093 -9.9841093 3.0666488e-05 0.003616801 0.0022614989 -0.0057863004 -9.9841093 0 516400 -9.9841093 -9.9841093 -0.001496681 0.0011039268 0.0018507203 -0.0074446902 -9.9841093 0 516500 -9.9841093 -9.9841093 0.0025578065 0.00031773209 0.0012256436 0.0061300439 -9.9841093 0 516547 -9.9841093 -9.9841093 -3.4609392e-06 -2.0059618e-05 1.5982011e-05 -6.30521e-06 -9.9841093 0 Loop time of 9.44504 on 1 procs for 713 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98406434493 -9.98410934927 -9.98410934927 Force two-norm initial, final = 0.0259669 4.33442e-07 Force max component initial, final = 0.025145 7.16586e-08 Final line search alpha, max atom move = 0.5 3.58293e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1714 | 9.1714 | 9.1714 | 0.0 | 97.10 Neigh | 0.00529 | 0.00529 | 0.00529 | 0.0 | 0.06 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 1.08 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.02 Other | | 0.1647 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 516547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516547 -9.9864063 -9.9864063 -4.6530241 1.7374138 -1.5463376 -14.150149 -9.9864063 0 516600 -9.9865045 -9.9865045 0.045848535 0.035520512 -0.020269875 0.12229497 -9.9865045 0 516700 -9.9865059 -9.9865059 0.0064300117 0.0092549889 -0.012332286 0.022367332 -9.9865059 0 516800 -9.9865059 -9.9865059 -0.007978205 -0.0040430652 -0.003377503 -0.016514047 -9.9865059 0 516900 -9.9865059 -9.9865059 0.00013491902 -0.0013434835 -0.0058831077 0.0076313482 -9.9865059 0 517000 -9.9865059 -9.9865059 4.8759723e-05 -3.6151887e-05 -0.00021977281 0.00040220387 -9.9865059 0 517100 -9.9865059 -9.9865059 -5.3113683e-05 -0.00014112628 -4.2746219e-05 2.4531448e-05 -9.9865059 0 517176 -9.9865059 -9.9865059 2.4807477e-05 8.6770818e-05 -4.9111995e-05 3.6763607e-05 -9.9865059 0 Loop time of 7.75245 on 1 procs for 629 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98640632172 -9.98650593974 -9.98650593974 Force two-norm initial, final = 0.0384551 2.86233e-07 Force max component initial, final = 0.0371695 2.27876e-07 Final line search alpha, max atom move = 1 2.27876e-07 Iterations, force evaluations = 629 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4855 | 7.4855 | 7.4855 | 0.0 | 96.56 Neigh | 0.024522 | 0.024522 | 0.024522 | 0.0 | 0.32 Comm | 0.052155 | 0.052155 | 0.052155 | 0.0 | 0.67 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.23 Other | | 0.1723 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 517176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517176 -9.9895208 -9.9895208 -5.9370599 2.3409309 -1.8541615 -18.297949 -9.9895208 0 517200 -9.9896729 -9.9896729 0.30794844 0.26464108 0.30996403 0.3492402 -9.9896729 0 517300 -9.9896925 -9.9896925 -0.038264032 0.073522585 0.05830761 -0.24662229 -9.9896925 0 517400 -9.9896927 -9.9896927 -0.012498958 -0.0092620248 -0.0080831613 -0.020151687 -9.9896927 0 517500 -9.9896927 -9.9896927 -0.0044770874 -0.0038457825 -0.0038094613 -0.0057760183 -9.9896927 0 517600 -9.9896927 -9.9896927 0.0017802991 0.0061216208 0.00059510517 -0.0013758285 -9.9896927 0 517700 -9.9896927 -9.9896927 0.00012815095 0.00029776949 -2.4360298e-05 0.00011104367 -9.9896927 0 517800 -9.9896927 -9.9896927 0.00014331025 8.2363067e-05 0.0001948676 0.00015270009 -9.9896927 0 517900 -9.9896927 -9.9896927 -7.6779399e-06 -2.0341526e-05 1.0941424e-05 -1.3633718e-05 -9.9896927 0 518000 -9.9896927 -9.9896927 -5.6890833e-06 -8.2870252e-06 2.0268665e-06 -1.0807091e-05 -9.9896927 0 518047 -9.9896927 -9.9896927 4.387118e-06 4.2905545e-06 1.8256108e-05 -9.3853087e-06 -9.9896927 0 Loop time of 11.7668 on 1 procs for 871 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98952080825 -9.9896927291 -9.9896927291 Force two-norm initial, final = 0.0497303 5.66171e-08 Force max component initial, final = 0.048055 4.79334e-08 Final line search alpha, max atom move = 1 4.79334e-08 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 96.70 Neigh | 0.013858 | 0.013858 | 0.013858 | 0.0 | 0.12 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 1.11 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0022519 | 0.0022519 | 0.0022519 | 0.0 | 0.02 Other | | 0.2408 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 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 : 518047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518047 -9.9933841 -9.9933841 -7.4238888 2.4908957 -2.5431306 -22.219431 -9.9933841 0 518100 -9.9936301 -9.9936301 -0.36191907 -0.68514868 0.39028741 -0.79089595 -9.9936301 0 518200 -9.9936373 -9.9936373 0.43946819 0.096322299 0.60601637 0.6160659 -9.9936373 0 518300 -9.9936393 -9.9936393 0.2811373 0.38754489 0.35036824 0.10549877 -9.9936393 0 518400 -9.9936405 -9.9936405 0.34048678 1.1451771 -0.47582375 0.35210699 -9.9936405 0 518500 -9.9936411 -9.9936411 -0.016426541 -0.0045041838 0.0010094042 -0.045784844 -9.9936411 0 518600 -9.9936411 -9.9936411 0.0010126614 0.0039074373 -0.0063629964 0.0054935433 -9.9936411 0 518700 -9.9936411 -9.9936411 0.00014831974 0.00052687941 -2.7790058e-05 -5.4130126e-05 -9.9936411 0 518753 -9.9936411 -9.9936411 -4.6791913e-08 -2.0125744e-07 1.3206696e-08 4.7675006e-08 -9.9936411 0 Loop time of 6.90951 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99338411782 -9.99364114083 -9.99364114083 Force two-norm initial, final = 0.0603544 5.37322e-08 Force max component initial, final = 0.0583381 1.34301e-08 Final line search alpha, max atom move = 0.5 6.71504e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6178 | 6.6178 | 6.6178 | 0.0 | 95.78 Neigh | 0.060791 | 0.060791 | 0.060791 | 0.0 | 0.88 Comm | 0.096132 | 0.096132 | 0.096132 | 0.0 | 1.39 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.03 Other | | 0.1323 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 518753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518753 -9.9979139 -9.9979139 -8.4001256 3.0166399 -2.9395627 -25.277454 -9.9979139 0 518800 -9.9982426 -9.9982426 -0.29708038 -0.33159223 -0.44149054 -0.11815835 -9.9982426 0 518900 -9.9982539 -9.9982539 0.013681239 0.069081994 -0.0010044333 -0.027033844 -9.9982539 0 519000 -9.9982545 -9.9982545 0.11514707 0.18286687 0.056539654 0.10603469 -9.9982545 0 519100 -9.9982546 -9.9982546 -0.024924623 -0.08081527 -0.0009407723 0.0069821745 -9.9982546 0 519200 -9.9982547 -9.9982547 -3.9356405e-05 -0.00077247316 0.0027458931 -0.0020914891 -9.9982547 0 519283 -9.9982547 -9.9982547 0.00022359619 0.0011616428 0.0014471578 -0.001938012 -9.9982547 0 Loop time of 7.16022 on 1 procs for 530 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99791393617 -9.99825473208 -9.99825473208 Force two-norm initial, final = 0.0687357 7.27743e-06 Force max component initial, final = 0.0663455 5.08684e-06 Final line search alpha, max atom move = 1 5.08684e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8086 | 6.8086 | 6.8086 | 0.0 | 95.09 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.29 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.50 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.25 Other | | 0.205 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519283 -10.002931 -10.002931 -9.096503 3.2503294 -3.321023 -27.218815 -10.002931 0 519300 -10.003275 -10.003275 0.31974654 2.2907769 -0.90943115 -0.42210609 -10.003275 0 519400 -10.003334 -10.003334 -0.086953264 0.026683507 -0.32157927 0.03403597 -10.003334 0 519500 -10.003334 -10.003334 0.082179221 0.21530034 -0.02659848 0.057835802 -10.003334 0 519600 -10.003334 -10.003334 -0.12825549 -0.059583705 -0.065097164 -0.2600856 -10.003334 0 519700 -10.003334 -10.003334 -0.0028854639 0.00519679 0.0043343257 -0.018187507 -10.003334 0 519800 -10.003334 -10.003334 -0.00063329582 -0.0043443695 -0.005798256 0.008242738 -10.003334 0 519900 -10.003334 -10.003334 -0.00016297539 -0.001379803 0.0021789748 -0.001288098 -10.003334 0 520000 -10.003334 -10.003334 0.00079856876 -0.00024897206 -0.00031073144 0.0029554098 -10.003334 0 520100 -10.003334 -10.003334 -1.7307879e-05 1.5854089e-05 1.242042e-05 -8.0198148e-05 -10.003334 0 520155 -10.003334 -10.003334 2.6147493e-06 -2.1494417e-06 -1.6627079e-06 1.1656397e-05 -10.003334 0 Loop time of 9.31871 on 1 procs for 872 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0029310853 -10.0033343164 -10.0033343164 Force two-norm initial, final = 0.0740675 4.50987e-08 Force max component initial, final = 0.0714147 3.05847e-08 Final line search alpha, max atom move = 1 3.05847e-08 Iterations, force evaluations = 872 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8878 | 8.8878 | 8.8878 | 0.0 | 95.38 Neigh | 0.032439 | 0.032439 | 0.032439 | 0.0 | 0.35 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 1.26 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.01 Modify | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.04 Other | | 0.2764 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 520155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520155 -10.008102 -10.008102 -9.2961563 3.2807637 -3.5711982 -27.598034 -10.008102 0 520200 -10.0085 -10.0085 -3.4536047 -1.3565593 -3.867711 -5.136544 -10.0085 0 520300 -10.008516 -10.008516 0.46276109 0.44928568 0.42141229 0.51758529 -10.008516 0 520400 -10.008517 -10.008517 0.02258006 0.12116048 -0.0013649921 -0.052055309 -10.008517 0 520500 -10.008517 -10.008517 -0.033365911 0.0092975114 -0.047142489 -0.062252756 -10.008517 0 520600 -10.008517 -10.008517 0.018640726 -0.033337297 0.077325983 0.011933492 -10.008517 0 520700 -10.008517 -10.008517 0.00021023296 -0.0022120507 0.0018689824 0.00097376724 -10.008517 0 520800 -10.008517 -10.008517 -1.9898957e-05 -3.4741683e-05 -5.2325373e-05 2.7370186e-05 -10.008517 0 520859 -10.008517 -10.008517 9.1781781e-06 -4.9707591e-06 2.5355855e-05 7.1494378e-06 -10.008517 0 Loop time of 7.64888 on 1 procs for 704 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0081017355 -10.0085166923 -10.0085166923 Force two-norm initial, final = 0.0751313 1.08458e-07 Force max component initial, final = 0.0723816 6.64803e-08 Final line search alpha, max atom move = 0.5 3.32402e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2324 | 7.2324 | 7.2324 | 0.0 | 94.56 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.50 Comm | 0.1502 | 0.1502 | 0.1502 | 0.0 | 1.96 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.01 Modify | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.03 Other | | 0.2246 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 520859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520859 -10.01287 -10.01287 -8.1684814 3.385342 -3.5447487 -24.346038 -10.01287 0 520900 -10.01318 -10.01318 0.89149348 0.5639073 1.2045095 0.90606362 -10.01318 0 521000 -10.013195 -10.013195 0.27372181 0.68626572 0.46205291 -0.3271532 -10.013195 0 521100 -10.0132 -10.0132 0.23105444 0.37727933 0.085872399 0.23001159 -10.0132 0 521200 -10.013202 -10.013202 -0.18096916 0.14225418 -0.36061741 -0.32454424 -10.013202 0 521300 -10.013204 -10.013204 -0.14623566 -0.21715475 -0.069301081 -0.15225115 -10.013204 0 521400 -10.013204 -10.013204 0.012665916 0.063233252 -0.014543892 -0.010691611 -10.013204 0 521500 -10.013204 -10.013204 0.014907894 -0.013454893 0.025816071 0.032362504 -10.013204 0 521600 -10.013204 -10.013204 0.011581215 0.0031506896 0.010429968 0.021162986 -10.013204 0 521700 -10.013204 -10.013204 0.00062509643 0.0010431865 -0.00015418399 0.00098628682 -10.013204 0 521800 -10.013204 -10.013204 4.9870842e-05 9.4207019e-05 9.6681737e-06 4.5737332e-05 -10.013204 0 521900 -10.013204 -10.013204 4.1659882e-06 -5.6121228e-06 1.6697806e-06 1.6440307e-05 -10.013204 0 521983 -10.013204 -10.013204 9.8177694e-07 7.1241793e-07 1.116009e-06 1.1169039e-06 -10.013204 0 Loop time of 12.1238 on 1 procs for 1124 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.012870168 -10.0132038064 -10.0132038064 Force two-norm initial, final = 0.0666284 5.18195e-09 Force max component initial, final = 0.0638278 2.92839e-09 Final line search alpha, max atom move = 1 2.92839e-09 Iterations, force evaluations = 1124 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.582 | 11.582 | 11.582 | 0.0 | 95.53 Neigh | 0.015765 | 0.015765 | 0.015765 | 0.0 | 0.13 Comm | 0.15721 | 0.15721 | 0.15721 | 0.0 | 1.30 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Modify | 0.0045114 | 0.0045114 | 0.0045114 | 0.0 | 0.04 Other | | 0.3637 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 521983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521983 -10.016396 -10.016396 -5.8911296 3.0946233 -3.1693163 -17.598696 -10.016396 0 522000 -10.016547 -10.016547 -1.7254234 -1.5976416 -0.2809239 -3.2977048 -10.016547 0 522100 -10.016566 -10.016566 0.3274882 -0.41495964 0.78676176 0.61066247 -10.016566 0 522200 -10.016569 -10.016569 0.043278256 -0.22039222 0.20411071 0.14611628 -10.016569 0 522300 -10.01657 -10.01657 -0.032709532 0.078078192 -0.17068436 -0.0055224325 -10.01657 0 522400 -10.01657 -10.01657 -0.045654121 -0.03501613 -0.043935979 -0.058010254 -10.01657 0 522500 -10.01657 -10.01657 -0.041120576 -0.0067788857 -0.066627648 -0.049955195 -10.01657 0 522600 -10.01657 -10.01657 -6.4763645e-05 0.0039373747 -0.0030844931 -0.0010471725 -10.01657 0 522694 -10.01657 -10.01657 -1.315041e-06 -5.0500952e-05 3.2756647e-05 1.3799182e-05 -10.01657 0 Loop time of 9.29315 on 1 procs for 711 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0163958778 -10.0165700005 -10.0165700005 Force two-norm initial, final = 0.0486753 6.9486e-07 Force max component initial, final = 0.0461231 1.32508e-07 Final line search alpha, max atom move = 0.5 6.62542e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7531 | 8.7531 | 8.7531 | 0.0 | 94.19 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 0.15 Comm | 0.2112 | 0.2112 | 0.2112 | 0.0 | 2.27 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0028603 | 0.0028603 | 0.0028603 | 0.0 | 0.03 Other | | 0.3112 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522694 -10.017759 -10.017759 -2.3813735 2.3374239 -2.48696 -6.9945843 -10.017759 0 522700 -10.017776 -10.017776 -1.3194392 -1.2831755 -1.7231211 -0.95202094 -10.017776 0 522800 -10.017784 -10.017784 -0.14792682 -0.050723015 -0.19853529 -0.19452215 -10.017784 0 522900 -10.017784 -10.017784 -0.031244289 -0.027500942 0.018054182 -0.084286108 -10.017784 0 523000 -10.017784 -10.017784 -0.097433205 -0.14521147 -0.10460228 -0.042485863 -10.017784 0 523100 -10.017785 -10.017785 0.00025617542 -0.0015083347 -0.0014936644 0.0037705255 -10.017785 0 523200 -10.017785 -10.017785 0.00040042522 0.0002962733 0.0043738218 -0.0034688194 -10.017785 0 523300 -10.017785 -10.017785 -1.6534662e-05 3.3293316e-05 -0.00016119018 7.829288e-05 -10.017785 0 523373 -10.017785 -10.017785 1.821524e-06 -5.1797724e-06 -8.3792929e-08 1.0728137e-05 -10.017785 0 Loop time of 8.75067 on 1 procs for 679 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0177594636 -10.0177845405 -10.0177845405 Force two-norm initial, final = 0.0207673 3.8212e-08 Force max component initial, final = 0.0183274 2.81109e-08 Final line search alpha, max atom move = 1 2.81109e-08 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3672 | 8.3672 | 8.3672 | 0.0 | 95.62 Neigh | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 0.10 Comm | 0.088374 | 0.088374 | 0.088374 | 0.0 | 1.01 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.22 Other | | 0.2666 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 523373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523373 -10.016369 -10.016369 2.6830688 1.6806591 -1.215004 7.5835514 -10.016369 0 523400 -10.016396 -10.016396 0.047745996 -1.3771404 -0.26672517 1.7871035 -10.016396 0 523500 -10.016398 -10.016398 0.073131949 0.21218307 -0.060164368 0.067377147 -10.016398 0 523600 -10.016398 -10.016398 0.0052861026 -0.031865878 -0.0029092814 0.050633468 -10.016398 0 523700 -10.016398 -10.016398 0.0031449879 0.0023628089 0.0082207318 -0.0011485769 -10.016398 0 523800 -10.016398 -10.016398 -2.8782816e-05 6.9694935e-05 9.948959e-05 -0.00025553297 -10.016398 0 523900 -10.016398 -10.016398 1.9152771e-05 1.2124427e-05 5.0647204e-05 -5.3133169e-06 -10.016398 0 523991 -10.016398 -10.016398 1.0827011e-05 8.4922354e-06 2.2196733e-06 2.1769123e-05 -10.016398 0 Loop time of 7.47929 on 1 procs for 618 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0163691988 -10.016398428 -10.016398428 Force two-norm initial, final = 0.0210725 6.17621e-08 Force max component initial, final = 0.0198689 5.70338e-08 Final line search alpha, max atom move = 1 5.70338e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0355 | 7.0355 | 7.0355 | 0.0 | 94.07 Neigh | 0.011646 | 0.011646 | 0.011646 | 0.0 | 0.16 Comm | 0.18327 | 0.18327 | 0.18327 | 0.0 | 2.45 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.03 Other | | 0.246 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 523991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523991 -10.012428 -10.012428 7.6239302 0.68330803 0.24853903 21.939944 -10.012428 0 524000 -10.012582 -10.012582 3.6924031 6.1198508 5.980195 -1.0228364 -10.012582 0 524100 -10.012655 -10.012655 -0.51935496 -0.76926764 -0.45093138 -0.33786584 -10.012655 0 524200 -10.012656 -10.012656 0.05584369 -0.00062747522 0.10270711 0.065451435 -10.012656 0 524300 -10.012656 -10.012656 0.044025287 0.0072311108 0.012958868 0.11188588 -10.012656 0 524400 -10.012656 -10.012656 0.0005281996 -0.0011031368 0.00030700876 0.0023807268 -10.012656 0 524500 -10.012656 -10.012656 0.00022996953 -0.00047308138 0.0011218755 4.1114473e-05 -10.012656 0 524564 -10.012656 -10.012656 7.8053743e-05 -0.00022888836 0.00041352994 4.9519654e-05 -10.012656 0 Loop time of 5.40389 on 1 procs for 573 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0124280821 -10.0126563083 -10.0126563083 Force two-norm initial, final = 0.0589085 1.24996e-06 Force max component initial, final = 0.0574881 1.08382e-06 Final line search alpha, max atom move = 1 1.08382e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1514 | 5.1514 | 5.1514 | 0.0 | 95.33 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 0.25 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 1.56 Output | 0.014463 | 0.014463 | 0.014463 | 0.0 | 0.27 Modify | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.05 Other | | 0.1379 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 524564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524564 -10.006841 -10.006841 11.058165 -0.4243501 1.2889876 32.309858 -10.006841 0 524600 -10.007295 -10.007295 -0.26125543 -1.785185 1.756741 -0.75532232 -10.007295 0 524700 -10.007318 -10.007318 -0.7101701 -1.3561718 0.3715534 -1.1458919 -10.007318 0 524800 -10.007319 -10.007319 -0.082091375 -0.16633781 -0.16150404 0.081567727 -10.007319 0 524900 -10.00732 -10.00732 -0.046971798 0.054869153 -0.14878849 -0.046996055 -10.00732 0 525000 -10.00732 -10.00732 0.037722182 0.015496289 0.061855457 0.0358148 -10.00732 0 525100 -10.00732 -10.00732 -6.5421441e-06 0.00066484095 7.2511155e-05 -0.00075697854 -10.00732 0 525200 -10.00732 -10.00732 -0.00051355544 -0.0009566397 -0.0011379468 0.00055392017 -10.00732 0 525300 -10.00732 -10.00732 -5.6431848e-05 -6.9988271e-05 -3.071561e-05 -6.8591662e-05 -10.00732 0 525400 -10.00732 -10.00732 -2.1997142e-06 8.5413773e-06 -3.2093804e-06 -1.193114e-05 -10.00732 0 525500 -10.00732 -10.00732 7.1390235e-07 1.3627818e-06 4.3674862e-06 -3.5885609e-06 -10.00732 0 525540 -10.00732 -10.00732 6.7515655e-07 6.6628561e-07 4.4621885e-07 9.1296519e-07 -10.00732 0 Loop time of 10.5515 on 1 procs for 976 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0068411008 -10.0073196965 -10.0073196965 Force two-norm initial, final = 0.0868096 3.47557e-09 Force max component initial, final = 0.0846821 2.39264e-09 Final line search alpha, max atom move = 1 2.39264e-09 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.001 | 10.001 | 10.001 | 0.0 | 94.78 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 0.29 Comm | 0.19855 | 0.19855 | 0.19855 | 0.0 | 1.88 Output | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Modify | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.25 Other | | 0.2949 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 525540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525540 -10.000637 -10.000637 12.571666 -1.8283333 1.9574797 37.585852 -10.000637 0 525600 -10.00126 -10.00126 0.57683226 -2.1885695 0.47945839 3.4396079 -10.00126 0 525700 -10.001269 -10.001269 -0.011365724 -0.011212277 -0.011495037 -0.011389859 -10.001269 0 525800 -10.001269 -10.001269 -4.3160599e-05 0.0013028757 0.00057010493 -0.0020024624 -10.001269 0 525900 -10.001269 -10.001269 7.2243331e-05 -5.2511394e-05 0.00010946772 0.00015977367 -10.001269 0 525912 -10.001269 -10.001269 1.4641785e-05 3.9701737e-05 1.3085294e-05 -8.8616747e-06 -10.001269 0 Loop time of 4.41721 on 1 procs for 372 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.000636507 -10.001269162 -10.001269162 Force two-norm initial, final = 0.101166 3.6186e-07 Force max component initial, final = 0.0985478 1.04156e-07 Final line search alpha, max atom move = 0.5 5.20782e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2398 | 4.2398 | 4.2398 | 0.0 | 95.98 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 0.26 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 1.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.03 Other | | 0.09499 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 525912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525912 -9.9945397 -9.9945397 12.89568 -2.3878321 2.1364794 38.938393 -9.9945397 0 526000 -9.9951957 -9.9951957 -0.5264801 -0.57624341 0.051925744 -1.0551226 -9.9951957 0 526100 -9.9951979 -9.9951979 -0.041440135 -0.034166757 0.0075560118 -0.097709661 -9.9951979 0 526200 -9.995198 -9.995198 -0.021063469 -0.059958886 0.013388747 -0.016620266 -9.995198 0 526300 -9.9951981 -9.9951981 -0.0081656697 0.00036680761 -0.01530108 -0.0095627367 -9.9951981 0 526400 -9.9951981 -9.9951981 -0.0063048682 -0.0093551953 -0.004237125 -0.0053222844 -9.9951981 0 526500 -9.9951981 -9.9951981 -0.0088644959 -0.0048293286 -0.0033566818 -0.018407477 -9.9951981 0 526600 -9.9951981 -9.9951981 -0.0011003367 0.0027317815 -0.0047397006 -0.0012930911 -9.9951981 0 526700 -9.9951981 -9.9951981 -0.00011605459 -0.00031340797 -0.00014071328 0.00010595747 -9.9951981 0 526800 -9.9951981 -9.9951981 -1.2956179e-05 -5.8722829e-06 -4.4470729e-05 1.1474474e-05 -9.9951981 0 526896 -9.9951981 -9.9951981 -7.8000988e-07 6.2473731e-07 -2.219827e-06 -7.4493999e-07 -9.9951981 0 Loop time of 9.54473 on 1 procs for 984 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99453967716 -9.9951980694 -9.9951980694 Force two-norm initial, final = 0.104851 8.02003e-09 Force max component initial, final = 0.10214 5.82525e-09 Final line search alpha, max atom move = 1 5.82525e-09 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0948 | 9.0948 | 9.0948 | 0.0 | 95.29 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 0.36 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 1.17 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.01 Modify | 0.019596 | 0.019596 | 0.019596 | 0.0 | 0.21 Other | | 0.2837 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 526896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526896 -9.9925418 -9.9925418 5.1374579 1.1993169 -1.4289055 15.641962 -9.9925418 0 526900 -9.992558 -9.992558 -7.1590354 -13.51073 -13.045756 5.0793791 -9.992558 0 527000 -9.9926549 -9.9926549 -0.034602362 -0.054439124 -0.12404173 0.074673767 -9.9926549 0 527100 -9.9926553 -9.9926553 0.0457876 0.071368133 0.028555198 0.037439471 -9.9926553 0 527200 -9.9926553 -9.9926553 0.0084968355 0.01142656 0.003847698 0.010216249 -9.9926553 0 527300 -9.9926553 -9.9926553 -0.0016874798 -0.0023219834 -0.0021092992 -0.00063115683 -9.9926553 0 527400 -9.9926553 -9.9926553 -0.00098594088 -0.001113041 -0.00097408627 -0.00087069533 -9.9926553 0 527500 -9.9926553 -9.9926553 -0.00044487103 -0.00030875225 -0.00019788555 -0.0008279753 -9.9926553 0 527600 -9.9926553 -9.9926553 -1.4011631e-05 0.0005171429 -0.00048571235 -7.346545e-05 -9.9926553 0 527627 -9.9926553 -9.9926553 -7.5665841e-07 7.2023911e-06 1.2109207e-05 -2.1581573e-05 -9.9926553 0 Loop time of 7.71795 on 1 procs for 731 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9925418454 -9.99265531937 -9.99265531937 Force two-norm initial, final = 0.0422711 1.00535e-07 Force max component initial, final = 0.0410501 5.66366e-08 Final line search alpha, max atom move = 0.5 2.83183e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3557 | 7.3557 | 7.3557 | 0.0 | 95.31 Neigh | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.27 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 1.36 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.01 Modify | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.03 Other | | 0.2339 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 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 : 527627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527627 -9.9863377 -9.9863377 12.515257 -2.2374303 1.8069933 37.976209 -9.9863377 0 527700 -9.9869263 -9.9869263 0.17213552 0.38250538 -0.44599826 0.57989945 -9.9869263 0 527800 -9.9869444 -9.9869444 -0.15510332 0.26486854 -0.40686901 -0.32330949 -9.9869444 0 527900 -9.9869468 -9.9869468 -0.14763588 -0.52383032 0.18588861 -0.10496594 -9.9869468 0 528000 -9.9869482 -9.9869482 0.083745019 0.088699691 0.12491011 0.037625259 -9.9869482 0 528100 -9.9869482 -9.9869482 0.010229501 -0.010501038 0.02440687 0.016782671 -9.9869482 0 528200 -9.9869483 -9.9869483 0.017153222 0.024186176 0.0091625559 0.018110935 -9.9869483 0 528300 -9.9869483 -9.9869483 -0.002515831 -0.0028378495 -0.00026857875 -0.0044410648 -9.9869483 0 528400 -9.9869483 -9.9869483 0.00048289854 0.0044227344 -0.0066471175 0.0036730787 -9.9869483 0 528500 -9.9869483 -9.9869483 -0.00049210263 -0.0013873038 0.00078164638 -0.00087065052 -9.9869483 0 528600 -9.9869483 -9.9869483 9.1682264e-05 0.00014851954 1.4957133e-05 0.00011157012 -9.9869483 0 528661 -9.9869483 -9.9869483 -7.8257068e-06 -6.0935509e-05 1.849712e-05 1.8961269e-05 -9.9869483 0 Loop time of 11.6387 on 1 procs for 1034 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98633768398 -9.98694825363 -9.98694825363 Force two-norm initial, final = 0.102183 1.9023e-07 Force max component initial, final = 0.0996837 1.6004e-07 Final line search alpha, max atom move = 1 1.6004e-07 Iterations, force evaluations = 1034 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 94.85 Neigh | 0.078775 | 0.078775 | 0.078775 | 0.0 | 0.68 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 1.32 Output | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Modify | 0.0039823 | 0.0039823 | 0.0039823 | 0.0 | 0.03 Other | | 0.3615 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 528661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528661 -9.9814721 -9.9814721 10.810275 -2.6396735 1.5778846 33.492615 -9.9814721 0 528700 -9.9819145 -9.9819145 0.20014724 -0.40061701 0.031967139 0.9690916 -9.9819145 0 528800 -9.9819497 -9.9819497 0.0033171573 -0.08245505 0.26832741 -0.17592089 -9.9819497 0 528900 -9.9819506 -9.9819506 0.013707891 0.011862187 -0.00089515231 0.030156637 -9.9819506 0 529000 -9.9819507 -9.9819507 0.0017951643 0.0035350774 0.0012100168 0.00064039855 -9.9819507 0 529100 -9.9819507 -9.9819507 -0.004411663 -0.0072947632 -0.0057757362 -0.00016448961 -9.9819507 0 529200 -9.9819507 -9.9819507 -1.4793097e-05 -7.282901e-05 2.3205787e-05 5.2439328e-06 -9.9819507 0 529300 -9.9819507 -9.9819507 -5.7614465e-07 -9.0034855e-07 6.4009532e-08 -8.9209493e-07 -9.9819507 0 529400 -9.9819507 -9.9819507 6.5902863e-09 1.3657423e-09 -2.487214e-10 1.8653838e-08 -9.9819507 0 529443 -9.9819507 -9.9819507 -4.0245277e-08 -3.2509848e-08 -2.5646833e-08 -6.257915e-08 -9.9819507 0 Loop time of 8.56284 on 1 procs for 782 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98147208003 -9.98195067715 -9.98195067715 Force two-norm initial, final = 0.090249 1.98961e-10 Force max component initial, final = 0.0879568 1.6434e-10 Final line search alpha, max atom move = 1 1.6434e-10 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.09 | 8.09 | 8.09 | 0.0 | 94.48 Neigh | 0.02488 | 0.02488 | 0.02488 | 0.0 | 0.29 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 1.62 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Modify | 0.0037053 | 0.0037053 | 0.0037053 | 0.0 | 0.04 Other | | 0.3047 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 529443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529443 -9.9773884 -9.9773884 9.0119287 -2.6173145 1.2142474 28.438853 -9.9773884 0 529500 -9.9777282 -9.9777282 -0.11671032 -0.097393276 -0.2281742 -0.024563485 -9.9777282 0 529600 -9.9777354 -9.9777354 0.10760499 0.050995897 0.1254822 0.14633686 -9.9777354 0 529700 -9.9777356 -9.9777356 0.0039946872 0.0022687215 0.022457063 -0.012741723 -9.9777356 0 529800 -9.9777356 -9.9777356 3.136276e-05 -0.002489466 0.0017421603 0.00084139397 -9.9777356 0 529900 -9.9777356 -9.9777356 -7.6273521e-05 0.00017425963 -7.8015078e-05 -0.00032506512 -9.9777356 0 529912 -9.9777356 -9.9777356 0.00016992266 -0.00018678982 -8.9735483e-05 0.00078629329 -9.9777356 0 Loop time of 5.69935 on 1 procs for 469 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97738840821 -9.97773557533 -9.97773557533 Force two-norm initial, final = 0.0767005 2.14691e-06 Force max component initial, final = 0.074717 2.06579e-06 Final line search alpha, max atom move = 1 2.06579e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3574 | 5.3574 | 5.3574 | 0.0 | 94.00 Neigh | 0.014371 | 0.014371 | 0.014371 | 0.0 | 0.25 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 2.55 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.04 Other | | 0.1796 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 Neighbor list builds = 14 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 : 529912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529912 -9.9740857 -9.9740857 7.3264808 -2.1758787 1.0588471 23.096474 -9.9740857 0 530000 -9.9743175 -9.9743175 -0.29686336 -0.85160841 0.033914541 -0.072896219 -9.9743175 0 530100 -9.9743183 -9.9743183 0.0094141398 0.0034948975 0.02234929 0.0023982317 -9.9743183 0 530200 -9.9743184 -9.9743184 -0.013868036 -0.02471359 -0.0061501913 -0.010740327 -9.9743184 0 530300 -9.9743184 -9.9743184 0.0046707032 0.0066026253 0.0032386282 0.004170856 -9.9743184 0 530355 -9.9743184 -9.9743184 -0.00022890119 -0.00041957964 -0.00011813928 -0.00014898465 -9.9743184 0 Loop time of 5.07066 on 1 procs for 443 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97408565466 -9.97431837293 -9.97431837293 Force two-norm initial, final = 0.0623189 1.26336e-06 Force max component initial, final = 0.0607034 1.10314e-06 Final line search alpha, max atom move = 1 1.10314e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7704 | 4.7704 | 4.7704 | 0.0 | 94.08 Neigh | 0.0072277 | 0.0072277 | 0.0072277 | 0.0 | 0.14 Comm | 0.077812 | 0.077812 | 0.077812 | 0.0 | 1.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.04 Other | | 0.2132 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 530355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530355 -9.9715517 -9.9715517 5.5592174 -1.8615264 0.80335006 17.735829 -9.9715517 0 530400 -9.9716854 -9.9716854 -0.069758205 2.6271471 -0.38634744 -2.4500743 -9.9716854 0 530500 -9.9716905 -9.9716905 -0.19873638 -0.055885385 -0.26060118 -0.27972258 -9.9716905 0 530600 -9.9716906 -9.9716906 0.025782649 0.0057336082 0.03179925 0.039815087 -9.9716906 0 530700 -9.9716907 -9.9716907 -0.013697159 -0.0082804998 -0.018259977 -0.014550999 -9.9716907 0 530800 -9.9716907 -9.9716907 -0.017831218 -0.024948436 -0.015613128 -0.01293209 -9.9716907 0 530876 -9.9716907 -9.9716907 3.9313479e-06 -0.00020520526 0.00012282316 9.4176152e-05 -9.9716907 0 Loop time of 6.08654 on 1 procs for 521 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97155166145 -9.97169066887 -9.97169066887 Force two-norm initial, final = 0.0479058 7.57862e-07 Force max component initial, final = 0.0466289 5.39645e-07 Final line search alpha, max atom move = 1 5.39645e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7767 | 5.7767 | 5.7767 | 0.0 | 94.91 Neigh | 0.013667 | 0.013667 | 0.013667 | 0.0 | 0.22 Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 2.36 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 0.04 Other | | 0.1497 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530876 -9.9697593 -9.9697593 4.0727718 -1.1799721 0.63940245 12.758885 -9.9697593 0 530900 -9.9698239 -9.9698239 -0.083431244 0.060682492 -0.24110815 -0.069868068 -9.9698239 0 531000 -9.9698305 -9.9698305 -0.013178545 -0.065095836 -0.021234816 0.046795017 -9.9698305 0 531100 -9.9698305 -9.9698305 0.00038945482 -0.0013716668 0.00088836834 0.0016516629 -9.9698305 0 531200 -9.9698305 -9.9698305 -0.00010568521 -0.00023732321 -0.00086231254 0.00078258013 -9.9698305 0 531300 -9.9698305 -9.9698305 -0.00011460517 -0.00054063728 -0.00029489243 0.00049171421 -9.9698305 0 531400 -9.9698305 -9.9698305 7.5585156e-09 6.0794976e-08 3.8920909e-08 -7.7040339e-08 -9.9698305 0 531445 -9.9698305 -9.9698305 -1.5851905e-09 -2.8714047e-09 -2.6837075e-09 7.9954064e-10 -9.9698305 0 Loop time of 7.01141 on 1 procs for 569 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96975931894 -9.96983049948 -9.96983049948 Force two-norm initial, final = 0.0344069 1.62222e-11 Force max component initial, final = 0.0335522 7.55244e-12 Final line search alpha, max atom move = 1 7.55244e-12 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6063 | 6.6063 | 6.6063 | 0.0 | 94.22 Neigh | 0.0051038 | 0.0051038 | 0.0051038 | 0.0 | 0.07 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 1.75 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0025003 | 0.0025003 | 0.0025003 | 0.0 | 0.04 Other | | 0.2745 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 531445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531445 -9.9687019 -9.9687019 2.3122307 -0.81092557 0.29088319 7.4567343 -9.9687019 0 531500 -9.9687266 -9.9687266 -0.23786126 -0.87902499 0.0773663 0.088074914 -9.9687266 0 531600 -9.968727 -9.968727 -0.00069582716 -0.0060178933 0.01064204 -0.0067116282 -9.968727 0 531700 -9.968727 -9.968727 0.00048559797 0.0011180865 0.00076373886 -0.00042503149 -9.968727 0 531800 -9.968727 -9.968727 -6.0217263e-06 -5.5524128e-06 -1.5501822e-06 -1.0962584e-05 -9.968727 0 531805 -9.968727 -9.968727 -4.9992315e-08 -5.9668915e-06 3.8767395e-06 1.940175e-06 -9.968727 0 Loop time of 4.99277 on 1 procs for 360 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96870190292 -9.96872698717 -9.96872698717 Force two-norm initial, final = 0.0201391 8.67715e-08 Force max component initial, final = 0.0196126 1.56958e-08 Final line search alpha, max atom move = 0.5 7.84792e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.674 | 4.674 | 4.674 | 0.0 | 93.62 Neigh | 0.0072122 | 0.0072122 | 0.0072122 | 0.0 | 0.14 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 2.07 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.36 Other | | 0.1901 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 531805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531805 -9.9683593 -9.9683593 0.90152607 -0.037604224 0.18427686 2.5579056 -9.9683593 0 531900 -9.9683622 -9.9683622 -0.012270361 0.0026636704 -0.025494532 -0.013980222 -9.9683622 0 532000 -9.9683622 -9.9683622 0.00013638274 -0.00094523691 0.0015035467 -0.00014916152 -9.9683622 0 532100 -9.9683622 -9.9683622 9.0761111e-06 1.3032123e-05 3.2090126e-06 1.0987198e-05 -9.9683622 0 532200 -9.9683622 -9.9683622 5.6166293e-06 5.0161555e-06 6.244265e-06 5.5894675e-06 -9.9683622 0 532300 -9.9683622 -9.9683622 -3.1314697e-07 -2.1527152e-07 -4.131841e-07 -3.1098529e-07 -9.9683622 0 532400 -9.9683622 -9.9683622 2.6661288e-07 3.1316938e-07 1.1479482e-07 3.7187443e-07 -9.9683622 0 532500 -9.9683622 -9.9683622 -1.1665295e-07 -4.7649213e-08 -1.6940422e-07 -1.3290542e-07 -9.9683622 0 532515 -9.9683622 -9.9683622 1.9881222e-10 5.9211721e-09 2.9887182e-10 -5.6236073e-09 -9.9683622 0 Loop time of 7.67372 on 1 procs for 710 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96835933645 -9.96836224621 -9.96836224621 Force two-norm initial, final = 0.00687575 3.45923e-11 Force max component initial, final = 0.00672848 1.5576e-11 Final line search alpha, max atom move = 0.5 7.78802e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2748 | 7.2748 | 7.2748 | 0.0 | 94.80 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.02 Comm | 0.16231 | 0.16231 | 0.16231 | 0.0 | 2.12 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Modify | 0.0029664 | 0.0029664 | 0.0029664 | 0.0 | 0.04 Other | | 0.2316 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 532515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532515 -9.9687282 -9.9687282 -0.75379389 0.24000917 -0.10808513 -2.3933057 -9.9687282 0 532600 -9.9687308 -9.9687308 -0.020317556 -0.016506068 -0.023456583 -0.020990016 -9.9687308 0 532700 -9.9687308 -9.9687308 -0.00023401888 -0.00040411058 -0.0021781435 0.0018801974 -9.9687308 0 532800 -9.9687308 -9.9687308 0.0024465115 0.0027920273 0.0016374063 0.0029101008 -9.9687308 0 532900 -9.9687308 -9.9687308 -0.00067026998 -0.00036434064 -0.00042032621 -0.0012261431 -9.9687308 0 532908 -9.9687308 -9.9687308 -0.00012140978 -0.00015860557 -0.00019612506 -9.498694e-06 -9.9687308 0 Loop time of 4.36052 on 1 procs for 393 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96872815758 -9.96873082287 -9.96873082287 Force two-norm initial, final = 0.00645924 7.07533e-07 Force max component initial, final = 0.00629575 5.15904e-07 Final line search alpha, max atom move = 1 5.15904e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1578 | 4.1578 | 4.1578 | 0.0 | 95.35 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.05 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 1.64 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.05 Other | | 0.1269 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 532908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532908 -9.9698152 -9.9698152 -2.3109806 0.65582332 -0.3192779 -7.2694871 -9.9698152 0 533000 -9.9698387 -9.9698387 -0.14487152 -0.12797138 -0.18471471 -0.12192847 -9.9698387 0 533100 -9.9698392 -9.9698392 0.12665309 0.059116751 0.14288097 0.17796155 -9.9698392 0 533200 -9.9698394 -9.9698394 -0.12805373 -0.074042263 -0.16189379 -0.14822515 -9.9698394 0 533300 -9.9698396 -9.9698396 0.00078480353 -0.022942183 0.049674486 -0.024377893 -9.9698396 0 533400 -9.9698396 -9.9698396 -0.00021301065 -0.0010557729 6.471538e-05 0.00035202555 -9.9698396 0 533500 -9.9698396 -9.9698396 0.001105878 0.0011229681 0.0010540752 0.0011405908 -9.9698396 0 533600 -9.9698396 -9.9698396 -9.7338106e-06 6.5272598e-05 -2.9543648e-05 -6.4930381e-05 -9.9698396 0 533614 -9.9698396 -9.9698396 3.330167e-08 -5.0677591e-08 1.3389654e-07 1.6686062e-08 -9.9698396 0 Loop time of 9.17083 on 1 procs for 706 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96981518731 -9.96983964758 -9.96983964758 Force two-norm initial, final = 0.0195882 8.74377e-09 Force max component initial, final = 0.0191222 2.22651e-09 Final line search alpha, max atom move = 0.5 1.11326e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6946 | 8.6946 | 8.6946 | 0.0 | 94.81 Neigh | 0.0050766 | 0.0050766 | 0.0050766 | 0.0 | 0.06 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 1.54 Output | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.01 Modify | 0.0034952 | 0.0034952 | 0.0034952 | 0.0 | 0.04 Other | | 0.3258 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 533614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533614 -9.9716292 -9.9716292 -3.7091427 1.1494319 -0.53043584 -11.746424 -9.9716292 0 533700 -9.9716957 -9.9716957 0.1834067 -0.1294072 -0.096467024 0.77609431 -9.9716957 0 533800 -9.971696 -9.971696 -0.018667132 -0.033711765 -0.012806468 -0.0094831636 -9.971696 0 533900 -9.9716961 -9.9716961 -0.0010338026 0.0015160811 -0.00061584934 -0.0040016394 -9.9716961 0 534000 -9.9716961 -9.9716961 0.00035313202 -7.1198898e-05 0.00055611957 0.00057447539 -9.9716961 0 534100 -9.9716961 -9.9716961 -5.3428197e-06 -1.0870577e-05 -7.264051e-06 2.1061691e-06 -9.9716961 0 534126 -9.9716961 -9.9716961 1.5142952e-07 -7.9778505e-07 1.4617741e-06 -2.0970048e-07 -9.9716961 0 Loop time of 6.1184 on 1 procs for 512 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9716292083 -9.97169605547 -9.97169605547 Force two-norm initial, final = 0.0316969 4.59911e-09 Force max component initial, final = 0.0308953 3.84413e-09 Final line search alpha, max atom move = 1 3.84413e-09 Iterations, force evaluations = 512 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7979 | 5.7979 | 5.7979 | 0.0 | 94.76 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 0.19 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 1.97 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0025802 | 0.0025802 | 0.0025802 | 0.0 | 0.04 Other | | 0.1855 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 534126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534126 -9.974186 -9.974186 -5.1468416 1.5278338 -0.73190404 -16.236454 -9.974186 0 534200 -9.9743148 -9.9743148 -0.90384673 -0.10816628 -1.1866645 -1.4167094 -9.9743148 0 534300 -9.9743163 -9.9743163 0.025174555 0.13402155 -0.044916784 -0.013581102 -9.9743163 0 534400 -9.9743163 -9.9743163 0.067501083 0.074909537 0.058402759 0.069190954 -9.9743163 0 534500 -9.9743164 -9.9743164 0.0039517935 0.0071655016 0.0024686115 0.0022212673 -9.9743164 0 534600 -9.9743164 -9.9743164 0.0050098617 0.0010969027 0.0046031342 0.0093295481 -9.9743164 0 534700 -9.9743164 -9.9743164 6.3834381e-05 0.00041963518 0.00082137455 -0.0010495066 -9.9743164 0 534800 -9.9743164 -9.9743164 -7.2867225e-05 -2.5873424e-05 -0.00011983193 -7.2896316e-05 -9.9743164 0 534842 -9.9743164 -9.9743164 2.7832191e-07 2.9085272e-07 5.3550829e-07 8.6047217e-09 -9.9743164 0 Loop time of 10.3408 on 1 procs for 716 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97418595652 -9.97431637304 -9.97431637304 Force two-norm initial, final = 0.043798 2.02344e-08 Force max component initial, final = 0.0426975 5.15987e-09 Final line search alpha, max atom move = 0.5 2.57993e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8643 | 9.8643 | 9.8643 | 0.0 | 95.39 Neigh | 0.0064664 | 0.0064664 | 0.0064664 | 0.0 | 0.06 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.45 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0046697 | 0.0046697 | 0.0046697 | 0.0 | 0.05 Other | | 0.3146 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534842 -9.9775079 -9.9775079 -6.5905948 1.7417423 -0.93607432 -20.577452 -9.9775079 0 534900 -9.9777182 -9.9777182 -0.38707273 -0.048194883 -0.45686669 -0.65615662 -9.9777182 0 535000 -9.9777212 -9.9777212 -0.015187313 -0.012107672 -0.17746054 0.14400627 -9.9777212 0 535100 -9.9777216 -9.9777216 -0.0272763 -0.10213383 0.037075796 -0.016770869 -9.9777216 0 535200 -9.9777219 -9.9777219 -0.057273133 0.10009599 -0.029962792 -0.24195259 -9.9777219 0 535300 -9.977722 -9.977722 0.0022925121 0.0023574751 -0.0001632006 0.0046832617 -9.977722 0 535400 -9.977722 -9.977722 -0.00033617562 -0.00089885727 8.3371629e-05 -0.00019304121 -9.977722 0 535500 -9.977722 -9.977722 1.997232e-06 1.9731722e-05 -6.7589753e-07 -1.3064129e-05 -9.977722 0 535552 -9.977722 -9.977722 -3.1363398e-09 5.7973648e-07 -4.0827343e-07 -1.8087207e-07 -9.977722 0 Loop time of 9.99353 on 1 procs for 710 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97750792998 -9.97772195884 -9.97772195884 Force two-norm initial, final = 0.0554644 4.56706e-09 Force max component initial, final = 0.0540999 1.52365e-09 Final line search alpha, max atom move = 0.5 7.61826e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5164 | 9.5164 | 9.5164 | 0.0 | 95.23 Neigh | 0.030647 | 0.030647 | 0.030647 | 0.0 | 0.31 Comm | 0.12477 | 0.12477 | 0.12477 | 0.0 | 1.25 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0033464 | 0.0033464 | 0.0033464 | 0.0 | 0.03 Other | | 0.3179 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 535552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535552 -9.981609 -9.981609 -7.7936609 2.1315296 -1.0312255 -24.481287 -9.981609 0 535600 -9.9819129 -9.9819129 0.2702955 -1.0624726 -0.7039473 2.5773064 -9.9819129 0 535700 -9.9819213 -9.9819213 -0.16732852 -0.29529734 -0.21055844 0.0038702322 -9.9819213 0 535800 -9.9819223 -9.9819223 0.27385727 0.10069751 0.32435811 0.39651618 -9.9819223 0 535900 -9.9819228 -9.9819228 0.056484238 0.05877 0.0014593215 0.10922339 -9.9819228 0 536000 -9.9819231 -9.9819231 -0.012837581 -0.009850783 -0.013212086 -0.015449875 -9.9819231 0 536100 -9.9819232 -9.9819232 9.2165459e-05 -0.0028917661 0.0073501137 -0.0041818513 -9.9819232 0 536200 -9.9819232 -9.9819232 0.0010130603 0.00046752706 0.0023751687 0.00019648507 -9.9819232 0 536300 -9.9819232 -9.9819232 -0.00028809299 -0.00074055599 -0.00060216996 0.00047844697 -9.9819232 0 536400 -9.9819232 -9.9819232 -0.00063978812 -0.00057746195 -0.00074243931 -0.0005994631 -9.9819232 0 536457 -9.9819232 -9.9819232 -0.000209093 -0.00032682755 -0.00033426831 3.3816857e-05 -9.9819232 0 Loop time of 9.45275 on 1 procs for 905 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98160902612 -9.98192315544 -9.98192315544 Force two-norm initial, final = 0.0660101 1.28257e-06 Force max component initial, final = 0.0643434 8.78253e-07 Final line search alpha, max atom move = 1 8.78253e-07 Iterations, force evaluations = 905 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0234 | 9.0234 | 9.0234 | 0.0 | 95.46 Neigh | 0.036575 | 0.036575 | 0.036575 | 0.0 | 0.39 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 1.18 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Modify | 0.020515 | 0.020515 | 0.020515 | 0.0 | 0.22 Other | | 0.26 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 17 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 : 536457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536457 -9.986482 -9.986482 -9.0674359 2.1067879 -1.1585232 -28.150572 -9.986482 0 536500 -9.9868901 -9.9868901 0.22450144 0.13932758 0.26012928 0.27404746 -9.9868901 0 536600 -9.9869062 -9.9869062 -0.054950886 -0.12136765 -0.030199377 -0.013285626 -9.9869062 0 536700 -9.9869065 -9.9869065 0.044139207 0.08862443 0.0014285963 0.042364594 -9.9869065 0 536800 -9.9869066 -9.9869066 0.0015244822 0.046401667 -0.021603629 -0.020224592 -9.9869066 0 536900 -9.9869066 -9.9869066 0.0067622536 0.0066368457 0.0076112733 0.0060386419 -9.9869066 0 537000 -9.9869066 -9.9869066 0.0042148333 0.012257326 0.0036183522 -0.0032311782 -9.9869066 0 537100 -9.9869066 -9.9869066 -0.00011900357 0.00044671837 -0.00051326041 -0.00029046866 -9.9869066 0 537168 -9.9869066 -9.9869066 1.3376796e-07 2.780193e-06 -1.171537e-05 9.3364805e-06 -9.9869066 0 Loop time of 8.77116 on 1 procs for 711 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98648197111 -9.98690660427 -9.98690660427 Force two-norm initial, final = 0.0758328 5.26846e-08 Force max component initial, final = 0.0739596 3.0768e-08 Final line search alpha, max atom move = 0.5 1.5384e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2654 | 8.2654 | 8.2654 | 0.0 | 94.23 Neigh | 0.032718 | 0.032718 | 0.032718 | 0.0 | 0.37 Comm | 0.098827 | 0.098827 | 0.098827 | 0.0 | 1.13 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.018707 | 0.018707 | 0.018707 | 0.0 | 0.21 Other | | 0.3551 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 537168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537168 -9.9920707 -9.9920707 -10.2276 1.9547075 -1.2812064 -31.356301 -9.9920707 0 537200 -9.9925592 -9.9925592 0.19470751 2.8355804 -1.2489273 -1.0025306 -9.9925592 0 537300 -9.9926044 -9.9926044 -0.026588617 0.0003798812 -0.07625129 -0.0038944421 -9.9926044 0 537400 -9.9926047 -9.9926047 -0.020715499 0.023502553 -0.098991077 0.013342026 -9.9926047 0 537500 -9.9926047 -9.9926047 -0.0040120479 -0.00020826412 0.0014171767 -0.013245056 -9.9926047 0 537523 -9.9926047 -9.9926047 -5.6163612e-08 1.5642214e-05 -1.8192523e-05 2.3818185e-06 -9.9926047 0 Loop time of 5.05119 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99207068008 -9.99260465743 -9.99260465743 Force two-norm initial, final = 0.0843827 6.72091e-07 Force max component initial, final = 0.0823465 1.65595e-07 Final line search alpha, max atom move = 0.5 8.27977e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7575 | 4.7575 | 4.7575 | 0.0 | 94.19 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 1.05 Comm | 0.066092 | 0.066092 | 0.066092 | 0.0 | 1.31 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.02 Other | | 0.1731 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537523 -9.9982141 -9.9982141 -11.109478 1.6103955 -1.2836791 -33.655151 -9.9982141 0 537600 -9.9988189 -9.9988189 0.58347526 1.2094351 0.52235793 0.018632759 -9.9988189 0 537700 -9.9988304 -9.9988304 -0.22664428 -0.36067167 0.35316362 -0.6724248 -9.9988304 0 537800 -9.9988324 -9.9988324 -0.046964842 -0.15979323 0.20263241 -0.1837337 -9.9988324 0 537900 -9.9988342 -9.9988342 0.016104066 -0.090570464 0.12773774 0.011144918 -9.9988342 0 538000 -9.9988343 -9.9988343 0.0039096555 0.0018719705 0.0054225489 0.0044344472 -9.9988343 0 538100 -9.9988343 -9.9988343 0.00041858015 0.0020659115 0.0012525244 -0.0020626955 -9.9988343 0 538200 -9.9988343 -9.9988343 0.0001467337 -0.0003299187 0.0002140687 0.0005560511 -9.9988343 0 538300 -9.9988343 -9.9988343 -2.1934937e-05 1.7685055e-05 -2.9180621e-05 -5.4309245e-05 -9.9988343 0 538400 -9.9988343 -9.9988343 -2.0665902e-06 5.8106182e-07 -1.6653165e-06 -5.1155161e-06 -9.9988343 0 538500 -9.9988343 -9.9988343 1.9009521e-06 3.0031966e-06 1.0304659e-06 1.6691938e-06 -9.9988343 0 538580 -9.9988343 -9.9988343 3.5464984e-10 1.087929e-09 7.7308261e-10 -7.9706213e-10 -9.9988343 0 Loop time of 13.6341 on 1 procs for 1057 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99821410112 -9.99883429873 -9.99883429873 Force two-norm initial, final = 0.090456 3.32407e-11 Force max component initial, final = 0.0883421 6.69037e-12 Final line search alpha, max atom move = 0.5 3.34518e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 95.74 Neigh | 0.057888 | 0.057888 | 0.057888 | 0.0 | 0.42 Comm | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.49 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.003335 | 0.003335 | 0.003335 | 0.0 | 0.02 Other | | 0.3155 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 538580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538580 -10.004604 -10.004604 -11.153845 1.0689003 -1.100424 -33.430012 -10.004604 0 538600 -10.005157 -10.005157 -0.38656479 1.3330603 -2.4664635 -0.026291231 -10.005157 0 538700 -10.005231 -10.005231 -0.31044049 -0.52629135 -0.11728357 -0.28774655 -10.005231 0 538800 -10.005232 -10.005232 -0.099180221 -0.15959541 -0.070993022 -0.066952235 -10.005232 0 538900 -10.005232 -10.005232 -0.0730325 -0.10264184 -0.063632934 -0.052822727 -10.005232 0 539000 -10.005232 -10.005232 -0.00098413063 -0.012711187 0.0020396992 0.0077190963 -10.005232 0 539100 -10.005232 -10.005232 -0.014149571 -0.012459413 -0.031764162 0.0017748602 -10.005232 0 539200 -10.005232 -10.005232 -0.0013680964 -0.0021281335 -0.0016295703 -0.00034658538 -10.005232 0 539300 -10.005232 -10.005232 -0.00050070688 -0.00035400131 -0.00060760827 -0.00054051106 -10.005232 0 539358 -10.005232 -10.005232 -3.7590095e-06 -1.2809675e-06 -7.6041295e-06 -2.3919314e-06 -10.005232 0 Loop time of 8.82307 on 1 procs for 778 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0046039079 -10.0052324661 -10.0052324661 Force two-norm initial, final = 0.0898246 6.37962e-08 Force max component initial, final = 0.0877072 1.99418e-08 Final line search alpha, max atom move = 0.5 9.97089e-09 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4199 | 8.4199 | 8.4199 | 0.0 | 95.43 Neigh | 0.047209 | 0.047209 | 0.047209 | 0.0 | 0.54 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 1.16 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.01 Modify | 0.01888 | 0.01888 | 0.01888 | 0.0 | 0.21 Other | | 0.2339 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 539358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539358 -10.010654 -10.010654 -10.428277 0.11230189 -0.61466384 -30.782468 -10.010654 0 539400 -10.011152 -10.011152 0.096236695 0.66192873 0.071596242 -0.44481489 -10.011152 0 539500 -10.011188 -10.011188 0.17163899 0.19536364 0.16479594 0.1547574 -10.011188 0 539600 -10.011188 -10.011188 -0.12135614 -0.17156174 -0.10731765 -0.085189036 -10.011188 0 539700 -10.011188 -10.011188 0.066423143 0.047873842 0.05571019 0.095685398 -10.011188 0 539800 -10.011188 -10.011188 0.00076565446 -0.0018177164 0.00076835558 0.0033463242 -10.011188 0 539900 -10.011188 -10.011188 0.0012922049 0.0031268877 0.0014704794 -0.00072075237 -10.011188 0 540000 -10.011188 -10.011188 0.00099852943 0.0017175196 0.0038260253 -0.0025479565 -10.011188 0 540062 -10.011188 -10.011188 -1.3401132e-05 -9.0743205e-08 1.0588252e-05 -5.0700905e-05 -10.011188 0 Loop time of 6.65721 on 1 procs for 704 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0106541473 -10.0111883807 -10.0111883807 Force two-norm initial, final = 0.0826421 4.15329e-07 Force max component initial, final = 0.0807221 1.32965e-07 Final line search alpha, max atom move = 0.5 6.64827e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2902 | 6.2902 | 6.2902 | 0.0 | 94.49 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 0.31 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 1.71 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Modify | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.04 Other | | 0.2297 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 540062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540062 -10.015537 -10.015537 -8.2331485 -0.98335564 0.32255923 -24.038649 -10.015537 0 540100 -10.015842 -10.015842 -1.1794465 -1.2875758 -1.2253894 -1.0253742 -10.015842 0 540200 -10.015862 -10.015862 0.15336977 0.064038115 0.14490864 0.25116256 -10.015862 0 540300 -10.015862 -10.015862 -0.028585806 -0.050153765 0.025328303 -0.060931956 -10.015862 0 540400 -10.015862 -10.015862 -0.056549617 -0.078722894 -0.02124091 -0.069685048 -10.015862 0 540500 -10.015862 -10.015862 0.0026813741 0.0025634929 0.0029958995 0.0024847297 -10.015862 0 540600 -10.015862 -10.015862 0.0014521766 0.001793043 0.0010539843 0.0015095024 -10.015862 0 540700 -10.015862 -10.015862 0.0023014775 0.0021026501 0.0021024445 0.0026993378 -10.015862 0 540800 -10.015862 -10.015862 -6.1535842e-05 2.3643254e-06 -4.3538728e-05 -0.00014343312 -10.015862 0 540900 -10.015862 -10.015862 -9.4646396e-06 -4.3317443e-05 -1.7057394e-06 1.6629264e-05 -10.015862 0 541000 -10.015862 -10.015862 5.1374679e-08 6.084592e-08 5.2329204e-08 4.0948914e-08 -10.015862 0 541087 -10.015862 -10.015862 -1.1766042e-09 -8.6964336e-10 -1.0528265e-09 -1.6073428e-09 -10.015862 0 Loop time of 11.2855 on 1 procs for 1025 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0155368726 -10.0158622826 -10.0158622826 Force two-norm initial, final = 0.0646015 5.58273e-12 Force max component initial, final = 0.0630103 4.21349e-12 Final line search alpha, max atom move = 1 4.21349e-12 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 95.38 Neigh | 0.050284 | 0.050284 | 0.050284 | 0.0 | 0.45 Comm | 0.15577 | 0.15577 | 0.15577 | 0.0 | 1.38 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Modify | 0.023808 | 0.023808 | 0.023808 | 0.0 | 0.21 Other | | 0.2906 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 541087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541087 -10.0183 -10.0183 -4.7859092 -2.2651075 1.4128607 -13.505481 -10.0183 0 541100 -10.018379 -10.018379 0.2827949 0.21586456 0.26490245 0.36761771 -10.018379 0 541200 -10.018397 -10.018397 -0.059450685 -0.061574423 -0.098625663 -0.018151968 -10.018397 0 541300 -10.018397 -10.018397 0.007346912 0.011751936 0.010037897 0.00025090311 -10.018397 0 541400 -10.018397 -10.018397 -0.010070346 -0.015616007 -0.010127366 -0.0044676641 -10.018397 0 541472 -10.018397 -10.018397 -1.9167037e-06 3.7300225e-05 -2.8361448e-05 -1.4688888e-05 -10.018397 0 Loop time of 4.33356 on 1 procs for 385 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0183004422 -10.0183971953 -10.0183971953 Force two-norm initial, final = 0.0369004 5.46417e-07 Force max component initial, final = 0.0353892 1.00509e-07 Final line search alpha, max atom move = 0.5 5.02546e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1727 | 4.1727 | 4.1727 | 0.0 | 96.29 Neigh | 0.0086761 | 0.0086761 | 0.0086761 | 0.0 | 0.20 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 1.03 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.03 Other | | 0.106 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541472 -10.018322 -10.018322 0.051041968 -3.2749234 2.8799515 0.54809783 -10.018322 0 541500 -10.018323 -10.018323 0.005287137 -0.0022161769 0.013517177 0.0045604107 -10.018323 0 541600 -10.018323 -10.018323 0.00042135865 -0.00061376185 0.0010347442 0.0008430936 -10.018323 0 541700 -10.018323 -10.018323 0.00035824618 0.00028891988 0.00091600492 -0.00013018626 -10.018323 0 541800 -10.018323 -10.018323 7.9593583e-07 9.5291607e-07 1.8776925e-06 -4.4280111e-07 -10.018323 0 541827 -10.018323 -10.018323 -3.1417087e-09 -4.1460614e-09 -1.4958638e-09 -3.7832008e-09 -10.018323 0 Loop time of 4.11329 on 1 procs for 355 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0183221695 -10.0183229659 -10.0183229659 Force two-norm initial, final = 0.0115197 1.33402e-09 Force max component initial, final = 0.00857995 2.67355e-10 Final line search alpha, max atom move = 0.5 1.33678e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8678 | 3.8678 | 3.8678 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091771 | 0.091771 | 0.091771 | 0.0 | 2.23 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.04 Other | | 0.1519 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541827 -10.015768 -10.015768 4.7914356 -3.9966509 4.0969981 14.273959 -10.015768 0 541900 -10.015867 -10.015867 0.53277026 0.49914449 1.884657 -0.78549071 -10.015867 0 542000 -10.015868 -10.015868 -0.034768811 -0.018786678 -0.12234208 0.036822328 -10.015868 0 542100 -10.015868 -10.015868 -0.0044363977 -0.014006993 -0.016191457 0.016889257 -10.015868 0 542200 -10.015868 -10.015868 -0.0087532589 -0.007930764 -0.0084196764 -0.0099093364 -10.015868 0 542300 -10.015868 -10.015868 -0.0034334021 -0.020220884 0.0084111984 0.0015094791 -10.015868 0 542400 -10.015868 -10.015868 -0.00024215928 -0.00025621047 -0.00025808823 -0.00021217914 -10.015868 0 542500 -10.015868 -10.015868 6.7449437e-06 3.1146553e-05 -3.3665147e-06 -7.5452069e-06 -10.015868 0 542533 -10.015868 -10.015868 4.3287044e-09 -9.7054063e-07 -1.5525191e-06 2.5360458e-06 -10.015868 0 Loop time of 6.84575 on 1 procs for 706 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0157679463 -10.0158680861 -10.0158680861 Force two-norm initial, final = 0.0411279 2.68658e-08 Force max component initial, final = 0.0373964 6.64384e-09 Final line search alpha, max atom move = 0.5 3.32192e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5613 | 6.5613 | 6.5613 | 0.0 | 95.85 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 0.45 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 1.52 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.01 Modify | 0.0025682 | 0.0025682 | 0.0025682 | 0.0 | 0.04 Other | | 0.1465 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 542533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542533 -10.011515 -10.011515 8.0526424 -4.6165625 4.865597 23.908893 -10.011515 0 542600 -10.011778 -10.011778 -1.047957 -1.6411758 -1.2439802 -0.25871504 -10.011778 0 542700 -10.011785 -10.011785 0.0021373303 0.055622044 -0.23311837 0.18390832 -10.011785 0 542800 -10.011787 -10.011787 -0.019445291 0.36361572 -0.32824679 -0.093704809 -10.011787 0 542900 -10.01179 -10.01179 0.28516006 0.21780715 0.34798147 0.28969157 -10.01179 0 543000 -10.01179 -10.01179 0.0056689112 0.004685448 0.0095357063 0.0027855792 -10.01179 0 543100 -10.01179 -10.01179 0.00014793145 -0.0012277185 0.00039331285 0.0012782 -10.01179 0 543200 -10.01179 -10.01179 -0.0013073707 -0.0017780262 -0.0014991344 -0.00064495149 -10.01179 0 543239 -10.01179 -10.01179 -6.0572337e-08 3.7083013e-06 -4.3651632e-06 4.7514494e-07 -10.01179 0 Loop time of 7.06751 on 1 procs for 706 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0115154307 -10.011790496 -10.011790496 Force two-norm initial, final = 0.066568 1.4905e-07 Force max component initial, final = 0.0626493 3.58083e-08 Final line search alpha, max atom move = 0.5 1.79041e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7302 | 6.7302 | 6.7302 | 0.0 | 95.23 Neigh | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.68 Comm | 0.087929 | 0.087929 | 0.087929 | 0.0 | 1.24 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.0025415 | 0.0025415 | 0.0025415 | 0.0 | 0.04 Other | | 0.1986 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 543239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543239 -10.006547 -10.006547 9.8190302 -4.6754656 4.9891865 29.14337 -10.006547 0 543300 -10.006925 -10.006925 0.31539131 0.3879984 0.40357731 0.15459823 -10.006925 0 543400 -10.006932 -10.006932 0.25065153 0.50945813 -0.19436564 0.43686208 -10.006932 0 543500 -10.006935 -10.006935 0.30107829 0.03574505 0.3713908 0.49609903 -10.006935 0 543600 -10.006942 -10.006942 0.064632891 0.17548216 -0.19885417 0.21727068 -10.006942 0 543700 -10.006942 -10.006942 0.0044958949 0.01473647 -0.0033644008 0.0021156152 -10.006942 0 543800 -10.006942 -10.006942 0.002142721 -9.4795929e-05 0.0062292911 0.00029366792 -10.006942 0 543900 -10.006942 -10.006942 0.00053244017 0.00044111345 0.00010087285 0.0010553342 -10.006942 0 543945 -10.006942 -10.006942 -5.4844476e-07 4.1039112e-06 1.3404489e-06 -7.0896944e-06 -10.006942 0 Loop time of 7.44751 on 1 procs for 706 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0065466656 -10.0069418082 -10.0069418082 Force two-norm initial, final = 0.0802773 3.71095e-07 Force max component initial, final = 0.0763867 8.96762e-08 Final line search alpha, max atom move = 0.5 4.48381e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1345 | 7.1345 | 7.1345 | 0.0 | 95.80 Neigh | 0.062343 | 0.062343 | 0.062343 | 0.0 | 0.84 Comm | 0.071369 | 0.071369 | 0.071369 | 0.0 | 0.96 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Modify | 0.0025561 | 0.0025561 | 0.0025561 | 0.0 | 0.03 Other | | 0.1763 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 543945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543945 -10.001605 -10.001605 10.119328 -4.4700435 4.6647275 30.1633 -10.001605 0 544000 -10.002002 -10.002002 0.55058667 0.43662159 0.13389989 1.0812385 -10.002002 0 544100 -10.002018 -10.002018 -0.04110318 -0.13477193 -0.1295904 0.14105279 -10.002018 0 544200 -10.002019 -10.002019 -0.074063638 0.051325446 -0.19220001 -0.081316344 -10.002019 0 544300 -10.002019 -10.002019 -0.0048708875 -0.0052569812 -0.0046402485 -0.0047154328 -10.002019 0 544400 -10.002019 -10.002019 0.0032798801 0.0016272004 0.0026790911 0.0055333487 -10.002019 0 544500 -10.002019 -10.002019 0.00031813136 -0.0027660132 -0.0024180824 0.0061384897 -10.002019 0 544600 -10.002019 -10.002019 -0.00077083548 -0.0010764239 -0.0014220769 0.00018599437 -10.002019 0 544651 -10.002019 -10.002019 -7.9107472e-07 -5.0519862e-07 -1.2348757e-06 -6.3314983e-07 -10.002019 0 Loop time of 8.17909 on 1 procs for 706 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0016053239 -10.0020186563 -10.0020186563 Force two-norm initial, final = 0.0827334 8.22043e-08 Force max component initial, final = 0.0790878 1.93211e-08 Final line search alpha, max atom move = 0.5 9.66057e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7131 | 7.7131 | 7.7131 | 0.0 | 94.30 Neigh | 0.060645 | 0.060645 | 0.060645 | 0.0 | 0.74 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 1.66 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.01 Modify | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.22 Other | | 0.2509 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 544651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544651 -9.997094 -9.997094 9.4751207 -3.9767679 4.1029952 28.299135 -9.997094 0 544700 -9.9974374 -9.9974374 0.75602595 0.39636083 2.4027427 -0.53102563 -9.9974374 0 544800 -9.9974545 -9.9974545 0.075851769 0.14863751 0.20118397 -0.12226617 -9.9974545 0 544900 -9.9974545 -9.9974545 0.022466749 -0.0022370567 0.021758995 0.047878309 -9.9974545 0 545000 -9.9974546 -9.9974546 -0.0022462151 -0.0034027505 -0.0025931936 -0.00074270121 -9.9974546 0 545100 -9.9974546 -9.9974546 -4.1138981e-05 0.00036021776 -0.00018126501 -0.00030236969 -9.9974546 0 545200 -9.9974546 -9.9974546 7.6217095e-06 -0.00014973272 5.5435764e-06 0.00016705427 -9.9974546 0 545300 -9.9974546 -9.9974546 5.3204875e-06 2.8529304e-06 2.7100226e-05 -1.3991694e-05 -9.9974546 0 545357 -9.9974546 -9.9974546 -5.7691848e-09 -1.8753161e-08 -9.757335e-09 1.1202942e-08 -9.9974546 0 Loop time of 6.84902 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99709402805 -9.99745457409 -9.99745457409 Force two-norm initial, final = 0.0774332 4.65187e-09 Force max component initial, final = 0.074227 1.09314e-09 Final line search alpha, max atom move = 0.5 5.46569e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5906 | 6.5906 | 6.5906 | 0.0 | 96.23 Neigh | 0.01362 | 0.01362 | 0.01362 | 0.0 | 0.20 Comm | 0.066066 | 0.066066 | 0.066066 | 0.0 | 0.96 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Modify | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.03 Other | | 0.176 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545357 -9.9932266 -9.9932266 8.3204104 -3.2377024 3.4123331 24.786601 -9.9932266 0 545400 -9.9934892 -9.9934892 3.3599064 4.2978064 2.1036402 3.6782726 -9.9934892 0 545500 -9.9934995 -9.9934995 0.1591234 0.77765154 -0.21793005 -0.08235131 -9.9934995 0 545600 -9.9935012 -9.9935012 0.020905217 0.23083521 -0.091792719 -0.076326842 -9.9935012 0 545700 -9.9935016 -9.9935016 -0.1929223 -0.14073359 -0.075003586 -0.36302974 -9.9935016 0 545800 -9.9935018 -9.9935018 0.022879459 0.0097944794 -0.0072233738 0.066067273 -9.9935018 0 545900 -9.9935019 -9.9935019 0.0067228801 -0.0031226296 0.014429753 0.008861517 -9.9935019 0 546000 -9.9935019 -9.9935019 0.00015586763 0.00016950432 1.3629308e-05 0.00028446926 -9.9935019 0 546100 -9.9935019 -9.9935019 0.00048067924 0.00083877791 0.00060713301 -3.8732005e-06 -9.9935019 0 546200 -9.9935019 -9.9935019 -1.7071991e-05 -6.9771886e-06 -5.0714441e-06 -3.9167342e-05 -9.9935019 0 546300 -9.9935019 -9.9935019 -6.5239598e-08 -3.9539228e-07 2.1827998e-08 1.7784549e-07 -9.9935019 0 546400 -9.9935019 -9.9935019 -6.4342857e-11 -3.8387865e-11 -4.0819295e-11 -1.1382141e-10 -9.9935019 0 546421 -9.9935019 -9.9935019 2.7649469e-11 2.3419324e-11 -7.5531906e-12 6.7082274e-11 -9.9935019 0 Loop time of 10.9183 on 1 procs for 1064 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99322661462 -9.99350185954 -9.99350185954 Force two-norm initial, final = 0.0676602 2.19401e-13 Force max component initial, final = 0.0650367 1.76011e-13 Final line search alpha, max atom move = 1 1.76011e-13 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 96.21 Neigh | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.41 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 1.02 Output | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.01 Modify | 0.0040371 | 0.0040371 | 0.0040371 | 0.0 | 0.04 Other | | 0.2525 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546421 -9.9900987 -9.9900987 6.8092729 -2.6814632 2.7611088 20.348173 -9.9900987 0 546500 -9.9902816 -9.9902816 0.24060977 0.067850133 0.1978754 0.45610376 -9.9902816 0 546600 -9.9902838 -9.9902838 0.013315895 0.097229394 0.088820341 -0.14610205 -9.9902838 0 546700 -9.9902838 -9.9902838 -0.046706204 -0.054394121 -0.076609651 -0.0091148388 -9.9902838 0 546800 -9.9902839 -9.9902839 -0.00016104237 -0.0019152007 -0.00070508391 0.0021371575 -9.9902839 0 546900 -9.9902839 -9.9902839 -0.0049758785 -0.0049558282 -0.0096231511 -0.00034865613 -9.9902839 0 547000 -9.9902839 -9.9902839 0.00073009761 0.00077883386 0.0017001594 -0.00028870039 -9.9902839 0 547006 -9.9902839 -9.9902839 -0.00091134012 -0.00081660643 -0.00093338419 -0.00098402974 -9.9902839 0 Loop time of 5.82599 on 1 procs for 585 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99009871988 -9.99028386213 -9.99028386213 Force two-norm initial, final = 0.0555245 4.50174e-06 Force max component initial, final = 0.0534078 2.58274e-06 Final line search alpha, max atom move = 1 2.58274e-06 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5464 | 5.5464 | 5.5464 | 0.0 | 95.20 Neigh | 0.016778 | 0.016778 | 0.016778 | 0.0 | 0.29 Comm | 0.09789 | 0.09789 | 0.09789 | 0.0 | 1.68 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.04 Other | | 0.1623 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547006 -9.9877497 -9.9877497 5.1715826 -2.0611396 2.0153761 15.560511 -9.9877497 0 547100 -9.9878531 -9.9878531 0.19756461 -0.073937209 0.18055429 0.48607674 -9.9878531 0 547200 -9.9878545 -9.9878545 0.10622478 0.086573501 0.087041313 0.14505954 -9.9878545 0 547300 -9.9878559 -9.9878559 0.34405684 0.36835883 0.21406947 0.44974221 -9.9878559 0 547400 -9.9878567 -9.9878567 -0.077796226 -0.19536034 -0.10447534 0.066447003 -9.9878567 0 547500 -9.9878567 -9.9878567 -0.0026582825 0.018262194 -0.0073468239 -0.018890218 -9.9878567 0 547600 -9.9878567 -9.9878567 1.9537998e-05 1.6430444e-05 2.1514644e-05 2.0668906e-05 -9.9878567 0 547700 -9.9878567 -9.9878567 -4.0318178e-06 -7.8734304e-06 -9.3506139e-06 5.1285909e-06 -9.9878567 0 547712 -9.9878567 -9.9878567 2.7254467e-10 -8.2099549e-08 1.4250444e-07 -5.9587258e-08 -9.9878567 0 Loop time of 7.76532 on 1 procs for 706 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9877496701 -9.98785667412 -9.98785667412 Force two-norm initial, final = 0.0424075 2.42983e-09 Force max component initial, final = 0.0408525 4.99458e-10 Final line search alpha, max atom move = 0.5 2.49729e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4269 | 7.4269 | 7.4269 | 0.0 | 95.64 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 0.15 Comm | 0.11786 | 0.11786 | 0.11786 | 0.0 | 1.52 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0026703 | 0.0026703 | 0.0026703 | 0.0 | 0.03 Other | | 0.2057 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547712 -9.9861912 -9.9861912 3.4696759 -1.1644805 1.3736252 10.199883 -9.9861912 0 547800 -9.9862379 -9.9862379 -0.13581718 -0.39473828 -0.053879584 0.041166337 -9.9862379 0 547900 -9.9862385 -9.9862385 -0.035483785 -0.017746348 -0.052929959 -0.035775046 -9.9862385 0 548000 -9.9862388 -9.9862388 -0.023857611 -0.0040221401 -0.032711145 -0.034839547 -9.9862388 0 548100 -9.9862389 -9.9862389 -0.002522911 0.0030756158 -0.0046916295 -0.0059527194 -9.9862389 0 548200 -9.9862389 -9.9862389 -0.00010700126 -0.00030154005 -0.0001741719 0.00015470816 -9.9862389 0 548300 -9.9862389 -9.9862389 7.5144073e-07 -1.2219863e-05 -3.0830593e-06 1.7557245e-05 -9.9862389 0 548400 -9.9862389 -9.9862389 1.6889618e-06 -4.2350002e-07 3.1507809e-07 5.1753073e-06 -9.9862389 0 548418 -9.9862389 -9.9862389 3.0628402e-10 -1.1764579e-08 1.1330884e-08 1.3525477e-09 -9.9862389 0 Loop time of 6.21223 on 1 procs for 706 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98619124769 -9.98623892859 -9.98623892859 Force two-norm initial, final = 0.027773 5.87649e-10 Force max component initial, final = 0.0267843 1.48499e-10 Final line search alpha, max atom move = 0.5 7.42493e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9857 | 5.9857 | 5.9857 | 0.0 | 96.35 Neigh | 0.0079708 | 0.0079708 | 0.0079708 | 0.0 | 0.13 Comm | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.96 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 0.04 Other | | 0.1565 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 548418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548418 -9.9854224 -9.9854224 1.5542357 -0.89978827 0.60493623 4.9575591 -9.9854224 0 548500 -9.9854339 -9.9854339 -0.03175651 -0.048597366 -0.026585593 -0.020086573 -9.9854339 0 548600 -9.985434 -9.985434 -0.0082775276 0.00054937563 -0.030234006 0.0048520473 -9.985434 0 548700 -9.985434 -9.985434 -0.002531539 0.0065365033 -0.00029892212 -0.013832198 -9.985434 0 548800 -9.985434 -9.985434 0.00022241243 0.00032648178 0.0001939315 0.000146824 -9.985434 0 548900 -9.985434 -9.985434 -0.00020938599 -0.00013206556 -0.00058476697 8.8674549e-05 -9.985434 0 548963 -9.985434 -9.985434 -0.00012421177 -0.00010385739 -8.0277848e-05 -0.00018850007 -9.985434 0 Loop time of 6.4818 on 1 procs for 545 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98542235119 -9.98543399387 -9.98543399387 Force two-norm initial, final = 0.0136107 6.0389e-07 Force max component initial, final = 0.0130201 4.95058e-07 Final line search alpha, max atom move = 1 4.95058e-07 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2044 | 6.2044 | 6.2044 | 0.0 | 95.72 Neigh | 0.0036507 | 0.0036507 | 0.0036507 | 0.0 | 0.06 Comm | 0.086158 | 0.086158 | 0.086158 | 0.0 | 1.33 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.03 Other | | 0.1854 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 548963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548963 -9.9854394 -9.9854394 -0.0030232451 -0.00092009943 0.0017658518 -0.0099154877 -9.9854394 0 549000 -9.9854394 -9.9854394 3.4056698e-05 6.1015751e-05 6.182049e-05 -2.0666147e-05 -9.9854394 0 549100 -9.9854394 -9.9854394 -4.1062748e-05 -4.0882099e-05 -4.2465357e-05 -3.9840789e-05 -9.9854394 0 549200 -9.9854394 -9.9854394 1.5707416e-08 -1.883991e-08 -1.2907416e-08 7.8869575e-08 -9.9854394 0 549218 -9.9854394 -9.9854394 3.5500608e-08 5.2227581e-08 8.6100577e-08 -3.1826335e-08 -9.9854394 0 Loop time of 3.23948 on 1 procs for 255 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98543940873 -9.98543940875 -9.98543940875 Force two-norm initial, final = 2.66456e-05 2.77729e-10 Force max component initial, final = 2.60429e-05 2.26142e-10 Final line search alpha, max atom move = 1 2.26142e-10 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0772 | 3.0772 | 3.0772 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074795 | 0.074795 | 0.074795 | 0.0 | 2.31 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.017305 | 0.017305 | 0.017305 | 0.0 | 0.53 Other | | 0.07008 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 549218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549218 -9.9862467 -9.9862467 -1.5203989 0.88565743 -0.59634465 -4.8505096 -9.9862467 0 549300 -9.9862578 -9.9862578 -0.083555224 -0.23452135 0.12903321 -0.14517754 -9.9862578 0 549400 -9.9862581 -9.9862581 -0.014796292 -0.0080282864 -0.023734842 -0.012625748 -9.9862581 0 549500 -9.9862581 -9.9862581 0.00034186625 0.0012501455 0.0017161781 -0.0019407248 -9.9862581 0 549600 -9.9862581 -9.9862581 -0.00050658527 0.00056998235 -0.00049746245 -0.0015922757 -9.9862581 0 549700 -9.9862581 -9.9862581 -2.8247625e-05 -2.8393671e-05 -2.2923104e-05 -3.34261e-05 -9.9862581 0 549800 -9.9862581 -9.9862581 -6.2030945e-08 -1.1828518e-07 -4.112468e-08 -2.6682979e-08 -9.9862581 0 549872 -9.9862581 -9.9862581 -1.0114935e-07 7.5577485e-09 -1.4065715e-07 -1.7034864e-07 -9.9862581 0 Loop time of 5.95456 on 1 procs for 654 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98624666129 -9.98625813619 -9.98625813619 Force two-norm initial, final = 0.0133182 5.8131e-10 Force max component initial, final = 0.0127398 4.47421e-10 Final line search alpha, max atom move = 1 4.47421e-10 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7244 | 5.7244 | 5.7244 | 0.0 | 96.13 Neigh | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.03 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.92 Output | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.03 Modify | 0.015604 | 0.015604 | 0.015604 | 0.0 | 0.26 Other | | 0.1565 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 549872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549872 -9.9878485 -9.9878485 -3.3451546 1.1787318 -1.400042 -9.8141534 -9.9878485 0 549900 -9.9878914 -9.9878914 0.081211885 0.015665989 -0.24463293 0.4726026 -9.9878914 0 550000 -9.9878948 -9.9878948 0.0081527586 0.018143076 -0.030864091 0.037179291 -9.9878948 0 550100 -9.9878949 -9.9878949 0.040490765 0.091849545 -0.029641499 0.05926425 -9.9878949 0 550200 -9.9878949 -9.9878949 0.010204957 0.018253524 0.010628657 0.0017326885 -9.9878949 0 550300 -9.9878949 -9.9878949 -8.8344146e-05 0.00021837509 -0.00023656337 -0.00024684416 -9.9878949 0 550400 -9.9878949 -9.9878949 0.00012189669 0.00026287048 -9.8172617e-06 0.00011263686 -9.9878949 0 550500 -9.9878949 -9.9878949 -7.4262989e-06 -5.0159659e-06 -1.0332866e-05 -6.9300646e-06 -9.9878949 0 550528 -9.9878949 -9.9878949 -8.6756591e-06 -4.0073741e-05 -2.6132863e-05 4.0179626e-05 -9.9878949 0 Loop time of 5.71488 on 1 procs for 656 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98784854483 -9.98789494965 -9.98789494965 Force two-norm initial, final = 0.0267536 1.64371e-07 Force max component initial, final = 0.025775 1.05524e-07 Final line search alpha, max atom move = 1 1.05524e-07 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4514 | 5.4514 | 5.4514 | 0.0 | 95.39 Neigh | 0.0068321 | 0.0068321 | 0.0068321 | 0.0 | 0.12 Comm | 0.087877 | 0.087877 | 0.087877 | 0.0 | 1.54 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0027876 | 0.0027876 | 0.0027876 | 0.0 | 0.05 Other | | 0.1656 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 550528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550528 -9.9902367 -9.9902367 -4.6150607 1.9269786 -1.6913513 -14.080809 -9.9902367 0 550600 -9.9903371 -9.9903371 0.010398829 -0.12645555 0.34118547 -0.18353343 -9.9903371 0 550700 -9.9903376 -9.9903376 -0.035315207 -0.019643298 -0.05686674 -0.029435584 -9.9903376 0 550800 -9.9903376 -9.9903376 0.046980209 0.050224034 0.014965982 0.075750611 -9.9903376 0 550900 -9.9903376 -9.9903376 0.00021739006 0.00022127126 0.00040874572 2.2153191e-05 -9.9903376 0 551000 -9.9903376 -9.9903376 1.9540771e-05 -3.1588169e-05 7.0251365e-05 1.9959115e-05 -9.9903376 0 551055 -9.9903376 -9.9903376 -1.6739505e-05 -2.3125592e-05 -1.4227667e-05 -1.2865258e-05 -9.9903376 0 Loop time of 4.33112 on 1 procs for 527 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99023666891 -9.99033760571 -9.99033760571 Force two-norm initial, final = 0.0383857 1.80978e-07 Force max component initial, final = 0.0369753 6.0712e-08 Final line search alpha, max atom move = 1 6.0712e-08 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1274 | 4.1274 | 4.1274 | 0.0 | 95.30 Neigh | 0.00719 | 0.00719 | 0.00719 | 0.0 | 0.17 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 1.32 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.04 Other | | 0.1375 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551055 -9.9933966 -9.9933966 -6.080436 2.4476777 -2.3946756 -18.29431 -9.9933966 0 551100 -9.9935601 -9.9935601 -0.74418149 0.29472282 -0.44253123 -2.084736 -9.9935601 0 551200 -9.9935686 -9.9935686 0.11579502 0.11121776 0.073786032 0.16238128 -9.9935686 0 551300 -9.9935686 -9.9935686 0.010925344 0.067193625 0.032761429 -0.067179021 -9.9935686 0 551400 -9.9935687 -9.9935687 -0.031211188 -0.035313627 -0.021032414 -0.037287523 -9.9935687 0 551500 -9.9935687 -9.9935687 -0.013863032 -0.017162365 -0.011851382 -0.01257535 -9.9935687 0 551600 -9.9935687 -9.9935687 -0.00010879916 0.0023144409 0.00016167078 -0.0028025091 -9.9935687 0 551700 -9.9935687 -9.9935687 0.00023715234 0.00031516164 0.00046852185 -7.2226478e-05 -9.9935687 0 551800 -9.9935687 -9.9935687 0.00035164689 0.00035134123 0.00021421099 0.00048938847 -9.9935687 0 551900 -9.9935687 -9.9935687 3.7096684e-05 2.1030944e-05 5.2745299e-05 3.7513809e-05 -9.9935687 0 552000 -9.9935687 -9.9935687 1.2786343e-05 1.6564534e-05 1.0513621e-05 1.1280874e-05 -9.9935687 0 552100 -9.9935687 -9.9935687 1.6329897e-06 2.7704733e-06 3.353396e-07 1.7931563e-06 -9.9935687 0 552151 -9.9935687 -9.9935687 -1.471586e-07 -4.9276906e-07 -7.4269749e-08 1.2556301e-07 -9.9935687 0 Loop time of 9.89964 on 1 procs for 1096 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99339659909 -9.9935686744 -9.9935686744 Force two-norm initial, final = 0.0499121 1.45353e-09 Force max component initial, final = 0.0480298 1.29331e-09 Final line search alpha, max atom move = 0.5 6.46657e-10 Iterations, force evaluations = 1096 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5251 | 9.5251 | 9.5251 | 0.0 | 96.22 Neigh | 0.01155 | 0.01155 | 0.01155 | 0.0 | 0.12 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 1.17 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.01 Modify | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 0.03 Other | | 0.2433 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 552151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552151 -9.9972837 -9.9972837 -7.3236183 2.9143086 -2.9481546 -21.937009 -9.9972837 0 552200 -9.9975195 -9.9975195 -0.34073819 -0.11357385 -0.60182244 -0.30681828 -9.9975195 0 552300 -9.9975345 -9.9975345 0.027003725 -0.10428389 0.32707524 -0.14178018 -9.9975345 0 552400 -9.9975362 -9.9975362 -0.04166543 -0.074700271 -0.049580119 -0.0007159009 -9.9975362 0 552500 -9.9975364 -9.9975364 0.045754434 0.067557536 0.035601491 0.034104273 -9.9975364 0 552600 -9.9975365 -9.9975365 0.0015613733 0.0039584803 0.00014512881 0.00058051066 -9.9975365 0 552700 -9.9975365 -9.9975365 -0.0014764021 -0.0002598111 -0.0024274905 -0.0017419047 -9.9975365 0 552728 -9.9975365 -9.9975365 -0.00099293251 -0.00215146 0.00078778019 -0.0016151177 -9.9975365 0 Loop time of 6.02747 on 1 procs for 577 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99728367253 -9.99753647078 -9.99753647078 Force two-norm initial, final = 0.0598716 7.37609e-06 Force max component initial, final = 0.057578 5.64479e-06 Final line search alpha, max atom move = 1 5.64479e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7375 | 5.7375 | 5.7375 | 0.0 | 95.19 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.58 Comm | 0.081316 | 0.081316 | 0.081316 | 0.0 | 1.35 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.03 Other | | 0.1716 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 552728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552728 -10.001783 -10.001783 -8.2934984 3.3530664 -3.5074214 -24.72614 -10.001783 0 552800 -10.002095 -10.002095 -0.66456393 -1.8299545 -1.2296247 1.0658874 -10.002095 0 552900 -10.002106 -10.002106 0.16736421 0.37130771 -0.049171277 0.17995619 -10.002106 0 553000 -10.002109 -10.002109 0.27700596 0.10686878 0.63991989 0.084229211 -10.002109 0 553100 -10.002111 -10.002111 0.047122508 0.067989228 0.031747567 0.041630729 -10.002111 0 553200 -10.002111 -10.002111 0.0016669827 0.0013465383 0.0036827724 -2.8362609e-05 -10.002111 0 553300 -10.002111 -10.002111 0.0011101365 0.00031818053 0.0027328242 0.00027940494 -10.002111 0 553400 -10.002111 -10.002111 5.4096977e-05 -5.9048371e-05 0.00014174039 7.9598911e-05 -10.002111 0 553434 -10.002111 -10.002111 -4.8496459e-08 4.0580506e-06 1.0103077e-06 -5.2138477e-06 -10.002111 0 Loop time of 5.6729 on 1 procs for 706 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0017832195 -10.002111467 -10.002111467 Force two-norm initial, final = 0.0675752 1.15218e-07 Force max component initial, final = 0.0648782 2.52211e-08 Final line search alpha, max atom move = 0.5 1.26105e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4389 | 5.4389 | 5.4389 | 0.0 | 95.88 Neigh | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.39 Comm | 0.056704 | 0.056704 | 0.056704 | 0.0 | 1.00 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.04 Other | | 0.1529 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 21 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 : 553434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553434 -10.006667 -10.006667 -8.8006933 3.6830107 -3.9628951 -26.122195 -10.006667 0 553500 -10.007016 -10.007016 0.015464796 0.38180123 0.60128182 -0.93668866 -10.007016 0 553600 -10.007031 -10.007031 -0.20294865 -0.22275914 0.2611391 -0.64722591 -10.007031 0 553700 -10.007035 -10.007035 -0.19863214 -0.47670959 -0.29832022 0.17913338 -10.007035 0 553800 -10.00704 -10.00704 -0.23459978 -0.27412626 -0.25069787 -0.17897521 -10.00704 0 553900 -10.007041 -10.007041 0.010052032 0.021474389 0.017429253 -0.0087475457 -10.007041 0 554000 -10.007041 -10.007041 -0.00074106777 0.004690595 0.0015885835 -0.0085023818 -10.007041 0 554100 -10.007041 -10.007041 -0.0030439005 -0.0025962977 -0.003203494 -0.0033319098 -10.007041 0 554200 -10.007041 -10.007041 -1.9953064e-05 0.00063183597 0.00021832961 -0.00091002477 -10.007041 0 554300 -10.007041 -10.007041 -0.00081468788 -0.00067817892 -0.0011215436 -0.00064434114 -10.007041 0 554400 -10.007041 -10.007041 9.1131487e-06 4.4290105e-07 -2.1263059e-05 4.8159604e-05 -10.007041 0 554496 -10.007041 -10.007041 -1.3189249e-09 6.3685116e-09 2.979316e-07 -3.0825689e-07 -10.007041 0 Loop time of 10.8499 on 1 procs for 1062 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0066670967 -10.0070409027 -10.0070409027 Force two-norm initial, final = 0.0715408 2.02258e-09 Force max component initial, final = 0.0685171 8.08585e-10 Final line search alpha, max atom move = 0.5 4.04292e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 95.51 Neigh | 0.020924 | 0.020924 | 0.020924 | 0.0 | 0.19 Comm | 0.14379 | 0.14379 | 0.14379 | 0.0 | 1.33 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0029039 | 0.0029039 | 0.0029039 | 0.0 | 0.03 Other | | 0.3194 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 19 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 : 554496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554496 -10.011529 -10.011529 -8.7899789 3.7368467 -4.3199484 -25.786835 -10.011529 0 554500 -10.011666 -10.011666 -4.9699636 -0.44572471 20.441808 -34.905974 -10.011666 0 554600 -10.011888 -10.011888 0.17420001 0.1449749 0.17519842 0.2024267 -10.011888 0 554700 -10.011889 -10.011889 0.0069604841 0.086726248 0.157898 -0.22374279 -10.011889 0 554800 -10.011889 -10.011889 -0.059143909 -0.042160879 -0.048201435 -0.087069412 -10.011889 0 554900 -10.011889 -10.011889 0.016497342 -0.0017000963 0.02733029 0.023861834 -10.011889 0 555000 -10.011889 -10.011889 0.0047608342 0.016171981 -0.0028199595 0.00093048143 -10.011889 0 555100 -10.011889 -10.011889 0.0024760704 -0.0025041256 0.0051760985 0.0047562385 -10.011889 0 555200 -10.011889 -10.011889 1.9376372e-05 -0.00051838429 9.2445022e-05 0.00048406839 -10.011889 0 555202 -10.011889 -10.011889 -2.2899972e-07 1.2030416e-06 -5.9968318e-07 -1.2903576e-06 -10.011889 0 Loop time of 6.33566 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0115286076 -10.0118889828 -10.0118889828 Force two-norm initial, final = 0.0707779 2.24617e-07 Force max component initial, final = 0.0676127 4.37167e-08 Final line search alpha, max atom move = 0.5 2.18584e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0482 | 6.0482 | 6.0482 | 0.0 | 95.46 Neigh | 0.05687 | 0.05687 | 0.05687 | 0.0 | 0.90 Comm | 0.058311 | 0.058311 | 0.058311 | 0.0 | 0.92 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.01 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.03 Other | | 0.1698 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 39 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 : 555202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555202 -10.01571 -10.01571 -7.1991176 3.936966 -4.256947 -21.277372 -10.01571 0 555300 -10.01596 -10.01596 -1.0056274 -0.39594254 -1.0480045 -1.5729351 -10.01596 0 555400 -10.015963 -10.015963 -0.19134775 -0.039841901 -0.29935436 -0.234847 -10.015963 0 555500 -10.015963 -10.015963 -0.018674348 0.085902585 -0.066743178 -0.07518245 -10.015963 0 555600 -10.015963 -10.015963 -0.026912413 -0.059844044 -0.054561625 0.03366843 -10.015963 0 555700 -10.015963 -10.015963 0.0019489129 -0.013182937 -0.01778598 0.036815655 -10.015963 0 555800 -10.015963 -10.015963 0.0013016833 -0.00033268544 0.00041142583 0.0038263095 -10.015963 0 555900 -10.015963 -10.015963 0.00028587137 0.00031585591 0.00022461439 0.00031714382 -10.015963 0 556000 -10.015963 -10.015963 -1.3760093e-05 -9.3591562e-05 -2.6614885e-05 7.8926168e-05 -10.015963 0 556100 -10.015963 -10.015963 2.5346866e-08 -1.1136735e-06 -5.8239847e-07 1.7721125e-06 -10.015963 0 556200 -10.015963 -10.015963 7.7569003e-10 -1.6488682e-09 -2.1822523e-09 6.1581906e-09 -10.015963 0 556260 -10.015963 -10.015963 -4.64708e-10 -1.8986352e-10 -7.7270053e-10 -4.3155995e-10 -10.015963 0 Loop time of 10.6939 on 1 procs for 1058 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0157099394 -10.0159631019 -10.0159631019 Force two-norm initial, final = 0.0591164 3.96415e-12 Force max component initial, final = 0.0557692 2.02493e-12 Final line search alpha, max atom move = 0.5 1.01246e-12 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 95.91 Neigh | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.16 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 1.04 Output | 0.013708 | 0.013708 | 0.013708 | 0.0 | 0.13 Modify | 0.0033736 | 0.0033736 | 0.0033736 | 0.0 | 0.03 Other | | 0.292 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 556260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556260 -10.018307 -10.018307 -4.350128 3.7823725 -3.8153138 -13.017443 -10.018307 0 556300 -10.018394 -10.018394 -0.15697446 -0.1256966 -0.14233427 -0.2028925 -10.018394 0 556400 -10.0184 -10.0184 0.17824549 0.1161016 0.15519937 0.26343549 -10.0184 0 556500 -10.0184 -10.0184 0.16594663 0.066717425 0.16177169 0.26935077 -10.0184 0 556600 -10.018401 -10.018401 0.062781162 -0.0068472318 0.010727559 0.18446316 -10.018401 0 556700 -10.018402 -10.018402 0.0022699491 -0.0048023641 -0.018534843 0.030147054 -10.018402 0 556800 -10.018402 -10.018402 0.00048215103 0.0002669339 0.00023951041 0.00094000877 -10.018402 0 556900 -10.018402 -10.018402 -0.00013178827 -0.00022405418 -5.834526e-05 -0.00011296537 -10.018402 0 556965 -10.018402 -10.018402 3.0891472e-07 6.583115e-08 2.4995793e-06 -1.6386663e-06 -10.018402 0 Loop time of 7.56588 on 1 procs for 705 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0183070826 -10.0184016377 -10.0184016377 Force two-norm initial, final = 0.0376835 1.08019e-08 Force max component initial, final = 0.0341099 6.54927e-09 Final line search alpha, max atom move = 0.5 3.27463e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2024 | 7.2024 | 7.2024 | 0.0 | 95.20 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 0.18 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 1.49 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.01 Modify | 0.0049179 | 0.0049179 | 0.0049179 | 0.0 | 0.07 Other | | 0.2312 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 556965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556965 -10.018457 -10.018457 -0.037232226 3.2703427 -2.872633 -0.50940637 -10.018457 0 557000 -10.018458 -10.018458 0.0097612149 0.011814989 0.01235624 0.0051124156 -10.018458 0 557100 -10.018458 -10.018458 -0.00069598992 -0.00048233348 -0.0012879329 -0.00031770334 -10.018458 0 557200 -10.018458 -10.018458 1.5553931e-05 2.3730384e-05 8.5891769e-06 1.4342232e-05 -10.018458 0 557279 -10.018458 -10.018458 1.187111e-06 2.6307247e-06 1.0656068e-07 8.240476e-07 -10.018458 0 Loop time of 2.92123 on 1 procs for 314 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0184568127 -10.0184576007 -10.0184576007 Force two-norm initial, final = 0.0114859 9.45559e-09 Force max component initial, final = 0.00856794 6.89163e-09 Final line search alpha, max atom move = 1 6.89163e-09 Iterations, force evaluations = 314 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8238 | 2.8238 | 2.8238 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.88 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.07071 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 557279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557279 -10.015803 -10.015803 4.9511527 2.3748357 -1.6715026 14.150125 -10.015803 0 557300 -10.015892 -10.015892 -0.12749145 0.076655462 -0.23018918 -0.22894063 -10.015892 0 557400 -10.015902 -10.015902 -0.11096686 -0.13239319 -0.34764686 0.14713948 -10.015902 0 557500 -10.015904 -10.015904 -0.16308868 -0.11907703 -0.26722404 -0.10296496 -10.015904 0 557600 -10.015904 -10.015904 -0.0030008978 -0.020327546 0.099237331 -0.087912479 -10.015904 0 557700 -10.015905 -10.015905 -0.0027295998 -0.0031517494 -0.0026922109 -0.002344839 -10.015905 0 557800 -10.015905 -10.015905 0.0075372391 0.01662322 0.00047730823 0.0055111886 -10.015905 0 557900 -10.015905 -10.015905 2.9871298e-06 0.00039707039 0.0014687738 -0.0018568828 -10.015905 0 557985 -10.015905 -10.015905 7.8965758e-08 2.4599903e-07 9.5241732e-08 -1.0434349e-07 -10.015905 0 Loop time of 6.18133 on 1 procs for 706 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0158032129 -10.0159046517 -10.0159046517 Force two-norm initial, final = 0.0387574 2.2055e-07 Force max component initial, final = 0.0370717 4.42851e-08 Final line search alpha, max atom move = 0.5 2.21426e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9587 | 5.9587 | 5.9587 | 0.0 | 96.40 Neigh | 0.009727 | 0.009727 | 0.009727 | 0.0 | 0.16 Comm | 0.056979 | 0.056979 | 0.056979 | 0.0 | 0.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.03 Other | | 0.1539 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 557985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557985 -10.010857 -10.010857 9.5407393 1.3634422 -0.29143354 27.550209 -10.010857 0 558000 -10.011154 -10.011154 -6.893479 -3.0200137 -14.477817 -3.1826062 -10.011154 0 558100 -10.011214 -10.011214 0.071753884 0.22582795 0.10083012 -0.11139642 -10.011214 0 558200 -10.011215 -10.011215 -0.033009065 -0.10113801 -0.16701079 0.1691216 -10.011215 0 558300 -10.011216 -10.011216 0.10746042 0.13590763 0.046858818 0.13961482 -10.011216 0 558400 -10.011216 -10.011216 0.06488114 0.099802682 -0.10729849 0.20213923 -10.011216 0 558500 -10.011216 -10.011216 0.00092022341 -0.0023184459 0.0074619561 -0.00238284 -10.011216 0 558600 -10.011216 -10.011216 -0.0073216371 -0.0018120249 -0.017554337 -0.002598549 -10.011216 0 558700 -10.011216 -10.011216 -0.0014668014 -0.0022296786 -0.0020032159 -0.00016750983 -10.011216 0 558800 -10.011216 -10.011216 0.00029481121 -0.00021011236 -0.00047381287 0.0015683589 -10.011216 0 558900 -10.011216 -10.011216 0.00026943329 0.00027757331 0.00029154537 0.0002391812 -10.011216 0 559000 -10.011216 -10.011216 3.2581391e-06 1.5887674e-05 1.9352506e-05 -2.5465763e-05 -10.011216 0 559040 -10.011216 -10.011216 1.2769247e-06 3.9282494e-06 4.5627422e-06 -4.6602174e-06 -10.011216 0 Loop time of 7.88478 on 1 procs for 1055 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0108574693 -10.0112164823 -10.0112164823 Force two-norm initial, final = 0.0740667 3.24702e-08 Force max component initial, final = 0.072191 1.22105e-08 Final line search alpha, max atom move = 0.5 6.10524e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5693 | 7.5693 | 7.5693 | 0.0 | 96.00 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 0.22 Comm | 0.087379 | 0.087379 | 0.087379 | 0.0 | 1.11 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Modify | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.03 Other | | 0.2076 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 559040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559040 -10.00464 -10.00464 12.539915 0.092370047 0.82707844 36.700298 -10.00464 0 559100 -10.005233 -10.005233 0.081675502 -2.5504347 0.14691422 2.648547 -10.005233 0 559200 -10.005246 -10.005246 0.039675481 -0.09674762 0.015554835 0.20021923 -10.005246 0 559300 -10.005246 -10.005246 0.0076014452 0.014365592 0.011939429 -0.0035006852 -10.005246 0 559400 -10.005246 -10.005246 -0.0024726117 -0.0021414934 -0.0030108069 -0.0022655347 -10.005246 0 559500 -10.005246 -10.005246 0.00075703313 0.00037733963 0.00085376914 0.0010399906 -10.005246 0 559600 -10.005246 -10.005246 -3.120396e-05 0.00010592528 1.6865963e-05 -0.00021640312 -10.005246 0 559700 -10.005246 -10.005246 -5.3140497e-06 -7.0834396e-06 -9.1060332e-06 2.4732367e-07 -10.005246 0 559751 -10.005246 -10.005246 -1.6889098e-10 1.9734903e-09 -7.4151964e-08 7.1671801e-08 -10.005246 0 Loop time of 7.92474 on 1 procs for 711 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0046403403 -10.0052460193 -10.0052460193 Force two-norm initial, final = 0.098545 5.28525e-10 Force max component initial, final = 0.0961988 1.94443e-10 Final line search alpha, max atom move = 0.5 9.72215e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6202 | 7.6202 | 7.6202 | 0.0 | 96.16 Neigh | 0.02022 | 0.02022 | 0.02022 | 0.0 | 0.26 Comm | 0.094328 | 0.094328 | 0.094328 | 0.0 | 1.19 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.02 Other | | 0.1881 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 559751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559751 -9.9981154 -9.9981154 13.449972 -1.4687771 1.4173721 40.401322 -9.9981154 0 559800 -9.9988112 -9.9988112 1.5995314 4.5472583 2.7462257 -2.4948897 -9.9988112 0 559900 -9.9988335 -9.9988335 -0.12366292 0.49668383 -0.12843468 -0.73923792 -9.9988335 0 560000 -9.998834 -9.998834 0.043918547 0.039203307 0.01666334 0.075888995 -9.998834 0 560100 -9.998834 -9.998834 0.014461244 0.017315217 -0.00034408895 0.026412604 -9.998834 0 560200 -9.998834 -9.998834 0.00065260742 -0.0039049145 -0.0035660837 0.0094288204 -9.998834 0 560300 -9.998834 -9.998834 0.00012516062 -3.1553743e-05 -0.00010561186 0.00051264747 -9.998834 0 560400 -9.998834 -9.998834 0.00085369083 0.0001496329 0.00042962721 0.0019818124 -9.998834 0 560467 -9.998834 -9.998834 6.0789132e-06 1.1691784e-05 1.0458792e-05 -3.9138361e-06 -9.998834 0 Loop time of 6.7693 on 1 procs for 716 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99811535735 -9.99883403331 -9.99883403331 Force two-norm initial, final = 0.108606 8.65838e-08 Force max component initial, final = 0.105946 3.06785e-08 Final line search alpha, max atom move = 0.5 1.53393e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5347 | 6.5347 | 6.5347 | 0.0 | 96.53 Neigh | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.29 Comm | 0.053832 | 0.053832 | 0.053832 | 0.0 | 0.80 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.03 Other | | 0.1594 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 560467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560467 -9.9918886 -9.9918886 13.475225 -2.0112641 1.7122796 40.724661 -9.9918886 0 560500 -9.9925525 -9.9925525 -0.20407528 -0.26077549 -0.061742684 -0.28970767 -9.9925525 0 560600 -9.9925943 -9.9925943 -0.23220866 -0.4703594 0.10243587 -0.32870246 -9.9925943 0 560700 -9.9925948 -9.9925948 0.0058093981 -0.17858203 0.079739414 0.11627081 -9.9925948 0 560800 -9.9925949 -9.9925949 0.0035578078 -0.045326936 0.04594356 0.010056799 -9.9925949 0 560900 -9.992595 -9.992595 0.021395519 0.10116596 0.067967346 -0.10494675 -9.992595 0 561000 -9.992595 -9.992595 0.00064806467 0.00056437567 0.0010053359 0.00037448248 -9.992595 0 561100 -9.992595 -9.992595 0.00025983819 -6.0362499e-05 -0.00012874145 0.00096861854 -9.992595 0 561145 -9.992595 -9.992595 -0.00055066974 -0.00062816621 -0.00085806437 -0.00016577865 -9.992595 0 Loop time of 6.57881 on 1 procs for 678 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99188863736 -9.99259503281 -9.99259503281 Force two-norm initial, final = 0.109506 2.84739e-06 Force max component initial, final = 0.106845 2.2522e-06 Final line search alpha, max atom move = 1 2.2522e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3155 | 6.3155 | 6.3155 | 0.0 | 96.00 Neigh | 0.054868 | 0.054868 | 0.054868 | 0.0 | 0.83 Comm | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.94 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.02 Other | | 0.1447 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561145 -9.9902141 -9.9902141 4.682681 1.0910988 -1.2683464 14.225291 -9.9902141 0 561200 -9.9903029 -9.9903029 0.30475748 0.36229806 0.4791765 0.072797874 -9.9903029 0 561300 -9.9903068 -9.9903068 0.03663353 -0.017272162 -0.078561312 0.20573407 -9.9903068 0 561400 -9.9903072 -9.9903072 -0.049217581 -0.065685768 0.008782522 -0.090749496 -9.9903072 0 561500 -9.9903073 -9.9903073 -0.0010447012 0.0044901635 0.0061323346 -0.013756602 -9.9903073 0 561600 -9.9903073 -9.9903073 0.00020764111 0.0005869457 0.00050764412 -0.00047166651 -9.9903073 0 561700 -9.9903073 -9.9903073 0.00012133129 0.00012173525 0.00040479833 -0.00016253971 -9.9903073 0 561800 -9.9903073 -9.9903073 2.3029394e-05 2.72149e-05 2.2162041e-05 1.9711241e-05 -9.9903073 0 561861 -9.9903073 -9.9903073 3.7574763e-06 2.5366702e-06 4.6128301e-07 8.2744757e-06 -9.9903073 0 Loop time of 7.22639 on 1 procs for 716 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99021410329 -9.99030726737 -9.99030726737 Force two-norm initial, final = 0.0384314 2.81891e-08 Force max component initial, final = 0.0373401 2.17195e-08 Final line search alpha, max atom move = 0.5 1.08597e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0217 | 7.0217 | 7.0217 | 0.0 | 97.17 Neigh | 0.0093391 | 0.0093391 | 0.0093391 | 0.0 | 0.13 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.74 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.02 Other | | 0.1398 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 561861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561861 -9.983944 -9.983944 12.637044 -1.963685 1.3014022 38.573415 -9.983944 0 561900 -9.9845245 -9.9845245 1.0128646 4.3136455 -3.8511769 2.5761252 -9.9845245 0 562000 -9.9845671 -9.9845671 -0.071189187 -0.70572708 -0.074396909 0.56655643 -9.9845671 0 562100 -9.9845687 -9.9845687 -0.30650745 -0.51014163 -0.1918189 -0.21756182 -9.9845687 0 562200 -9.9845694 -9.9845694 -0.043832861 0.1080241 -0.10204023 -0.13748246 -9.9845694 0 562300 -9.9845697 -9.9845697 0.080467183 0.096982898 0.088015561 0.05640309 -9.9845697 0 562400 -9.9845697 -9.9845697 0.00043280576 0.0029777566 0.0033370658 -0.0050164051 -9.9845697 0 562500 -9.9845697 -9.9845697 -0.0003986757 -0.00034010591 -0.0003296033 -0.00052631788 -9.9845697 0 562567 -9.9845697 -9.9845697 1.4134218e-07 1.8577486e-05 -1.6677573e-05 -1.475887e-06 -9.9845697 0 Loop time of 5.56477 on 1 procs for 706 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9839439523 -9.98456973095 -9.98456973095 Force two-norm initial, final = 0.103694 8.2032e-07 Force max component initial, final = 0.101271 2.18025e-07 Final line search alpha, max atom move = 0.5 1.09013e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2919 | 5.2919 | 5.2919 | 0.0 | 95.10 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 0.48 Comm | 0.091384 | 0.091384 | 0.091384 | 0.0 | 1.64 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.03 Other | | 0.1527 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 562567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562567 -9.9791044 -9.9791044 10.875793 -2.3540461 1.1869637 33.794463 -9.9791044 0 562600 -9.9795487 -9.9795487 -0.14520716 -0.53110969 0.28129371 -0.18580549 -9.9795487 0 562700 -9.9795874 -9.9795874 0.035577065 0.0165999 0.04829213 0.041839166 -9.9795874 0 562800 -9.9795875 -9.9795875 0.066791757 0.055900754 0.1265272 0.017947317 -9.9795875 0 562900 -9.9795876 -9.9795876 0.0108522 0.022552033 0.0054768519 0.0045277147 -9.9795876 0 563000 -9.9795876 -9.9795876 -0.013327799 -0.034263461 0.0014050302 -0.0071249672 -9.9795876 0 563100 -9.9795876 -9.9795876 -0.017157894 -0.03345339 -0.0010934109 -0.016926882 -9.9795876 0 563200 -9.9795876 -9.9795876 -0.0045211188 -0.0099266846 0.0027879902 -0.0064246621 -9.9795876 0 563300 -9.9795876 -9.9795876 0.0042512572 0.0074118737 0.0075015477 -0.0021596498 -9.9795876 0 563400 -9.9795876 -9.9795876 -8.2874788e-06 -8.641841e-05 5.8487795e-05 3.0681782e-06 -9.9795876 0 563423 -9.9795876 -9.9795876 5.9888928e-07 -2.3227776e-05 2.0081536e-05 4.9429078e-06 -9.9795876 0 Loop time of 7.67695 on 1 procs for 856 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97910443703 -9.97958759044 -9.97958759044 Force two-norm initial, final = 0.0909552 8.20582e-08 Force max component initial, final = 0.0887673 6.10424e-08 Final line search alpha, max atom move = 1 6.10424e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3814 | 7.3814 | 7.3814 | 0.0 | 96.15 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.19 Comm | 0.064419 | 0.064419 | 0.064419 | 0.0 | 0.84 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0019846 | 0.0019846 | 0.0019846 | 0.0 | 0.03 Other | | 0.2141 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 563423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563423 -9.9750613 -9.9750613 9.1459889 -2.395436 1.2426059 28.590797 -9.9750613 0 563500 -9.9754058 -9.9754058 -0.5520533 -0.28444661 -0.41127656 -0.96043674 -9.9754058 0 563600 -9.9754085 -9.9754085 0.28822607 0.31838644 0.48657284 0.05971893 -9.9754085 0 563700 -9.975409 -9.975409 -0.19973881 -0.25391538 -0.0091216693 -0.33617939 -9.975409 0 563800 -9.9754094 -9.9754094 -0.0091569575 -0.11644744 0.068685028 0.020291542 -9.9754094 0 563900 -9.9754094 -9.9754094 0.00032613792 -0.00058355623 0.00081468224 0.00074728775 -9.9754094 0 564000 -9.9754094 -9.9754094 0.0001696441 -0.0006175256 0.00035701394 0.00076944396 -9.9754094 0 564100 -9.9754094 -9.9754094 1.1829755e-05 -1.941979e-05 1.5641293e-05 3.9267762e-05 -9.9754094 0 564129 -9.9754094 -9.9754094 2.4435142e-09 4.3849347e-08 -1.0717311e-07 7.0654307e-08 -9.9754094 0 Loop time of 5.8239 on 1 procs for 706 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97506129191 -9.97540944773 -9.97540944773 Force two-norm initial, final = 0.0770512 4.54748e-09 Force max component initial, final = 0.0751316 1.09205e-09 Final line search alpha, max atom move = 0.5 5.46025e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6185 | 5.6185 | 5.6185 | 0.0 | 96.47 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 0.21 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 0.88 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.03 Other | | 0.1404 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 564129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564129 -9.9718046 -9.9718046 7.3035891 -2.0104601 0.77751753 23.14371 -9.9718046 0 564200 -9.9720299 -9.9720299 -0.53724134 -0.81678291 0.50189642 -1.2968375 -9.9720299 0 564300 -9.9720348 -9.9720348 0.15998156 0.46857368 -0.31924115 0.33061213 -9.9720348 0 564400 -9.9720354 -9.9720354 -0.0085229991 -0.10994436 0.055723918 0.028651449 -9.9720354 0 564500 -9.9720354 -9.9720354 0.031024882 0.058681057 0.0029895509 0.031404038 -9.9720354 0 564600 -9.9720355 -9.9720355 0.0049757118 -0.0088511258 0.055283373 -0.031505112 -9.9720355 0 564700 -9.9720355 -9.9720355 -0.0026277373 0.0023889773 -0.005626127 -0.0046460622 -9.9720355 0 564800 -9.9720355 -9.9720355 0.0028154823 0.00056416717 0.0068846407 0.00099763908 -9.9720355 0 564900 -9.9720355 -9.9720355 -4.325352e-05 -0.00029104282 -6.6272307e-06 0.00016790949 -9.9720355 0 565000 -9.9720355 -9.9720355 0.0005724004 -0.00010061061 0.00083216225 0.00098564955 -9.9720355 0 565093 -9.9720355 -9.9720355 1.0634513e-05 1.2859417e-05 3.900871e-05 -1.9964589e-05 -9.9720355 0 Loop time of 8.68733 on 1 procs for 964 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97180464436 -9.97203548466 -9.97203548466 Force two-norm initial, final = 0.0623677 1.23084e-07 Force max component initial, final = 0.0608406 1.02576e-07 Final line search alpha, max atom move = 1 1.02576e-07 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3645 | 8.3645 | 8.3645 | 0.0 | 96.28 Neigh | 0.0097523 | 0.0097523 | 0.0097523 | 0.0 | 0.11 Comm | 0.072953 | 0.072953 | 0.072953 | 0.0 | 0.84 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.03 Other | | 0.2375 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565093 -9.9693106 -9.9693106 5.5014156 -1.7829681 0.63832345 17.648891 -9.9693106 0 565100 -9.9693998 -9.9693998 0.04523381 0.042509002 0.62387981 -0.53068738 -9.9693998 0 565200 -9.9694472 -9.9694472 0.043015235 -0.066460551 0.0985082 0.096998056 -9.9694472 0 565300 -9.9694477 -9.9694477 0.035280968 0.033882338 0.08198093 -0.010020364 -9.9694477 0 565400 -9.9694477 -9.9694477 0.01503957 0.032915893 0.021617794 -0.0094149785 -9.9694477 0 565500 -9.9694477 -9.9694477 -0.01638599 -0.019518286 -0.010587877 -0.019051807 -9.9694477 0 565600 -9.9694477 -9.9694477 0.00042143557 0.0022917951 0.0021933716 -0.0032208599 -9.9694477 0 565668 -9.9694477 -9.9694477 -0.0010831287 -0.00051783978 -0.0008440144 -0.0018875319 -9.9694477 0 Loop time of 5.26964 on 1 procs for 575 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96931059231 -9.96944772585 -9.96944772585 Force two-norm initial, final = 0.0476358 5.6413e-06 Force max component initial, final = 0.0464102 4.96352e-06 Final line search alpha, max atom move = 1 4.96352e-06 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0101 | 5.0101 | 5.0101 | 0.0 | 95.07 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 0.28 Comm | 0.076206 | 0.076206 | 0.076206 | 0.0 | 1.45 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.03 Other | | 0.167 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48120 ave 48120 max 48120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48120 Ave neighs/atom = 414.828 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565668 -9.9675506 -9.9675506 3.9560457 -1.2541828 0.50246986 12.61985 -9.9675506 0 565700 -9.9676155 -9.9676155 0.27391684 0.30971079 0.3246193 0.18742044 -9.9676155 0 565800 -9.9676202 -9.9676202 0.12326986 0.13810684 0.12747035 0.1042324 -9.9676202 0 565900 -9.9676202 -9.9676202 -0.034407276 -0.037858059 -0.042478587 -0.022885182 -9.9676202 0 566000 -9.9676202 -9.9676202 0.010741156 -0.0017319021 0.0061174194 0.02783795 -9.9676202 0 566100 -9.9676202 -9.9676202 -0.0037027497 -0.0040340321 -0.0050383119 -0.0020359051 -9.9676202 0 566200 -9.9676202 -9.9676202 0.0020579292 0.0015471586 -0.00014534346 0.0047719724 -9.9676202 0 566300 -9.9676202 -9.9676202 0.00038699899 0.00062764909 0.001314237 -0.00078088913 -9.9676202 0 566400 -9.9676202 -9.9676202 0.00043425626 -0.0025263474 0.0018600639 0.0019690523 -9.9676202 0 566441 -9.9676202 -9.9676202 -5.5053276e-05 0.00020972551 -1.823135e-05 -0.00035665399 -9.9676202 0 Loop time of 6.98072 on 1 procs for 773 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96755056859 -9.96762021714 -9.96762021714 Force two-norm initial, final = 0.0340422 1.39387e-06 Force max component initial, final = 0.0331937 9.38101e-07 Final line search alpha, max atom move = 1 9.38101e-07 Iterations, force evaluations = 773 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6962 | 6.6962 | 6.6962 | 0.0 | 95.92 Neigh | 0.009397 | 0.009397 | 0.009397 | 0.0 | 0.13 Comm | 0.059237 | 0.059237 | 0.059237 | 0.0 | 0.85 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.014267 | 0.014267 | 0.014267 | 0.0 | 0.20 Other | | 0.2013 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 566441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566441 -9.966516 -9.966516 2.305849 -0.72745283 0.26317074 7.381829 -9.966516 0 566500 -9.9665389 -9.9665389 0.13539417 0.038069316 0.19717105 0.17094214 -9.9665389 0 566600 -9.9665396 -9.9665396 0.097405476 0.081929267 0.1452691 0.065018063 -9.9665396 0 566700 -9.9665399 -9.9665399 0.056204873 0.062527775 0.060188342 0.045898502 -9.9665399 0 566800 -9.9665404 -9.9665404 0.037301368 -0.034998928 0.15323643 -0.0063333949 -9.9665404 0 566900 -9.9665405 -9.9665405 0.0091747883 0.0020643016 -0.0051187428 0.030578806 -9.9665405 0 567000 -9.9665405 -9.9665405 0.00015308444 0.00019113548 0.00032222352 -5.4105691e-05 -9.9665405 0 567100 -9.9665405 -9.9665405 0.0002789948 6.8819267e-05 0.0001006225 0.00066754265 -9.9665405 0 567147 -9.9665405 -9.9665405 -9.8395813e-07 -1.1089174e-06 -5.7351213e-07 -1.2694448e-06 -9.9665405 0 Loop time of 6.56434 on 1 procs for 706 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96651603899 -9.96654054228 -9.96654054228 Force two-norm initial, final = 0.0199147 1.51095e-07 Force max component initial, final = 0.0194197 3.06741e-08 Final line search alpha, max atom move = 0.5 1.5337e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.131 | 6.131 | 6.131 | 0.0 | 93.40 Neigh | 0.0077875 | 0.0077875 | 0.0077875 | 0.0 | 0.12 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.86 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.01 Modify | 0.027755 | 0.027755 | 0.027755 | 0.0 | 0.42 Other | | 0.2755 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 567147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567147 -9.966186 -9.966186 0.78156424 -0.1532116 0.051126526 2.4467778 -9.966186 0 567200 -9.9661886 -9.9661886 -0.013033991 0.040920904 -0.062109234 -0.017913644 -9.9661886 0 567300 -9.9661887 -9.9661887 0.0065836115 0.0038064759 0.017386106 -0.0014417472 -9.9661887 0 567400 -9.9661887 -9.9661887 0.0020838472 0.002536774 0.0011527353 0.0025620322 -9.9661887 0 567500 -9.9661887 -9.9661887 1.3503011e-05 0.00023126866 -0.00023575253 4.4992901e-05 -9.9661887 0 567525 -9.9661887 -9.9661887 -2.0015592e-05 1.3890797e-05 -3.4905782e-05 -3.903179e-05 -9.9661887 0 Loop time of 3.56337 on 1 procs for 378 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96618596259 -9.96618865819 -9.96618865819 Force two-norm initial, final = 0.00657694 7.19903e-07 Force max component initial, final = 0.00643753 1.26731e-07 Final line search alpha, max atom move = 0.5 6.33657e-08 Iterations, force evaluations = 378 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4475 | 3.4475 | 3.4475 | 0.0 | 96.75 Neigh | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.07 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.65 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.02 Other | | 0.08939 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 567525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567525 -9.966555 -9.966555 -0.72794429 0.28969492 0.00012668158 -2.4736545 -9.966555 0 567600 -9.9665578 -9.9665578 0.067351964 0.048997522 0.019247549 0.13381082 -9.9665578 0 567700 -9.9665578 -9.9665578 0.0010203083 0.0019373938 -0.0002711134 0.0013946446 -9.9665578 0 567800 -9.9665578 -9.9665578 0.00018526035 -9.1691963e-05 0.00030172837 0.00034574465 -9.9665578 0 567880 -9.9665578 -9.9665578 -2.0398761e-08 7.9308889e-07 -1.3125391e-08 -8.4115978e-07 -9.9665578 0 Loop time of 2.50879 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96655502345 -9.96655777523 -9.96655777523 Force two-norm initial, final = 0.00667672 4.9137e-08 Force max component initial, final = 0.00650848 1.01402e-08 Final line search alpha, max atom move = 0.5 5.0701e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4267 | 2.4267 | 2.4267 | 0.0 | 96.73 Neigh | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.07 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.86 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.02 Other | | 0.05816 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 567880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567880 -9.9676338 -9.9676338 -2.2720006 0.6570267 -0.27802635 -7.195002 -9.9676338 0 567900 -9.967655 -9.967655 -0.17163327 -0.1956608 0.45945548 -0.77869448 -9.967655 0 568000 -9.967658 -9.967658 0.017325813 0.054874865 -0.012937881 0.010040456 -9.967658 0 568100 -9.9676581 -9.9676581 -0.0010057253 -0.0029458898 -0.0047331905 0.0046619044 -9.9676581 0 568200 -9.9676581 -9.9676581 0.00018852134 -0.0018417509 0.0028208053 -0.00041349037 -9.9676581 0 568300 -9.9676581 -9.9676581 -0.0017494681 -0.0016001191 -0.0016748159 -0.0019734692 -9.9676581 0 568400 -9.9676581 -9.9676581 0.0006663471 0.00049372891 0.00059259378 0.0009127186 -9.9676581 0 568500 -9.9676581 -9.9676581 -4.6353223e-06 -3.8534862e-06 -3.2565154e-06 -6.7959653e-06 -9.9676581 0 568591 -9.9676581 -9.9676581 -1.1315651e-09 -1.7987284e-07 -3.1797302e-08 2.0827545e-07 -9.9676581 0 Loop time of 6.80797 on 1 procs for 711 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96763379191 -9.96765809137 -9.96765809137 Force two-norm initial, final = 0.0193936 1.26786e-09 Force max component initial, final = 0.0189302 5.47977e-10 Final line search alpha, max atom move = 0.5 2.73989e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5846 | 6.5846 | 6.5846 | 0.0 | 96.72 Neigh | 0.0043681 | 0.0043681 | 0.0043681 | 0.0 | 0.06 Comm | 0.068666 | 0.068666 | 0.068666 | 0.0 | 1.01 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.01 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.02 Other | | 0.1486 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 568591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568591 -9.9694284 -9.9694284 -3.6895736 1.1074065 -0.42893517 -11.747192 -9.9694284 0 568600 -9.9694735 -9.9694735 -0.68878536 -0.089892643 0.13315225 -2.1096157 -9.9694735 0 568700 -9.9694949 -9.9694949 0.15463083 0.26745889 -0.21017815 0.40661175 -9.9694949 0 568800 -9.9694951 -9.9694951 0.018478258 0.0358482 0.0067649042 0.012821671 -9.9694951 0 568900 -9.9694951 -9.9694951 -0.00076168807 0.0031065014 -0.0027649615 -0.0026266041 -9.9694951 0 569000 -9.9694951 -9.9694951 -0.0108994 -0.011768038 -0.0094395211 -0.01149064 -9.9694951 0 569100 -9.9694951 -9.9694951 -0.00048875952 -0.0010111441 -0.0007446421 0.00028950766 -9.9694951 0 569195 -9.9694951 -9.9694951 0.00043876622 0.00078629743 0.00064474169 -0.00011474046 -9.9694951 0 Loop time of 5.0501 on 1 procs for 604 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9694284041 -9.96949507954 -9.96949507954 Force two-norm initial, final = 0.0316784 2.85961e-06 Force max component initial, final = 0.0309038 2.06815e-06 Final line search alpha, max atom move = 1 2.06815e-06 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8771 | 4.8771 | 4.8771 | 0.0 | 96.57 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 0.31 Comm | 0.052928 | 0.052928 | 0.052928 | 0.0 | 1.05 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.02 Other | | 0.1033 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 569195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569195 -9.9719586 -9.9719586 -5.120346 1.4659044 -0.58849493 -16.238447 -9.9719586 0 569200 -9.9720425 -9.9720425 -6.8127724 -4.4505254 -4.3743785 -11.613413 -9.9720425 0 569300 -9.9720864 -9.9720864 -0.32543347 -0.36244972 -0.017555231 -0.59629547 -9.9720864 0 569400 -9.9720883 -9.9720883 0.096384616 0.028842441 0.067555389 0.19275602 -9.9720883 0 569500 -9.9720885 -9.9720885 -0.15246849 -0.12410752 -0.24341373 -0.089884233 -9.9720885 0 569600 -9.9720886 -9.9720886 0.0020846156 0.013038587 -0.0029604101 -0.00382433 -9.9720886 0 569700 -9.9720887 -9.9720887 0.0023187744 0.0028097972 -0.00059025738 0.0047367833 -9.9720887 0 569800 -9.9720887 -9.9720887 0.00051585166 0.0008854435 -1.2845765e-05 0.00067495723 -9.9720887 0 569900 -9.9720887 -9.9720887 -1.559147e-06 -6.1299361e-06 9.8674951e-06 -8.415e-06 -9.9720887 0 570000 -9.9720887 -9.9720887 -0.00011306762 4.4417141e-05 -0.00027507948 -0.00010854051 -9.9720887 0 570100 -9.9720887 -9.9720887 -0.00020857065 -0.00034455197 -4.5881261e-05 -0.00023527872 -9.9720887 0 570200 -9.9720887 -9.9720887 -4.0352597e-05 4.356026e-05 -0.00012282708 -4.1790974e-05 -9.9720887 0 570300 -9.9720887 -9.9720887 -1.134517e-06 -4.2784514e-06 8.6051054e-06 -7.7302051e-06 -9.9720887 0 570400 -9.9720887 -9.9720887 1.4190715e-05 1.9720137e-05 1.5754827e-05 7.0971807e-06 -9.9720887 0 570500 -9.9720887 -9.9720887 8.2017098e-08 1.4435324e-07 -5.3551774e-07 6.3721579e-07 -9.9720887 0 570539 -9.9720887 -9.9720887 7.6308192e-08 1.8440991e-07 1.0023322e-07 -5.5718551e-08 -9.9720887 0 Loop time of 9.79314 on 1 procs for 1344 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 = -9.97195856226 -9.97208865656 -9.97208865656 Force two-norm initial, final = 0.0437743 6.27744e-10 Force max component initial, final = 0.0427116 4.84919e-10 Final line search alpha, max atom move = 1 4.84919e-10 Iterations, force evaluations = 1344 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4761 | 9.4761 | 9.4761 | 0.0 | 96.76 Neigh | 0.0062077 | 0.0062077 | 0.0062077 | 0.0 | 0.06 Comm | 0.085061 | 0.085061 | 0.085061 | 0.0 | 0.87 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.01 Modify | 0.0026019 | 0.0026019 | 0.0026019 | 0.0 | 0.03 Other | | 0.2226 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 570539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570539 -9.9752512 -9.9752512 -6.5672749 1.6549652 -0.75131812 -20.605472 -9.9752512 0 570600 -9.9754603 -9.9754603 -1.4634814 -1.6078384 -0.76306899 -2.0195367 -9.9754603 0 570700 -9.975465 -9.975465 -0.0062215188 -0.032849678 -0.046878542 0.061063663 -9.975465 0 570800 -9.9754652 -9.9754652 -0.004712371 -0.026381173 -0.014004236 0.026248295 -9.9754652 0 570900 -9.9754652 -9.9754652 -0.052960696 -0.049409262 -0.06584753 -0.043625296 -9.9754652 0 571000 -9.9754652 -9.9754652 0.013679909 -0.017241221 0.0097093469 0.0485716 -9.9754652 0 571100 -9.9754652 -9.9754652 0.0042889657 0.0064337323 0.0055509254 0.00088223933 -9.9754652 0 571200 -9.9754652 -9.9754652 -0.00030749885 -0.00029266198 0.00011078883 -0.0007406234 -9.9754652 0 571300 -9.9754652 -9.9754652 -8.0012472e-05 -5.2804855e-05 -7.9454284e-05 -0.00010777828 -9.9754652 0 571380 -9.9754652 -9.9754652 -9.8703692e-05 -0.00015989651 -0.00012347555 -1.273902e-05 -9.9754652 0 Loop time of 6.69513 on 1 procs for 841 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97525119355 -9.97546520168 -9.97546520168 Force two-norm initial, final = 0.0555018 5.33197e-07 Force max component initial, final = 0.0541848 4.20324e-07 Final line search alpha, max atom move = 1 4.20324e-07 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4736 | 6.4736 | 6.4736 | 0.0 | 96.69 Neigh | 0.011341 | 0.011341 | 0.011341 | 0.0 | 0.17 Comm | 0.072088 | 0.072088 | 0.072088 | 0.0 | 1.08 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.02 Other | | 0.1363 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 571380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571380 -9.9793292 -9.9793292 -7.8213701 2.0028458 -0.83948578 -24.62747 -9.9793292 0 571400 -9.9796002 -9.9796002 -0.10174802 0.074742362 1.2879568 -1.6679432 -9.9796002 0 571500 -9.9796437 -9.9796437 0.317893 -0.14775187 0.98453927 0.1168916 -9.9796437 0 571600 -9.9796441 -9.9796441 -0.0054400462 -0.013497784 -0.080958218 0.078135863 -9.9796441 0 571700 -9.9796442 -9.9796442 0.0047218886 -0.05310526 -0.0011793725 0.068450298 -9.9796442 0 571800 -9.9796442 -9.9796442 -0.0027116717 -0.00350529 -0.0013592485 -0.0032704765 -9.9796442 0 571900 -9.9796442 -9.9796442 0.0006597562 0.0012016851 -0.0036001864 0.0043777699 -9.9796442 0 571927 -9.9796442 -9.9796442 -3.8039776e-05 2.6129826e-05 0.00020780247 -0.00034805162 -9.9796442 0 Loop time of 3.85868 on 1 procs for 547 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9793292272 -9.97964420871 -9.97964420871 Force two-norm initial, final = 0.0663485 1.10031e-06 Force max component initial, final = 0.0647408 9.14966e-07 Final line search alpha, max atom move = 1 9.14966e-07 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7217 | 3.7217 | 3.7217 | 0.0 | 96.45 Neigh | 0.015449 | 0.015449 | 0.015449 | 0.0 | 0.40 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.87 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.03 Other | | 0.08657 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 17 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 : 571927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571927 -9.9841935 -9.9841935 -9.2298937 1.912243 -0.98557614 -28.616348 -9.9841935 0 572000 -9.984612 -9.984612 0.30099211 0.41264832 -0.13747166 0.62779967 -9.984612 0 572100 -9.984625 -9.984625 -0.0013513263 0.18877345 -0.044105442 -0.14872199 -9.984625 0 572200 -9.9846251 -9.9846251 -0.019609777 -0.030631313 0.088448721 -0.11664674 -9.9846251 0 572300 -9.9846252 -9.9846252 0.0019993377 -0.0082180133 0.0026803484 0.011535678 -9.9846252 0 572400 -9.9846252 -9.9846252 0.0028799939 -0.0058978353 0.002233179 0.012304638 -9.9846252 0 572500 -9.9846252 -9.9846252 0.00043887293 -0.00087555045 -0.00073702452 0.0029291938 -9.9846252 0 572600 -9.9846252 -9.9846252 0.00073685722 -0.0002274836 -0.00073020132 0.0031682566 -9.9846252 0 572651 -9.9846252 -9.9846252 -2.4496279e-06 3.1961799e-06 2.7553221e-06 -1.3300386e-05 -9.9846252 0 Loop time of 6.17377 on 1 procs for 724 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98419347107 -9.98462519528 -9.98462519528 Force two-norm initial, final = 0.0770018 4.71847e-08 Force max component initial, final = 0.0751986 3.49515e-08 Final line search alpha, max atom move = 0.5 1.74758e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9527 | 5.9527 | 5.9527 | 0.0 | 96.42 Neigh | 0.016173 | 0.016173 | 0.016173 | 0.0 | 0.26 Comm | 0.046524 | 0.046524 | 0.046524 | 0.0 | 0.75 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.1568 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 572651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572651 -9.989813 -9.989813 -10.436066 1.6408127 -1.0899845 -31.859027 -9.989813 0 572700 -9.9903388 -9.9903388 -0.78304693 -1.448867 -0.92576116 0.025487386 -9.9903388 0 572800 -9.9903611 -9.9903611 0.12807359 0.059856941 0.32853176 -0.0041679258 -9.9903611 0 572900 -9.9903619 -9.9903619 0.12290488 0.22080501 0.16525321 -0.017343586 -9.9903619 0 573000 -9.9903625 -9.9903625 0.085827054 -0.036195856 0.14365262 0.1500244 -9.9903625 0 573100 -9.9903644 -9.9903644 -0.055222206 -0.087913997 -0.053908788 -0.023843834 -9.9903644 0 573200 -9.9903644 -9.9903644 -0.0031590218 0.0014983314 -0.0027825934 -0.0081928033 -9.9903644 0 573300 -9.9903644 -9.9903644 -0.0013936591 -0.0054066941 0.0019616838 -0.00073596689 -9.9903644 0 573400 -9.9903644 -9.9903644 7.8666782e-05 0.00011618958 0.00011505687 4.7539029e-06 -9.9903644 0 573500 -9.9903644 -9.9903644 8.6166751e-07 -1.3219645e-06 -5.8161082e-06 9.7230753e-06 -9.9903644 0 573600 -9.9903644 -9.9903644 -1.5257453e-07 -1.1497895e-07 -1.0114724e-07 -2.4159741e-07 -9.9903644 0 573700 -9.9903644 -9.9903644 7.0461754e-11 2.4943447e-10 2.2925538e-10 -2.6730459e-10 -9.9903644 0 573709 -9.9903644 -9.9903644 1.6891686e-10 1.7472266e-10 1.7354245e-10 1.5848548e-10 -9.9903644 0 Loop time of 8.43727 on 1 procs for 1058 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98981304197 -9.99036443655 -9.99036443655 Force two-norm initial, final = 0.0856619 1.42093e-12 Force max component initial, final = 0.0836834 4.58678e-13 Final line search alpha, max atom move = 0.5 2.29339e-13 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1206 | 8.1206 | 8.1206 | 0.0 | 96.25 Neigh | 0.033769 | 0.033769 | 0.033769 | 0.0 | 0.40 Comm | 0.079025 | 0.079025 | 0.079025 | 0.0 | 0.94 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0022898 | 0.0022898 | 0.0022898 | 0.0 | 0.03 Other | | 0.2013 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573709 -9.996076 -9.996076 -11.213369 1.3618198 -0.86593865 -34.135989 -9.996076 0 573800 -9.9967157 -9.9967157 0.43066014 1.5195627 0.47658968 -0.70417196 -9.9967157 0 573900 -9.9967224 -9.9967224 0.52681658 0.33615245 0.52818159 0.7161157 -9.9967224 0 574000 -9.9967235 -9.9967235 0.11738436 0.20798451 -0.094246338 0.23841491 -9.9967235 0 574100 -9.9967248 -9.9967248 0.0099898087 -0.059109805 0.041317887 0.047761344 -9.9967248 0 574200 -9.9967249 -9.9967249 0.0036988174 -0.0043814865 -0.00097677271 0.016454711 -9.9967249 0 574300 -9.9967249 -9.9967249 0.014580857 0.015413847 -0.0060881297 0.034416854 -9.9967249 0 574400 -9.9967249 -9.9967249 0.0036386987 0.0027266584 0.0045190837 0.0036703541 -9.9967249 0 574500 -9.9967249 -9.9967249 -0.0040615488 -0.0048239101 -0.0060478031 -0.0013129334 -9.9967249 0 574600 -9.9967249 -9.9967249 -1.5003574e-06 -1.6405479e-06 -3.5574888e-07 -2.5047755e-06 -9.9967249 0 574678 -9.9967249 -9.9967249 -7.3715901e-08 -1.0255365e-07 -5.1972376e-09 -1.1339682e-07 -9.9967249 0 Loop time of 7.60426 on 1 procs for 969 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 = -9.99607595701 -9.99672489499 -9.99672489499 Force two-norm initial, final = 0.0917264 5.31698e-10 Force max component initial, final = 0.0896203 2.97725e-10 Final line search alpha, max atom move = 1 2.97725e-10 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3158 | 7.3158 | 7.3158 | 0.0 | 96.21 Neigh | 0.042193 | 0.042193 | 0.042193 | 0.0 | 0.55 Comm | 0.067948 | 0.067948 | 0.067948 | 0.0 | 0.89 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.03 Other | | 0.176 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 574678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574678 -10.002724 -10.002724 -11.59695 0.81931713 -0.63247131 -34.977697 -10.002724 0 574700 -10.00334 -10.00334 -0.95111725 -0.4069497 0.13798536 -2.5843874 -10.00334 0 574800 -10.003408 -10.003408 0.26232963 -0.12687638 -0.092211505 1.0060768 -10.003408 0 574900 -10.003411 -10.003411 -0.32309456 -0.32823255 -0.46814809 -0.17290305 -10.003411 0 575000 -10.003412 -10.003412 -0.13094114 -0.20235473 -0.10104819 -0.089420502 -10.003412 0 575100 -10.003413 -10.003413 0.009168522 0.046223713 -0.078940088 0.060221941 -10.003413 0 575200 -10.003413 -10.003413 0.058507815 0.091183476 0.038898863 0.045441106 -10.003413 0 575300 -10.003413 -10.003413 -0.00045180878 -0.0032713343 0.0038663774 -0.0019504694 -10.003413 0 575400 -10.003413 -10.003413 -0.006348003 -0.0075038323 -0.0053345135 -0.0062056632 -10.003413 0 575500 -10.003413 -10.003413 -4.8920894e-05 -0.00021033188 0.00016294506 -9.9375859e-05 -10.003413 0 575600 -10.003413 -10.003413 5.2341836e-06 2.0893179e-05 2.9959757e-06 -8.186604e-06 -10.003413 0 575700 -10.003413 -10.003413 5.2000649e-07 -5.3990882e-07 1.0323353e-06 1.067593e-06 -10.003413 0 575748 -10.003413 -10.003413 -7.7228575e-11 -1.4255111e-09 3.8538639e-09 -2.6600386e-09 -10.003413 0 Loop time of 8.41746 on 1 procs for 1070 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 = -10.0027242597 -10.0034126923 -10.0034126923 Force two-norm initial, final = 0.0939277 9.5534e-11 Force max component initial, final = 0.0917827 2.08007e-11 Final line search alpha, max atom move = 0.5 1.04004e-11 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0894 | 8.0894 | 8.0894 | 0.0 | 96.10 Neigh | 0.045358 | 0.045358 | 0.045358 | 0.0 | 0.54 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 1.05 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.02 Other | | 0.1916 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 575748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575748 -10.009261 -10.009261 -11.204896 -0.22277921 -0.14261211 -33.249298 -10.009261 0 575800 -10.009856 -10.009856 -1.3850626 -2.8080377 -1.4032506 0.056100337 -10.009856 0 575900 -10.00988 -10.00988 -0.66896707 -1.2883913 -0.60743652 -0.11107338 -10.00988 0 576000 -10.009887 -10.009887 -0.21615383 0.18169143 -0.07363317 -0.75651976 -10.009887 0 576100 -10.00989 -10.00989 -0.27076713 -0.16871171 -0.43665028 -0.20693941 -10.00989 0 576200 -10.009891 -10.009891 -0.05379525 -0.025059968 -0.052829643 -0.083496139 -10.009891 0 576300 -10.009891 -10.009891 0.014338183 0.0119991 0.010214835 0.020800613 -10.009891 0 576400 -10.009891 -10.009891 -0.010391218 -0.012199621 -0.0079344811 -0.01103955 -10.009891 0 576500 -10.009891 -10.009891 0.00052831146 0.00072805302 0.00096803243 -0.00011115106 -10.009891 0 576600 -10.009891 -10.009891 -9.0745994e-05 -5.2713268e-05 -9.7745114e-05 -0.0001217796 -10.009891 0 576700 -10.009891 -10.009891 1.7798841e-06 2.8338517e-06 9.7840366e-08 2.4079602e-06 -10.009891 0 576800 -10.009891 -10.009891 -6.281952e-09 -2.3110706e-08 5.7367398e-10 3.6911758e-09 -10.009891 0 576805 -10.009891 -10.009891 -1.6251647e-10 -4.0356481e-10 8.2282855e-10 -9.0681315e-10 -10.009891 0 Loop time of 8.64184 on 1 procs for 1057 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0092614168 -10.0098908929 -10.0098908929 Force two-norm initial, final = 0.0892617 6.40197e-11 Force max component initial, final = 0.0872027 1.61621e-11 Final line search alpha, max atom move = 0.5 8.08104e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3507 | 8.3507 | 8.3507 | 0.0 | 96.63 Neigh | 0.024592 | 0.024592 | 0.024592 | 0.0 | 0.28 Comm | 0.071884 | 0.071884 | 0.071884 | 0.0 | 0.83 Output | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.01 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.02 Other | | 0.1917 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 576805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576805 -10.01493 -10.01493 -9.7151982 -1.5733184 0.52580875 -28.098085 -10.01493 0 576900 -10.015362 -10.015362 -0.5275094 0.7297239 -1.0570226 -1.2552295 -10.015362 0 577000 -10.015374 -10.015374 0.0944297 0.38743683 0.24189681 -0.34604454 -10.015374 0 577100 -10.015375 -10.015375 0.064528968 -0.20626122 0.27522756 0.12462056 -10.015375 0 577200 -10.015376 -10.015376 -0.048796799 0.03913338 -0.1263479 -0.059175873 -10.015376 0 577300 -10.015376 -10.015376 -0.02762258 -0.013289017 -0.082285028 0.012706304 -10.015376 0 577400 -10.015377 -10.015377 0.017025211 0.01039532 0.022303024 0.018377288 -10.015377 0 577500 -10.015377 -10.015377 -0.0017868022 -0.001551935 -0.0011572939 -0.0026511779 -10.015377 0 577600 -10.015377 -10.015377 6.9084119e-05 0.00022508013 -0.00013493125 0.00011710348 -10.015377 0 577658 -10.015377 -10.015377 1.3586014e-05 0.00016376472 -0.00010003482 -2.2971855e-05 -10.015377 0 Loop time of 6.77752 on 1 procs for 853 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 = -10.0149303065 -10.0153765071 -10.0153765071 Force two-norm initial, final = 0.0755511 5.41506e-07 Force max component initial, final = 0.0736579 4.29097e-07 Final line search alpha, max atom move = 1 4.29097e-07 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.526 | 6.526 | 6.526 | 0.0 | 96.29 Neigh | 0.031702 | 0.031702 | 0.031702 | 0.0 | 0.47 Comm | 0.060578 | 0.060578 | 0.060578 | 0.0 | 0.89 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.03 Other | | 0.1572 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577658 -10.018775 -10.018775 -6.6534778 -2.9657487 1.7504369 -18.745121 -10.018775 0 577700 -10.018958 -10.018958 0.10838163 0.003689047 0.15464031 0.16681554 -10.018958 0 577800 -10.018966 -10.018966 0.12039153 0.28092874 0.032620276 0.047625589 -10.018966 0 577900 -10.018966 -10.018966 0.011737334 0.029300508 -0.037726921 0.043638416 -10.018966 0 578000 -10.018967 -10.018967 0.0024715003 0.0065522958 -0.0094635372 0.010325743 -10.018967 0 578100 -10.018967 -10.018967 -0.017003268 -0.0024884482 -0.0067900038 -0.041731352 -10.018967 0 578200 -10.018967 -10.018967 -0.0086228047 -0.010245226 -0.0026411514 -0.012982037 -10.018967 0 578300 -10.018967 -10.018967 -0.0088054122 -0.0094227169 -0.0092357309 -0.0077577887 -10.018967 0 578400 -10.018967 -10.018967 0.0007290539 0.0012392348 0.00048955682 0.00045837007 -10.018967 0 578500 -10.018967 -10.018967 0.001449073 -7.2215697e-05 0.0029206208 0.0014988137 -10.018967 0 578600 -10.018967 -10.018967 -4.7884489e-06 3.494463e-05 -8.5031991e-05 3.5722014e-05 -10.018967 0 578691 -10.018967 -10.018967 -1.1624993e-05 -1.8121896e-05 -3.1122889e-06 -1.3640794e-05 -10.018967 0 Loop time of 9.18847 on 1 procs for 1033 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0187750373 -10.0189665103 -10.0189665103 Force two-norm initial, final = 0.051104 6.43615e-08 Force max component initial, final = 0.0491205 4.74746e-08 Final line search alpha, max atom move = 1 4.74746e-08 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.879 | 8.879 | 8.879 | 0.0 | 96.63 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 0.14 Comm | 0.069374 | 0.069374 | 0.069374 | 0.0 | 0.76 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0022225 | 0.0022225 | 0.0022225 | 0.0 | 0.02 Other | | 0.2244 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 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 : 578691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578691 -10.02 -10.02 -2.1053411 -4.1169153 3.2370134 -5.4361213 -10.02 0 578700 -10.020012 -10.020012 -0.14234903 -0.069434532 -0.030557868 -0.32705468 -10.020012 0 578800 -10.020017 -10.020017 0.0044142437 0.0038104939 -0.014054548 0.023486785 -10.020017 0 578900 -10.020017 -10.020017 -0.018378042 -0.0056218496 0.042564038 -0.092076313 -10.020017 0 579000 -10.020017 -10.020017 0.01404879 0.013766887 0.014915329 0.013464155 -10.020017 0 579100 -10.020017 -10.020017 0.001673506 0.010917952 0.0071024966 -0.012999931 -10.020017 0 579200 -10.020017 -10.020017 6.11603e-05 -5.8230781e-05 -0.00024076225 0.00048247393 -10.020017 0 579280 -10.020017 -10.020017 -8.7356122e-08 -1.6868906e-05 -7.0955032e-06 2.3702341e-05 -10.020017 0 Loop time of 4.73175 on 1 procs for 589 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0200001215 -10.020016644 -10.020016644 Force two-norm initial, final = 0.0200336 1.11431e-07 Force max component initial, final = 0.0142415 6.20957e-08 Final line search alpha, max atom move = 1 6.20957e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5817 | 4.5817 | 4.5817 | 0.0 | 96.83 Neigh | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.08 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.80 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.1072 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 579280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579280 -10.018487 -10.018487 2.8522478 -4.7255591 4.5803092 8.7019933 -10.018487 0 579300 -10.018518 -10.018518 -0.21187461 -0.28799713 0.01728381 -0.3649105 -10.018518 0 579400 -10.018524 -10.018524 0.33305673 0.50798114 0.044252506 0.44693656 -10.018524 0 579500 -10.018525 -10.018525 0.071352332 0.15277855 -0.015119586 0.076398036 -10.018525 0 579600 -10.018525 -10.018525 0.0074728865 -0.015928358 0.014367073 0.023979945 -10.018525 0 579700 -10.018525 -10.018525 0.0018126579 -0.00077756433 0.0062185052 -2.9672535e-06 -10.018525 0 579800 -10.018525 -10.018525 0.00025203305 0.00068718235 -0.00013902458 0.00020794138 -10.018525 0 579900 -10.018525 -10.018525 1.1128915e-06 -1.4886907e-07 1.9065016e-06 1.581042e-06 -10.018525 0 580000 -10.018525 -10.018525 6.3602291e-10 -3.7533264e-09 1.34226e-08 -7.7612054e-09 -10.018525 0 580055 -10.018525 -10.018525 1.4755998e-09 3.7261521e-09 -1.5293141e-09 2.2299615e-09 -10.018525 0 Loop time of 6.8588 on 1 procs for 775 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0184866028 -10.018525157 -10.018525157 Force two-norm initial, final = 0.0290117 1.27629e-11 Force max component initial, final = 0.0227957 9.76342e-12 Final line search alpha, max atom move = 1 9.76342e-12 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6511 | 6.6511 | 6.6511 | 0.0 | 96.97 Neigh | 0.0038557 | 0.0038557 | 0.0038557 | 0.0 | 0.06 Comm | 0.047413 | 0.047413 | 0.047413 | 0.0 | 0.69 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.02 Other | | 0.1547 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 580055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580055 -10.014938 -10.014938 6.5821406 -5.3806985 5.5733112 19.553809 -10.014938 0 580100 -10.01511 -10.01511 -0.5359332 0.05214316 -1.0188569 -0.6410859 -10.01511 0 580200 -10.015124 -10.015124 0.22813767 0.77810902 -0.44533137 0.35163536 -10.015124 0 580300 -10.015127 -10.015127 -0.044630039 -0.021226341 -0.18950749 0.076843708 -10.015127 0 580400 -10.015127 -10.015127 -0.10041731 -0.052032561 -0.20761034 -0.041609038 -10.015127 0 580500 -10.015127 -10.015127 0.0048631888 0.0046341383 0.018615579 -0.0086601503 -10.015127 0 580600 -10.015127 -10.015127 0.0060539273 0.0073842973 0.0015007365 0.009276748 -10.015127 0 580700 -10.015127 -10.015127 0.00021052003 -0.00068469844 0.0032243182 -0.0019080596 -10.015127 0 580800 -10.015127 -10.015127 0.00032068967 0.00024629304 0.00064044536 7.5330598e-05 -10.015127 0 580900 -10.015127 -10.015127 -3.7217897e-06 -4.6614102e-06 -2.6643125e-06 -3.8396464e-06 -10.015127 0 580948 -10.015127 -10.015127 -1.8274205e-08 -1.4381809e-08 -4.0364125e-08 -7.6681587e-11 -10.015127 0 Loop time of 6.70462 on 1 procs for 893 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0149377013 -10.0151272483 -10.0151272483 Force two-norm initial, final = 0.0563012 1.18043e-10 Force max component initial, final = 0.0512281 1.0576e-10 Final line search alpha, max atom move = 1 1.0576e-10 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4803 | 6.4803 | 6.4803 | 0.0 | 96.65 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 0.16 Comm | 0.06909 | 0.06909 | 0.06909 | 0.0 | 1.03 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.03 Other | | 0.1425 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 580948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580948 -10.010357 -10.010357 8.8808785 -5.3399317 5.7804079 26.202159 -10.010357 0 581000 -10.010651 -10.010651 -1.5314023 -2.2826547 -0.77181419 -1.5397379 -10.010651 0 581100 -10.010682 -10.010682 0.051158845 0.078805873 -0.03297233 0.10764299 -10.010682 0 581200 -10.010682 -10.010682 0.0095511378 -0.017847194 0.038514389 0.0079862187 -10.010682 0 581300 -10.010682 -10.010682 0.068002739 0.022298629 0.079764008 0.10194558 -10.010682 0 581400 -10.010682 -10.010682 0.023906323 0.014256247 0.021480699 0.035982022 -10.010682 0 581500 -10.010682 -10.010682 1.1809812e-05 5.0627342e-05 1.3343189e-05 -2.8541095e-05 -10.010682 0 581600 -10.010682 -10.010682 3.1448713e-09 1.0119866e-07 -2.1055873e-07 1.1879468e-07 -10.010682 0 581653 -10.010682 -10.010682 1.1331734e-08 -3.038144e-09 1.6786863e-08 2.0246482e-08 -10.010682 0 Loop time of 6.40794 on 1 procs for 705 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0103566628 -10.0106824016 -10.0106824016 Force two-norm initial, final = 0.0733213 8.47996e-11 Force max component initial, final = 0.0686613 5.30511e-11 Final line search alpha, max atom move = 0.5 2.65255e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1707 | 6.1707 | 6.1707 | 0.0 | 96.30 Neigh | 0.01186 | 0.01186 | 0.01186 | 0.0 | 0.19 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.79 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.1731 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 581653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581653 -10.005587 -10.005587 9.8059032 -4.8048104 5.4639025 28.758617 -10.005587 0 581700 -10.005942 -10.005942 0.49735831 0.62641581 0.67031383 0.1953453 -10.005942 0 581800 -10.005962 -10.005962 -0.0252772 -0.11907111 0.064435214 -0.021195706 -10.005962 0 581900 -10.005962 -10.005962 -0.01304307 -0.068373279 0.054878094 -0.025634025 -10.005962 0 582000 -10.005962 -10.005962 -0.010322336 -0.032922491 0.051781147 -0.049825664 -10.005962 0 582100 -10.005962 -10.005962 -0.00055091343 0.00020029646 -0.00093180295 -0.0009212338 -10.005962 0 582200 -10.005962 -10.005962 9.2415509e-06 -6.4498523e-05 3.6717638e-05 5.5505538e-05 -10.005962 0 582300 -10.005962 -10.005962 6.5303768e-06 5.748019e-06 1.1319037e-05 2.5240742e-06 -10.005962 0 582321 -10.005962 -10.005962 -1.8168145e-07 -9.87955e-07 3.7254113e-07 7.0369517e-08 -10.005962 0 Loop time of 5.38712 on 1 procs for 668 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0055865471 -10.0059622695 -10.0059622695 Force two-norm initial, final = 0.0794974 4.22684e-09 Force max component initial, final = 0.0753835 2.59093e-09 Final line search alpha, max atom move = 0.5 1.29546e-09 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1904 | 5.1904 | 5.1904 | 0.0 | 96.35 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 0.50 Comm | 0.04988 | 0.04988 | 0.04988 | 0.0 | 0.93 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.03 Other | | 0.118 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 582321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582321 -10.001135 -10.001135 9.2723671 -4.3499736 4.8192129 27.347862 -10.001135 0 582400 -10.001472 -10.001472 0.050824778 -0.023658798 0.21562217 -0.039489037 -10.001472 0 582500 -10.001475 -10.001475 0.013843766 -0.10270884 0.1551854 -0.010945265 -10.001475 0 582600 -10.001476 -10.001476 0.063769579 0.080602765 0.078586686 0.032119286 -10.001476 0 582700 -10.001476 -10.001476 0.0059329737 0.030220521 -0.043328864 0.030907264 -10.001476 0 582800 -10.001476 -10.001476 -0.001787838 -0.0028421904 -0.0032338996 0.00071257591 -10.001476 0 582900 -10.001476 -10.001476 0.0025165088 0.0025052854 0.0020832926 0.0029609485 -10.001476 0 583000 -10.001476 -10.001476 -0.00035015763 0.00023609617 1.5425992e-05 -0.0013019951 -10.001476 0 583100 -10.001476 -10.001476 3.4661102e-05 8.4927496e-05 -4.3263998e-06 2.338221e-05 -10.001476 0 583200 -10.001476 -10.001476 2.1356421e-07 -3.4410662e-07 1.188315e-06 -2.0351571e-07 -10.001476 0 583300 -10.001476 -10.001476 1.1433511e-09 -1.2525784e-09 2.6270768e-09 2.0555549e-09 -10.001476 0 583325 -10.001476 -10.001476 -9.2146638e-11 -4.6558849e-11 -1.3902646e-10 -9.0854606e-11 -10.001476 0 Loop time of 7.68442 on 1 procs for 1004 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0011345326 -10.0014756068 -10.0014756068 Force two-norm initial, final = 0.0753643 5.19267e-13 Force max component initial, final = 0.0717104 3.64651e-13 Final line search alpha, max atom move = 1 3.64651e-13 Iterations, force evaluations = 1004 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3778 | 7.3778 | 7.3778 | 0.0 | 96.01 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 0.46 Comm | 0.069501 | 0.069501 | 0.069501 | 0.0 | 0.90 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0023415 | 0.0023415 | 0.0023415 | 0.0 | 0.03 Other | | 0.1992 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 583325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583325 -9.997267 -9.997267 8.2401147 -3.554522 4.0145207 24.260345 -9.997267 0 583400 -9.9975302 -9.9975302 0.050284307 0.12482539 -0.13582057 0.1618481 -9.9975302 0 583500 -9.9975339 -9.9975339 0.15216574 0.26417035 0.095930198 0.096396674 -9.9975339 0 583600 -9.997534 -9.997534 0.064768999 0.068150727 0.045899676 0.080256595 -9.997534 0 583700 -9.997534 -9.997534 0.0049787959 0.005263132 0.006779773 0.0028934826 -9.997534 0 583800 -9.997534 -9.997534 0.0044450317 0.0067283444 0.015801642 -0.0091948911 -9.997534 0 583900 -9.997534 -9.997534 0.0020490182 -0.0071410157 0.0089514767 0.0043365937 -9.997534 0 584000 -9.997534 -9.997534 0.00043156592 0.00043340417 0.00067233759 0.000188956 -9.997534 0 584046 -9.997534 -9.997534 -2.108169e-06 -2.2109049e-05 -4.6829206e-05 6.2613748e-05 -9.997534 0 Loop time of 5.88818 on 1 procs for 721 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99726696679 -9.99753401391 -9.99753401391 Force two-norm initial, final = 0.066619 3.69413e-07 Force max component initial, final = 0.0636359 1.64234e-07 Final line search alpha, max atom move = 0.5 8.21169e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.687 | 5.687 | 5.687 | 0.0 | 96.58 Neigh | 0.020421 | 0.020421 | 0.020421 | 0.0 | 0.35 Comm | 0.047403 | 0.047403 | 0.047403 | 0.0 | 0.81 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.02 Other | | 0.1316 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584046 -9.9941168 -9.9941168 6.8033256 -2.9127058 3.240075 20.082608 -9.9941168 0 584100 -9.9942955 -9.9942955 -0.10130099 -0.098150958 -0.17599299 -0.029759034 -9.9942955 0 584200 -9.9942992 -9.9942992 -0.0039301431 -0.0026411476 -0.014912634 0.0057633522 -9.9942992 0 584300 -9.9942992 -9.9942992 -0.0051129332 -0.0053411031 -0.010349938 0.00035224172 -9.9942992 0 584400 -9.9942992 -9.9942992 -0.00027400811 -0.00024099604 -0.00025155665 -0.00032947165 -9.9942992 0 584500 -9.9942992 -9.9942992 0.00021585573 0.00033455051 5.9003589e-05 0.00025401309 -9.9942992 0 584600 -9.9942992 -9.9942992 4.7121997e-06 3.4477243e-05 1.7560683e-05 -3.7901327e-05 -9.9942992 0 584700 -9.9942992 -9.9942992 1.4969205e-07 -4.2057441e-07 2.7798306e-08 8.4185225e-07 -9.9942992 0 584752 -9.9942992 -9.9942992 -1.3066398e-10 2.6788282e-09 -1.7624663e-09 -1.3083538e-09 -9.9942992 0 Loop time of 6.15446 on 1 procs for 706 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99411683076 -9.99429920849 -9.99429920849 Force two-norm initial, final = 0.0550879 9.70141e-10 Force max component initial, final = 0.0526937 2.1702e-10 Final line search alpha, max atom move = 0.5 1.0851e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9114 | 5.9114 | 5.9114 | 0.0 | 96.05 Neigh | 0.011998 | 0.011998 | 0.011998 | 0.0 | 0.19 Comm | 0.079671 | 0.079671 | 0.079671 | 0.0 | 1.29 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.02 Other | | 0.1496 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 584752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584752 -9.9917405 -9.9917405 5.1295773 -2.1641609 2.404599 15.148294 -9.9917405 0 584800 -9.9918435 -9.9918435 0.11452873 0.25147669 -0.040293272 0.13240276 -9.9918435 0 584900 -9.9918459 -9.9918459 0.02734162 0.12622161 -0.048662083 0.0044653313 -9.9918459 0 585000 -9.9918459 -9.9918459 0.034329102 0.0042087056 0.036233646 0.062544953 -9.9918459 0 585100 -9.9918459 -9.9918459 -0.00028760506 0.0031669394 -0.0016161205 -0.0024136341 -9.9918459 0 585200 -9.9918459 -9.9918459 -0.00029428878 0.00051969497 -0.00090278993 -0.00049977138 -9.9918459 0 585220 -9.9918459 -9.9918459 -7.444501e-05 -0.00017378804 -0.0001428148 9.3267811e-05 -9.9918459 0 Loop time of 3.19213 on 1 procs for 468 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99174054717 -9.99184588921 -9.99184588921 Force two-norm initial, final = 0.041531 1.18945e-06 Force max component initial, final = 0.0397572 4.56219e-07 Final line search alpha, max atom move = 1 4.56219e-07 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.073 | 3.073 | 3.073 | 0.0 | 96.27 Neigh | 0.010773 | 0.010773 | 0.010773 | 0.0 | 0.34 Comm | 0.031601 | 0.031601 | 0.031601 | 0.0 | 0.99 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.07561 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 585220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585220 -9.9901603 -9.9901603 3.5562768 -1.316295 1.5639313 10.421194 -9.9901603 0 585300 -9.9902066 -9.9902066 -0.24550227 -0.21233292 -0.33470877 -0.18946513 -9.9902066 0 585400 -9.9902077 -9.9902077 0.0060274849 0.049803365 -0.10675117 0.075030264 -9.9902077 0 585500 -9.990208 -9.990208 0.07137088 0.056406072 0.14543247 0.012274095 -9.990208 0 585600 -9.9902083 -9.9902083 -0.089217155 -0.11738628 -0.049096372 -0.10116882 -9.9902083 0 585700 -9.9902084 -9.9902084 -0.032801276 -0.031778881 -0.050663616 -0.01596133 -9.9902084 0 585800 -9.9902084 -9.9902084 -0.0097096212 -0.036726797 0.0056390788 0.0019588543 -9.9902084 0 585900 -9.9902084 -9.9902084 -0.022764418 -0.0083393773 -0.031235392 -0.028718484 -9.9902084 0 586000 -9.9902084 -9.9902084 0.0014594843 0.0041656252 0.0018662935 -0.0016534658 -9.9902084 0 586100 -9.9902084 -9.9902084 7.5915735e-05 8.6482521e-05 0.00017910206 -3.7837377e-05 -9.9902084 0 586144 -9.9902084 -9.9902084 2.879696e-05 8.7722596e-05 7.5911345e-05 -7.7243061e-05 -9.9902084 0 Loop time of 7.58513 on 1 procs for 924 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99016027827 -9.99020842287 -9.99020842287 Force two-norm initial, final = 0.0284419 3.86312e-07 Force max component initial, final = 0.0273563 2.30314e-07 Final line search alpha, max atom move = 1 2.30314e-07 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3189 | 7.3189 | 7.3189 | 0.0 | 96.49 Neigh | 0.0076377 | 0.0076377 | 0.0076377 | 0.0 | 0.10 Comm | 0.060423 | 0.060423 | 0.060423 | 0.0 | 0.80 Output | 0.016371 | 0.016371 | 0.016371 | 0.0 | 0.22 Modify | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.27 Other | | 0.161 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 586144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586144 -9.9893852 -9.9893852 1.5590874 -0.94076202 0.71186557 4.9061587 -9.9893852 0 586200 -9.9893966 -9.9893966 0.025407663 -0.027027817 0.068914447 0.034336361 -9.9893966 0 586300 -9.9893967 -9.9893967 0.0031519975 -0.0017278308 0.0071633492 0.0040204741 -9.9893967 0 586400 -9.9893967 -9.9893967 0.00014532494 4.8555392e-05 0.00041041881 -2.2999378e-05 -9.9893967 0 586500 -9.9893967 -9.9893967 -1.280909e-05 3.384903e-05 -8.9922991e-06 -6.3284e-05 -9.9893967 0 586509 -9.9893967 -9.9893967 2.7583419e-07 -1.8605002e-06 4.0165063e-07 2.2863522e-06 -9.9893967 0 Loop time of 2.43748 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98938515968 -9.98939666939 -9.98939666939 Force two-norm initial, final = 0.0135315 3.45472e-08 Force max component initial, final = 0.0128808 6.40951e-09 Final line search alpha, max atom move = 0.5 3.20475e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3561 | 2.3561 | 2.3561 | 0.0 | 96.66 Neigh | 0.0047708 | 0.0047708 | 0.0047708 | 0.0 | 0.20 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 0.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.03 Other | | 0.05552 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 586509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586509 -9.9894122 -9.9894122 -0.11768562 -0.038056566 -0.11087092 -0.20412937 -9.9894122 0 586600 -9.9894122 -9.9894122 0.00015781989 -0.00018115201 -0.00024142852 0.00089604018 -9.9894122 0 586700 -9.9894122 -9.9894122 -1.0134538e-05 -5.1157276e-05 -8.8069746e-05 0.00010882341 -9.9894122 0 586774 -9.9894122 -9.9894122 -0.00021756091 -0.00015551021 -0.0001371489 -0.00036002362 -9.9894122 0 Loop time of 1.84032 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9894122233 -9.98941223048 -9.98941223048 Force two-norm initial, final = 0.000619333 1.09257e-06 Force max component initial, final = 0.000535963 9.45279e-07 Final line search alpha, max atom move = 1 9.45279e-07 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 0.82 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.03 Other | | 0.04212 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586774 -9.9902469 -9.9902469 -1.4644306 0.98708417 -0.61275472 -4.7676212 -9.9902469 0 586800 -9.9902574 -9.9902574 -0.065411187 -1.3609046 0.86998759 0.29468349 -9.9902574 0 586900 -9.9902584 -9.9902584 0.03829283 0.087011271 0.063283026 -0.035415806 -9.9902584 0 587000 -9.9902585 -9.9902585 -0.016847704 -0.015769067 -0.013248492 -0.021525552 -9.9902585 0 587100 -9.9902585 -9.9902585 0.0015317664 -0.0022912978 -0.0039448799 0.010831477 -9.9902585 0 587200 -9.9902585 -9.9902585 -0.0061537794 -0.0047789174 -0.01117632 -0.0025061009 -9.9902585 0 587300 -9.9902585 -9.9902585 -0.0058527113 -0.010198676 -0.0019562884 -0.00540317 -9.9902585 0 587400 -9.9902585 -9.9902585 -0.00098985157 0.00079807637 -0.0023460532 -0.0014215779 -9.9902585 0 587500 -9.9902585 -9.9902585 -0.00034755792 -0.00060733411 -0.00026339189 -0.00017194776 -9.9902585 0 587600 -9.9902585 -9.9902585 -6.3820518e-05 -3.4923556e-05 -5.4221324e-05 -0.00010231667 -9.9902585 0 587700 -9.9902585 -9.9902585 -7.1310992e-07 -5.6943347e-07 -1.1986602e-06 -3.7123608e-07 -9.9902585 0 587771 -9.9902585 -9.9902585 8.9615435e-08 1.3912133e-07 2.8297232e-08 1.0142774e-07 -9.9902585 0 Loop time of 6.57302 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 = -9.99024691029 -9.99025849389 -9.99025849389 Force two-norm initial, final = 0.0131696 6.26464e-10 Force max component initial, final = 0.0125178 3.65248e-10 Final line search alpha, max atom move = 1 3.65248e-10 Iterations, force evaluations = 997 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3661 | 6.3661 | 6.3661 | 0.0 | 96.85 Neigh | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.03 Comm | 0.053893 | 0.053893 | 0.053893 | 0.0 | 0.82 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.03 Other | | 0.1491 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 587771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587771 -9.9918857 -9.9918857 -3.3986653 1.3029719 -1.4055343 -10.093433 -9.9918857 0 587800 -9.9919297 -9.9919297 0.10810517 0.07394603 1.6226252 -1.3722558 -9.9919297 0 587900 -9.9919328 -9.9919328 0.11086997 0.07927904 0.11741028 0.13592058 -9.9919328 0 588000 -9.991933 -9.991933 -0.027476593 -0.14624239 0.023102161 0.040710454 -9.991933 0 588100 -9.9919332 -9.9919332 -0.009482673 -0.049256771 0.073223117 -0.052414364 -9.9919332 0 588200 -9.9919333 -9.9919333 0.10792649 0.081843714 0.1144876 0.12744816 -9.9919333 0 588300 -9.9919333 -9.9919333 -0.002232098 0.0073553154 -0.0043092276 -0.0097423817 -9.9919333 0 588400 -9.9919333 -9.9919333 -0.0017508071 -0.0030624968 -0.0029666009 0.0007766765 -9.9919333 0 588477 -9.9919333 -9.9919333 -4.4505202e-06 -6.5763782e-06 3.5756621e-08 -6.810939e-06 -9.9919333 0 Loop time of 4.79554 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 = -9.99188572354 -9.99193329805 -9.99193329805 Force two-norm initial, final = 0.0275052 6.63955e-07 Force max component initial, final = 0.0264996 1.2295e-07 Final line search alpha, max atom move = 0.5 6.1475e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6376 | 4.6376 | 4.6376 | 0.0 | 96.71 Neigh | 0.0079522 | 0.0079522 | 0.0079522 | 0.0 | 0.17 Comm | 0.039692 | 0.039692 | 0.039692 | 0.0 | 0.83 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.03 Other | | 0.1089 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 588477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588477 -9.9943196 -9.9943196 -4.7371336 2.0568879 -2.1473559 -14.120933 -9.9943196 0 588500 -9.9944099 -9.9944099 -4.0926261 -5.2589719 -1.8435009 -5.1754055 -9.9944099 0 588600 -9.9944206 -9.9944206 0.095416426 -0.048698445 0.29674798 0.038199746 -9.9944206 0 588700 -9.9944207 -9.9944207 0.004289225 -0.041004883 0.053999122 -0.00012656335 -9.9944207 0 588800 -9.9944207 -9.9944207 0.022967657 0.01938007 0.022089175 0.027433727 -9.9944207 0 588900 -9.9944207 -9.9944207 -0.001545836 -0.0013607497 -0.0017708455 -0.0015059129 -9.9944207 0 589000 -9.9944207 -9.9944207 0.00066123572 -0.00013437928 0.0014659377 0.00065214869 -9.9944207 0 589100 -9.9944207 -9.9944207 -2.1147864e-05 9.2633484e-05 -0.00012948183 -2.6595252e-05 -9.9944207 0 589134 -9.9944207 -9.9944207 -2.31058e-05 -3.3700023e-05 -1.5469137e-05 -2.014824e-05 -9.9944207 0 Loop time of 4.26805 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99431963629 -9.99442073948 -9.99442073948 Force two-norm initial, final = 0.0386912 1.18522e-07 Force max component initial, final = 0.0370682 8.84437e-08 Final line search alpha, max atom move = 1 8.84437e-08 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1284 | 4.1284 | 4.1284 | 0.0 | 96.73 Neigh | 0.0060301 | 0.0060301 | 0.0060301 | 0.0 | 0.14 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 0.83 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.03 Other | | 0.09671 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 589134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589134 -9.9975159 -9.9975159 -6.1779287 2.5630177 -2.8821392 -18.214665 -9.9975159 0 589200 -9.9976828 -9.9976828 -0.12259054 -0.143245 -0.0061931576 -0.21833347 -9.9976828 0 589300 -9.9976871 -9.9976871 -0.37566343 -0.31910659 -0.53446798 -0.27341571 -9.9976871 0 589400 -9.9976874 -9.9976874 0.0071767071 -0.02127049 -0.033592184 0.076392795 -9.9976874 0 589500 -9.9976874 -9.9976874 -0.034153051 0.0080213009 -0.097060123 -0.01342033 -9.9976874 0 589600 -9.9976874 -9.9976874 -0.0011679499 -0.00034637845 -0.0010912461 -0.0020662251 -9.9976874 0 589700 -9.9976874 -9.9976874 -0.00083625444 9.4179648e-05 -0.0004013075 -0.0022016355 -9.9976874 0 589800 -9.9976874 -9.9976874 -7.4334355e-06 -2.4475988e-06 -9.7079827e-06 -1.0144725e-05 -9.9976874 0 589840 -9.9976874 -9.9976874 5.0062608e-09 2.653562e-07 2.0675842e-08 -2.7101326e-07 -9.9976874 0 Loop time of 4.7573 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 = -9.9975158628 -9.99768743637 -9.99768743637 Force two-norm initial, final = 0.0499179 2.85782e-08 Force max component initial, final = 0.0478049 5.42944e-09 Final line search alpha, max atom move = 0.5 2.71472e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5933 | 4.5933 | 4.5933 | 0.0 | 96.55 Neigh | 0.016176 | 0.016176 | 0.016176 | 0.0 | 0.34 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.83 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1072 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 589840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589840 -10.001409 -10.001409 -7.2931295 3.2209196 -3.498059 -21.602249 -10.001409 0 589900 -10.001652 -10.001652 -0.85833501 0.51091735 -1.1621148 -1.9238076 -10.001652 0 590000 -10.001656 -10.001656 -0.036927316 -0.047865199 -0.04210965 -0.0208071 -10.001656 0 590100 -10.001657 -10.001657 -0.024033628 -0.02016378 -0.025324832 -0.026612271 -10.001657 0 590200 -10.001657 -10.001657 -0.0073207035 0.041727226 -0.041229747 -0.02245959 -10.001657 0 590300 -10.001657 -10.001657 0.007989644 0.026592975 -0.0059111876 0.0032871446 -10.001657 0 590400 -10.001657 -10.001657 0.004134807 0.0070040512 0.0013757097 0.0040246601 -10.001657 0 590500 -10.001657 -10.001657 0.0047923285 0.0070231744 0.00056484194 0.0067889691 -10.001657 0 590600 -10.001657 -10.001657 -0.00089170382 0.00055185764 -0.00029153396 -0.0029354351 -10.001657 0 590700 -10.001657 -10.001657 -1.536087e-05 4.9255862e-05 -4.699101e-05 -4.8347462e-05 -10.001657 0 590800 -10.001657 -10.001657 -1.187509e-05 2.0114845e-05 -1.6342907e-05 -3.9397208e-05 -10.001657 0 590811 -10.001657 -10.001657 -1.8911714e-07 -1.0509066e-06 1.894392e-06 -1.4108369e-06 -10.001657 0 Loop time of 6.42251 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0014093569 -10.0016566009 -10.0016566009 Force two-norm initial, final = 0.0593071 9.40426e-09 Force max component initial, final = 0.0566809 4.96927e-09 Final line search alpha, max atom move = 1 4.96927e-09 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2061 | 6.2061 | 6.2061 | 0.0 | 96.63 Neigh | 0.014324 | 0.014324 | 0.014324 | 0.0 | 0.22 Comm | 0.05412 | 0.05412 | 0.05412 | 0.0 | 0.84 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.03 Other | | 0.1459 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590811 -10.005851 -10.005851 -8.1383846 3.7532341 -4.1539127 -24.014475 -10.005851 0 590900 -10.006162 -10.006162 0.94394737 0.8211193 1.8814696 0.12925323 -10.006162 0 591000 -10.006163 -10.006163 -0.022184985 0.039351956 -0.179663 0.073756085 -10.006163 0 591100 -10.006164 -10.006164 -0.024342067 -0.037902696 0.0077078823 -0.042831388 -10.006164 0 591200 -10.006164 -10.006164 -0.0015427174 -0.003061302 -0.0011721519 -0.00039469831 -10.006164 0 591300 -10.006164 -10.006164 0.00089704707 -0.00066302626 0.0029460704 0.00040809708 -10.006164 0 591400 -10.006164 -10.006164 -0.00070125595 -0.00055255404 0.0003403909 -0.0018916047 -10.006164 0 591500 -10.006164 -10.006164 3.2296956e-05 6.0100238e-05 2.8915832e-05 7.8747993e-06 -10.006164 0 591600 -10.006164 -10.006164 4.2549454e-06 3.9878793e-06 1.0413076e-05 -1.6361196e-06 -10.006164 0 591700 -10.006164 -10.006164 -7.8675301e-07 -4.0783441e-07 -8.7312916e-07 -1.0792955e-06 -10.006164 0 591716 -10.006164 -10.006164 8.3468415e-08 3.55792e-07 3.4480949e-07 -4.5019625e-07 -10.006164 0 Loop time of 5.92149 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 = -10.0058513612 -10.0061635454 -10.0061635454 Force two-norm initial, final = 0.0661116 2.03347e-09 Force max component initial, final = 0.0629908 1.18093e-09 Final line search alpha, max atom move = 1 1.18093e-09 Iterations, force evaluations = 905 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7121 | 5.7121 | 5.7121 | 0.0 | 96.46 Neigh | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.36 Comm | 0.050439 | 0.050439 | 0.050439 | 0.0 | 0.85 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.03 Other | | 0.1358 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 591716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591716 -10.010554 -10.010554 -8.4244399 4.194753 -4.6837741 -24.784299 -10.010554 0 591800 -10.010892 -10.010892 -0.83484871 -0.94841578 -1.444624 -0.11150636 -10.010892 0 591900 -10.010894 -10.010894 0.023597199 -0.0068682156 -0.0018230185 0.07948283 -10.010894 0 592000 -10.010894 -10.010894 0.0010065562 0.0032069348 0.0035422371 -0.0037295032 -10.010894 0 592100 -10.010894 -10.010894 0.00025390484 0.00014168663 0.00040046482 0.00021956307 -10.010894 0 592200 -10.010894 -10.010894 0.00052245963 0.00036216047 0.00070068919 0.00050452922 -10.010894 0 592300 -10.010894 -10.010894 4.8199595e-06 4.5760155e-06 2.6505779e-06 7.2332851e-06 -10.010894 0 592370 -10.010894 -10.010894 -1.6788049e-06 -1.5862337e-06 -2.448379e-06 -1.0018022e-06 -10.010894 0 Loop time of 4.44145 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 = -10.0105535185 -10.0108939144 -10.0108939144 Force two-norm initial, final = 0.0685465 8.34021e-09 Force max component initial, final = 0.0649882 6.41828e-09 Final line search alpha, max atom move = 1 6.41828e-09 Iterations, force evaluations = 654 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2766 | 4.2766 | 4.2766 | 0.0 | 96.29 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.57 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 0.86 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.03 Other | | 0.09994 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 592370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592370 -10.015033 -10.015033 -7.8380784 4.5360747 -5.016731 -23.033579 -10.015033 0 592400 -10.015302 -10.015302 0.14513252 0.075422679 0.14725 0.21272488 -10.015302 0 592500 -10.015329 -10.015329 -0.063378702 -0.046234991 -0.068125752 -0.075775362 -10.015329 0 592600 -10.015329 -10.015329 0.0023861975 -0.015250994 0.025542103 -0.0031325161 -10.015329 0 592700 -10.015329 -10.015329 -0.0048390186 -0.0071110479 -0.0021840903 -0.0052219176 -10.015329 0 592800 -10.015329 -10.015329 0.00027405152 0.00028766498 0.00065412005 -0.00011963048 -10.015329 0 592900 -10.015329 -10.015329 -3.297712e-07 -4.8534813e-07 -4.3012329e-07 -7.3842181e-08 -10.015329 0 593000 -10.015329 -10.015329 3.1803247e-08 6.0457383e-08 6.242881e-08 -2.7476451e-08 -10.015329 0 593076 -10.015329 -10.015329 3.797216e-14 -7.4180396e-11 5.3766936e-11 2.0527377e-11 -10.015329 0 Loop time of 4.69614 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 = -10.0150327689 -10.0153290425 -10.0153290425 Force two-norm initial, final = 0.0643324 3.47613e-13 Force max component initial, final = 0.0603764 1.94351e-13 Final line search alpha, max atom move = 1 1.94351e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5169 | 4.5169 | 4.5169 | 0.0 | 96.18 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.63 Comm | 0.041244 | 0.041244 | 0.041244 | 0.0 | 0.88 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.03 Other | | 0.1069 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 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 : 593076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593076 -10.018519 -10.018519 -5.9601632 4.7145013 -4.9909089 -17.604082 -10.018519 0 593100 -10.01867 -10.01867 -1.3466899 0.72007649 -3.8806354 -0.87951089 -10.01867 0 593200 -10.018693 -10.018693 -0.10447535 -0.010214325 -0.53917461 0.23596287 -10.018693 0 593300 -10.018693 -10.018693 -0.038812281 -0.13121258 -0.055094293 0.069870034 -10.018693 0 593400 -10.018693 -10.018693 -0.013809477 -0.037139774 0.013135499 -0.017424155 -10.018693 0 593500 -10.018693 -10.018693 -0.0012729592 0.0038412758 0.0039175836 -0.011577737 -10.018693 0 593600 -10.018693 -10.018693 -0.00023756606 -0.00086069243 -0.00099955719 0.0011475514 -10.018693 0 593700 -10.018693 -10.018693 0.00023739148 0.00048121998 0.0005013453 -0.00027039084 -10.018693 0 593745 -10.018693 -10.018693 0.0016423145 0.0019106347 0.0018846025 0.0011317062 -10.018693 0 Loop time of 4.30474 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0185193762 -10.0186932987 -10.0186932987 Force two-norm initial, final = 0.0505797 7.63627e-06 Force max component initial, final = 0.0461302 5.00464e-06 Final line search alpha, max atom move = 1 5.00464e-06 Iterations, force evaluations = 669 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1592 | 4.1592 | 4.1592 | 0.0 | 96.62 Neigh | 0.012788 | 0.012788 | 0.012788 | 0.0 | 0.30 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 0.81 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.02 Other | | 0.09659 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 593745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593745 -10.020087 -10.020087 -2.5966192 4.6331705 -4.4627749 -7.9602534 -10.020087 0 593800 -10.020121 -10.020121 -0.048661025 -0.2463752 0.0029381318 0.097453993 -10.020121 0 593900 -10.020122 -10.020122 -0.00051106747 0.018511646 -0.0017356456 -0.018309203 -10.020122 0 594000 -10.020122 -10.020122 0.0025770869 -0.008811369 0.0040033115 0.012539318 -10.020122 0 594100 -10.020122 -10.020122 0.00045012001 0.0010253218 -0.00048973736 0.00081477555 -10.020122 0 594200 -10.020122 -10.020122 0.0025488726 0.0025272563 0.0041265626 0.00099279897 -10.020122 0 594300 -10.020122 -10.020122 -0.00014350576 -2.0540777e-05 0.00026695384 -0.00067693034 -10.020122 0 594335 -10.020122 -10.020122 0.0012032074 0.0010982581 0.00079359702 0.0017177672 -10.020122 0 Loop time of 3.87858 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 = -10.0200867509 -10.0201217082 -10.0201217082 Force two-norm initial, final = 0.0272052 5.75422e-06 Force max component initial, final = 0.0208545 4.50043e-06 Final line search alpha, max atom move = 1 4.50043e-06 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7503 | 3.7503 | 3.7503 | 0.0 | 96.69 Neigh | 0.0074515 | 0.0074515 | 0.0074515 | 0.0 | 0.19 Comm | 0.031587 | 0.031587 | 0.031587 | 0.0 | 0.81 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.08819 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 594335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594335 -10.018982 -10.018982 2.2154397 4.1563032 -3.3894332 5.8794489 -10.018982 0 594400 -10.019 -10.019 0.23369397 0.19145932 0.3172858 0.19233678 -10.019 0 594500 -10.019 -10.019 -0.01130724 -0.0012802654 -0.012369275 -0.020272178 -10.019 0 594600 -10.019 -10.019 -0.0020550555 -0.0034271158 -0.0018263731 -0.00091167748 -10.019 0 594696 -10.019 -10.019 -3.8322394e-06 -3.4464487e-06 -4.3137928e-06 -3.7364766e-06 -10.019 0 Loop time of 2.46735 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 = -10.0189816757 -10.0190001958 -10.0190001958 Force two-norm initial, final = 0.0211346 4.75873e-08 Force max component initial, final = 0.0154017 1.13022e-08 Final line search alpha, max atom move = 0.5 5.65109e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3858 | 2.3858 | 2.3858 | 0.0 | 96.69 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.15 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.84 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.03 Other | | 0.0565 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594696 -10.015133 -10.015133 7.4601519 3.3085636 -1.9363431 21.008235 -10.015133 0 594700 -10.015163 -10.015163 -9.7888396 -18.228697 -18.589355 7.4515328 -10.015163 0 594800 -10.015343 -10.015343 -0.21374542 -0.69816725 -0.098603088 0.15553408 -10.015343 0 594900 -10.015344 -10.015344 0.0012150044 -0.099976995 0.060847889 0.04277412 -10.015344 0 595000 -10.015344 -10.015344 0.040374031 -0.055001918 0.11305951 0.063064503 -10.015344 0 595100 -10.015344 -10.015344 -0.020218499 -0.0067545098 -0.036813158 -0.017087829 -10.015344 0 595200 -10.015344 -10.015344 0.0062970106 0.0092817887 0.0039009106 0.0057083324 -10.015344 0 595300 -10.015344 -10.015344 -0.0023337952 -0.0016817332 -0.0029473121 -0.0023723402 -10.015344 0 595400 -10.015344 -10.015344 -0.0018881506 -0.0021200374 -0.0030519376 -0.00049247696 -10.015344 0 595500 -10.015344 -10.015344 -4.3715145e-05 -0.00010809805 3.6192738e-05 -5.9240128e-05 -10.015344 0 595547 -10.015344 -10.015344 -2.1985607e-05 8.6372177e-06 -3.8266671e-05 -3.6327367e-05 -10.015344 0 Loop time of 5.64609 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.015132614 -10.0153440197 -10.0153440197 Force two-norm initial, final = 0.0572673 1.43663e-07 Force max component initial, final = 0.0550371 1.0028e-07 Final line search alpha, max atom move = 1 1.0028e-07 Iterations, force evaluations = 851 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4585 | 5.4585 | 5.4585 | 0.0 | 96.68 Neigh | 0.0096045 | 0.0096045 | 0.0096045 | 0.0 | 0.17 Comm | 0.047839 | 0.047839 | 0.047839 | 0.0 | 0.85 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.03 Other | | 0.1283 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 595547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595547 -10.009309 -10.009309 11.35484 1.8811308 -0.75948985 32.942879 -10.009309 0 595600 -10.009801 -10.009801 1.3525253 1.2503002 1.0843484 1.7229272 -10.009801 0 595700 -10.009812 -10.009812 0.02537689 0.010679227 -0.020106469 0.085557912 -10.009812 0 595800 -10.009812 -10.009812 0.077496271 0.049047661 0.073828175 0.10961298 -10.009812 0 595900 -10.009812 -10.009812 0.0029304534 -0.017003707 0.03760558 -0.011810513 -10.009812 0 596000 -10.009812 -10.009812 -0.0063878629 -0.026162971 -0.0054357336 0.012435115 -10.009812 0 596100 -10.009812 -10.009812 0.0066607279 0.0050973431 0.0040107799 0.010874061 -10.009812 0 596200 -10.009812 -10.009812 5.4216092e-05 9.6351134e-05 0.00011574576 -4.9448616e-05 -10.009812 0 596239 -10.009812 -10.009812 -0.00012292206 -0.00018295879 -0.00042611861 0.00024031122 -10.009812 0 Loop time of 4.56813 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0093089875 -10.0098124086 -10.0098124086 Force two-norm initial, final = 0.0886192 1.37441e-06 Force max component initial, final = 0.0863251 1.11704e-06 Final line search alpha, max atom move = 1 1.11704e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4135 | 4.4135 | 4.4135 | 0.0 | 96.62 Neigh | 0.011957 | 0.011957 | 0.011957 | 0.0 | 0.26 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 0.83 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.03 Other | | 0.1032 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 596239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596239 -10.002582 -10.002582 13.825047 0.53597887 0.40064898 40.538513 -10.002582 0 596300 -10.003286 -10.003286 1.4761961 1.534591 1.8425171 1.0514803 -10.003286 0 596400 -10.003301 -10.003301 -0.67150793 -0.69781306 -0.61529181 -0.70141892 -10.003301 0 596500 -10.003303 -10.003303 0.20690897 0.47322 0.37398734 -0.22648042 -10.003303 0 596600 -10.003307 -10.003307 -0.24495009 -1.1957794 -1.2003671 1.6612963 -10.003307 0 596700 -10.003308 -10.003308 0.039147082 0.0050516239 -0.04416149 0.15655111 -10.003308 0 596800 -10.003308 -10.003308 0.043951887 0.043603931 0.047534114 0.040717616 -10.003308 0 596900 -10.003308 -10.003308 0.019577497 0.034887699 0.030450972 -0.0066061812 -10.003308 0 597000 -10.003308 -10.003308 0.0024687265 -0.0107398 0.012831619 0.0053143607 -10.003308 0 597100 -10.003308 -10.003308 0.00060063437 -0.00041788434 0.0014821341 0.0007376534 -10.003308 0 597200 -10.003308 -10.003308 -0.0029467216 -0.0010459592 -0.0035155287 -0.0042786768 -10.003308 0 597300 -10.003308 -10.003308 -8.6093408e-08 2.7150768e-05 -3.0915958e-05 3.5069096e-06 -10.003308 0 597310 -10.003308 -10.003308 -2.1738905e-07 2.3247542e-07 -8.2202824e-09 -8.7642227e-07 -10.003308 0 Loop time of 6.90452 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 = -10.0025815701 -10.0033079401 -10.0033079401 Force two-norm initial, final = 0.108836 2.01441e-08 Force max component initial, final = 0.10627 4.81838e-09 Final line search alpha, max atom move = 0.5 2.40919e-09 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6704 | 6.6704 | 6.6704 | 0.0 | 96.61 Neigh | 0.017322 | 0.017322 | 0.017322 | 0.0 | 0.25 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 0.84 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Modify | 0.0017288 | 0.0017288 | 0.0017288 | 0.0 | 0.03 Other | | 0.1569 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 597310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597310 -9.9958127 -9.9958127 14.17289 -1.1484404 0.89992621 42.767183 -9.9958127 0 597400 -9.9965933 -9.9965933 -0.58419805 0.03664667 -0.56963407 -1.2196068 -9.9965933 0 597500 -9.9966034 -9.9966034 0.28006899 -0.29383542 0.42041689 0.71362549 -9.9966034 0 597600 -9.9966055 -9.9966055 0.27241296 0.12496863 0.73220902 -0.039938773 -9.9966055 0 597700 -9.996607 -9.996607 0.022504605 0.031958024 0.014910205 0.020645585 -9.996607 0 597800 -9.9966071 -9.9966071 0.002478548 0.0032038553 0.0051037054 -0.00087191665 -9.9966071 0 597900 -9.9966071 -9.9966071 0.00065483738 0.0011967692 0.001706237 -0.00093849402 -9.9966071 0 597983 -9.9966071 -9.9966071 -0.00026789461 0.00093403913 -0.00099203275 -0.00074569021 -9.9966071 0 Loop time of 4.54536 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 = -9.99581274816 -9.99660710368 -9.99660710368 Force two-norm initial, final = 0.114883 5.40597e-06 Force max component initial, final = 0.112166 2.603e-06 Final line search alpha, max atom move = 1 2.603e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3752 | 4.3752 | 4.3752 | 0.0 | 96.26 Neigh | 0.024571 | 0.024571 | 0.024571 | 0.0 | 0.54 Comm | 0.041116 | 0.041116 | 0.041116 | 0.0 | 0.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.03 Other | | 0.1031 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 597983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597983 -9.9894982 -9.9894982 13.953147 -1.7551814 1.2615644 42.353057 -9.9894982 0 598000 -9.9901358 -9.9901358 -3.9477446 0.12549889 -5.3295181 -6.6392146 -9.9901358 0 598100 -9.9902451 -9.9902451 -0.0029111158 -0.21035746 0.37795315 -0.17632904 -9.9902451 0 598200 -9.9902457 -9.9902457 -0.015085045 -0.031636302 -0.0054002773 -0.0082185564 -9.9902457 0 598300 -9.9902457 -9.9902457 0.057324717 0.063304176 0.075980017 0.032689957 -9.9902457 0 598400 -9.9902457 -9.9902457 -0.0043950364 -0.0015253402 -0.0075167256 -0.0041430434 -9.9902457 0 598500 -9.9902457 -9.9902457 -0.00048209872 -0.00070873368 -0.00055696145 -0.00018060102 -9.9902457 0 598600 -9.9902457 -9.9902457 -0.00010489725 -8.6621993e-06 -0.00017679003 -0.00012923953 -9.9902457 0 598681 -9.9902457 -9.9902457 -1.1339825e-05 -6.3849569e-05 5.2792815e-05 -2.2962722e-05 -9.9902457 0 Loop time of 4.62786 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 = -9.98949821291 -9.99024573779 -9.99024573779 Force two-norm initial, final = 0.113758 2.2717e-07 Force max component initial, final = 0.111137 1.6765e-07 Final line search alpha, max atom move = 1 1.6765e-07 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4507 | 4.4507 | 4.4507 | 0.0 | 96.17 Neigh | 0.030594 | 0.030594 | 0.030594 | 0.0 | 0.66 Comm | 0.040071 | 0.040071 | 0.040071 | 0.0 | 0.87 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.03 Other | | 0.105 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 598681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598681 -9.9881399 -9.9881399 4.0917499 0.84759855 -1.1876549 12.615306 -9.9881399 0 598700 -9.9882031 -9.9882031 0.0089513547 -0.67986105 0.033302673 0.67341244 -9.9882031 0 598800 -9.988214 -9.988214 -0.028776233 -0.048338002 -0.01928582 -0.018704877 -9.988214 0 598900 -9.9882141 -9.9882141 -0.069330734 -0.11059787 -0.024857854 -0.072536476 -9.9882141 0 599000 -9.9882141 -9.9882141 -0.037560293 -0.063751523 -0.038001301 -0.010928056 -9.9882141 0 599100 -9.9882141 -9.9882141 6.8293387e-05 0.0025107868 0.0026464703 -0.004952377 -9.9882141 0 599200 -9.9882141 -9.9882141 -0.00010015149 0.00053182265 0.00057300546 -0.0014052826 -9.9882141 0 599300 -9.9882141 -9.9882141 -6.0849516e-06 1.5195929e-05 1.6531823e-05 -4.9982607e-05 -9.9882141 0 599400 -9.9882141 -9.9882141 -6.756501e-06 -9.4916658e-06 -4.3319575e-06 -6.4458797e-06 -9.9882141 0 599500 -9.9882141 -9.9882141 1.9810587e-06 -7.6191386e-07 4.2617936e-06 2.4432964e-06 -9.9882141 0 599600 -9.9882141 -9.9882141 -1.372232e-06 -2.3363446e-06 3.6602474e-07 -2.1463761e-06 -9.9882141 0 599700 -9.9882141 -9.9882141 2.4142972e-08 3.4761749e-07 -2.6821525e-07 -6.9733239e-09 -9.9882141 0 599738 -9.9882141 -9.9882141 -5.0658607e-10 -4.4294529e-10 -8.2905045e-10 -2.4776248e-10 -9.9882141 0 Loop time of 7.01505 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 = -9.98813989264 -9.98821409074 -9.98821409074 Force two-norm initial, final = 0.0340824 8.79485e-11 Force max component initial, final = 0.0331205 2.2836e-11 Final line search alpha, max atom move = 0.5 1.1418e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7866 | 6.7866 | 6.7866 | 0.0 | 96.74 Neigh | 0.0079901 | 0.0079901 | 0.0079901 | 0.0 | 0.11 Comm | 0.058327 | 0.058327 | 0.058327 | 0.0 | 0.83 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.03 Other | | 0.16 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 599738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599738 -9.9818252 -9.9818252 12.714491 -1.86097 1.028905 38.975537 -9.9818252 0 599800 -9.9824486 -9.9824486 -1.1724633 1.9924223 -4.8394722 -0.67033997 -9.9824486 0 599900 -9.9824619 -9.9824619 0.033514877 0.0068904632 0.032439608 0.061214558 -9.9824619 0 600000 -9.982462 -9.982462 -0.0015211699 -0.0020094687 -0.0015289535 -0.0010250876 -9.982462 0 600093 -9.982462 -9.982462 -2.7573009e-07 5.421097e-06 -8.3021856e-06 2.0538983e-06 -9.982462 0 Loop time of 2.45303 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 = -9.98182516406 -9.98246197773 -9.98246197773 Force two-norm initial, final = 0.104744 3.02039e-07 Force max component initial, final = 0.102345 6.96859e-08 Final line search alpha, max atom move = 0.5 3.48429e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3497 | 2.3497 | 2.3497 | 0.0 | 95.79 Neigh | 0.025134 | 0.025134 | 0.025134 | 0.0 | 1.02 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.88 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.03 Other | | 0.05584 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 600093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600093 -9.9770172 -9.9770172 10.85455 -2.2296496 0.8264625 33.966836 -9.9770172 0 600100 -9.9773423 -9.9773423 0.66289514 -0.68665312 -0.25650348 2.931842 -9.9773423 0 600200 -9.9775023 -9.9775023 0.068703903 0.14438478 0.034427277 0.027299651 -9.9775023 0 600300 -9.9775027 -9.9775027 -0.15234347 -0.088441378 -0.16247384 -0.2061152 -9.9775027 0 600400 -9.9775028 -9.9775028 0.063233029 0.088611416 0.062783253 0.038304416 -9.9775028 0 600500 -9.9775029 -9.9775029 0.021853691 0.022847846 0.0079136351 0.034799592 -9.9775029 0 600600 -9.9775029 -9.9775029 0.012433009 0.0095606122 0.014398214 0.0133402 -9.9775029 0 600700 -9.9775029 -9.9775029 0.0015963942 0.0011762219 0.0020182057 0.0015947549 -9.9775029 0 600799 -9.9775029 -9.9775029 -4.692999e-08 -6.8709866e-07 -3.9507886e-07 9.4138755e-07 -9.9775029 0 Loop time of 4.86651 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 = -9.97701724116 -9.97750288505 -9.97750288505 Force two-norm initial, final = 0.0913663 3.11543e-07 Force max component initial, final = 0.0892365 6.87457e-08 Final line search alpha, max atom move = 0.5 3.43729e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6849 | 4.6849 | 4.6849 | 0.0 | 96.27 Neigh | 0.026361 | 0.026361 | 0.026361 | 0.0 | 0.54 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.88 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.03 Other | | 0.1109 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 600799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600799 -9.9730149 -9.9730149 9.0135591 -2.3058361 0.79319563 28.553318 -9.9730149 0 600800 -9.9730332 -9.9730332 -5.5527456 -7.0949243 -6.1103686 -3.452944 -9.9730332 0 600900 -9.9733579 -9.9733579 -0.25118661 -0.53631246 -0.019643006 -0.19760436 -9.9733579 0 601000 -9.973361 -9.973361 0.010003844 0.14840191 -0.0031605212 -0.11522985 -9.973361 0 601100 -9.9733611 -9.9733611 -0.016711113 -0.080868053 0.05683356 -0.026098847 -9.9733611 0 601200 -9.9733611 -9.9733611 -0.028697355 -0.10723098 0.10033423 -0.07919532 -9.9733611 0 601297 -9.9733612 -9.9733612 0.00058600915 0.000363437 0.00051409284 0.0008804976 -9.9733612 0 Loop time of 3.29616 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97301487702 -9.97336115694 -9.97336115694 Force two-norm initial, final = 0.0768942 2.93085e-06 Force max component initial, final = 0.0750472 2.31421e-06 Final line search alpha, max atom move = 1 2.31421e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1799 | 3.1799 | 3.1799 | 0.0 | 96.47 Neigh | 0.011833 | 0.011833 | 0.011833 | 0.0 | 0.36 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 0.85 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.03 Other | | 0.07521 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 601297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601297 -9.9697975 -9.9697975 7.3492069 -1.8376639 0.75005588 23.135229 -9.9697975 0 601300 -9.9698156 -9.9698156 5.3349979 2.9133756 2.2464971 10.845121 -9.9698156 0 601400 -9.9700207 -9.9700207 -0.091656017 -0.64000124 0.61422284 -0.24918965 -9.9700207 0 601500 -9.9700255 -9.9700255 -0.065039701 -0.062555083 -0.26573982 0.1331758 -9.9700255 0 601600 -9.9700263 -9.9700263 0.12943276 0.23576498 0.10609401 0.046439286 -9.9700263 0 601700 -9.970027 -9.970027 0.00033667145 -0.0035191798 0.005101032 -0.00057183778 -9.970027 0 601800 -9.970027 -9.970027 -0.00033881273 -0.00094463824 -0.00079386912 0.00072206917 -9.970027 0 601900 -9.970027 -9.970027 0.00072872015 0.00048594065 0.00062344037 0.0010767794 -9.970027 0 602000 -9.970027 -9.970027 -2.0184452e-05 -4.6149013e-07 2.2234737e-06 -6.2315341e-05 -9.970027 0 602100 -9.970027 -9.970027 6.955902e-06 -2.1353001e-06 2.0936103e-05 2.0669032e-06 -9.970027 0 602200 -9.970027 -9.970027 2.2896565e-06 7.7142822e-07 3.6308956e-06 2.4666458e-06 -9.970027 0 602280 -9.970027 -9.970027 3.4978686e-08 6.1730704e-08 3.1794564e-08 1.1410789e-08 -9.970027 0 Loop time of 6.53352 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 = -9.96979753846 -9.97002696145 -9.97002696145 Force two-norm initial, final = 0.062302 2.28705e-10 Force max component initial, final = 0.0608296 1.62365e-10 Final line search alpha, max atom move = 1 1.62365e-10 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3185 | 6.3185 | 6.3185 | 0.0 | 96.71 Neigh | 0.0090284 | 0.0090284 | 0.0090284 | 0.0 | 0.14 Comm | 0.054818 | 0.054818 | 0.054818 | 0.0 | 0.84 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.03 Other | | 0.1492 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 602280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602280 -9.9673401 -9.9673401 5.4470535 -1.7815667 0.56540447 17.557323 -9.9673401 0 602300 -9.9674546 -9.9674546 -1.2156224 -1.3604011 -0.21347536 -2.0729909 -9.9674546 0 602400 -9.967475 -9.967475 0.0057756004 -0.01433587 0.081554787 -0.049892116 -9.967475 0 602500 -9.9674754 -9.9674754 0.0047404521 0.0085046903 -0.011312732 0.017029398 -9.9674754 0 602600 -9.9674754 -9.9674754 -0.0065075508 0.0050223612 -0.0034635211 -0.021081492 -9.9674754 0 602700 -9.9674754 -9.9674754 -0.00042367641 -0.00092693023 0.0018667642 -0.0022108632 -9.9674754 0 602800 -9.9674754 -9.9674754 1.2096411e-05 1.955414e-05 1.8403014e-05 -1.6679212e-06 -9.9674754 0 602900 -9.9674754 -9.9674754 2.6593908e-06 3.4597347e-06 3.5325279e-06 9.8590978e-07 -9.9674754 0 603000 -9.9674754 -9.9674754 3.3575442e-09 -8.9338618e-10 9.4123707e-09 1.553648e-09 -9.9674754 0 603059 -9.9674754 -9.9674754 1.7558836e-08 1.4764236e-08 2.0850786e-08 1.7061486e-08 -9.9674754 0 Loop time of 5.23138 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96734009279 -9.96747539538 -9.96747539538 Force two-norm initial, final = 0.0473846 8.17291e-11 Force max component initial, final = 0.0461782 5.48523e-11 Final line search alpha, max atom move = 1 5.48523e-11 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0539 | 5.0539 | 5.0539 | 0.0 | 96.61 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 0.22 Comm | 0.044458 | 0.044458 | 0.044458 | 0.0 | 0.85 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.03 Other | | 0.1201 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 603059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603059 -9.9656108 -9.9656108 3.8117568 -1.2924364 0.34613558 12.381571 -9.9656108 0 603100 -9.9656756 -9.9656756 0.17427721 0.057126554 0.24073908 0.22496599 -9.9656756 0 603200 -9.9656774 -9.9656774 0.035448739 0.051601558 0.10322342 -0.048478764 -9.9656774 0 603300 -9.9656779 -9.9656779 0.17744917 0.20867485 0.18914351 0.13452914 -9.9656779 0 603400 -9.9656783 -9.9656783 0.036968926 -0.061058129 0.096339378 0.075625529 -9.9656783 0 603500 -9.9656787 -9.9656787 0.031782317 -0.025711282 0.062513708 0.058544525 -9.9656787 0 603600 -9.9656787 -9.9656787 0.0025018948 -0.024816487 0.030528923 0.0017932483 -9.9656787 0 603700 -9.9656787 -9.9656787 -0.008451273 -0.016409333 0.01177135 -0.020715835 -9.9656787 0 603800 -9.9656787 -9.9656787 -2.5375087e-05 0.0002360356 0.00025236532 -0.00056452618 -9.9656787 0 603900 -9.9656787 -9.9656787 -3.2599979e-05 0.00036955628 0.00060793498 -0.0010752912 -9.9656787 0 604000 -9.9656787 -9.9656787 4.8150521e-07 1.5730751e-06 1.0669159e-06 -1.1954753e-06 -9.9656787 0 604100 -9.9656787 -9.9656787 2.1028973e-09 4.5241569e-09 5.1713795e-09 -3.3868446e-09 -9.9656787 0 604109 -9.9656787 -9.9656787 -1.0151776e-08 -3.4784501e-08 -4.1890291e-08 4.6219464e-08 -9.9656787 0 Loop time of 6.99988 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 = -9.96561082322 -9.96567867452 -9.96567867452 Force two-norm initial, final = 0.0334161 1.88148e-10 Force max component initial, final = 0.0325731 1.21593e-10 Final line search alpha, max atom move = 1 1.21593e-10 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7774 | 6.7774 | 6.7774 | 0.0 | 96.82 Neigh | 0.0051215 | 0.0051215 | 0.0051215 | 0.0 | 0.07 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 0.81 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.02 Other | | 0.1588 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 604109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604109 -9.9645968 -9.9645968 2.3994227 -0.51682028 0.26627446 7.448814 -9.9645968 0 604200 -9.9646211 -9.9646211 0.1756007 0.095727741 0.21083863 0.22023573 -9.9646211 0 604300 -9.9646212 -9.9646212 0.0061992341 0.0048659048 0.0078166589 0.0059151387 -9.9646212 0 604400 -9.9646212 -9.9646212 0.01296227 0.022019195 0.0066220035 0.010245613 -9.9646212 0 604500 -9.9646212 -9.9646212 0.00091178123 -0.00011569897 -4.3970897e-05 0.0028950136 -9.9646212 0 604600 -9.9646212 -9.9646212 -7.8303838e-05 -8.0108141e-05 -7.4393268e-05 -8.0410105e-05 -9.9646212 0 604700 -9.9646212 -9.9646212 1.1049701e-05 9.5602418e-06 1.1495315e-05 1.2093547e-05 -9.9646212 0 604800 -9.9646212 -9.9646212 -3.656367e-06 -6.0258936e-06 -7.5053364e-06 2.5621289e-06 -9.9646212 0 604804 -9.9646212 -9.9646212 1.6193128e-07 -2.4839555e-07 -2.2234515e-07 9.5653454e-07 -9.9646212 0 Loop time of 4.51275 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 = -9.96459684629 -9.96462118555 -9.96462118555 Force two-norm initial, final = 0.020037 3.78249e-09 Force max component initial, final = 0.0195996 2.51688e-09 Final line search alpha, max atom move = 1 2.51688e-09 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3654 | 4.3654 | 4.3654 | 0.0 | 96.74 Neigh | 0.0052202 | 0.0052202 | 0.0052202 | 0.0 | 0.12 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 0.84 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.03 Other | | 0.1024 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 604804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604804 -9.9642783 -9.9642783 0.75984147 -0.14071211 0.032235316 2.3880012 -9.9642783 0 604900 -9.9642809 -9.9642809 0.013765372 0.026634894 -0.0045960942 0.019257315 -9.9642809 0 605000 -9.9642809 -9.9642809 0.0011986876 0.00027026016 0.0012766205 0.0020491821 -9.9642809 0 605100 -9.9642809 -9.9642809 0.000126328 2.5317279e-06 0.00033160548 4.4846783e-05 -9.9642809 0 605147 -9.9642809 -9.9642809 -0.00031558028 -0.00059512946 -0.00065069958 0.00029908819 -9.9642809 0 Loop time of 2.22858 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96427833952 -9.96428089999 -9.96428089999 Force two-norm initial, final = 0.0064168 2.46225e-06 Force max component initial, final = 0.00628407 1.71239e-06 Final line search alpha, max atom move = 1 1.71239e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1551 | 2.1551 | 2.1551 | 0.0 | 96.70 Neigh | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 0.11 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 0.85 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.03 Other | | 0.0513 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 605147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605147 -9.9646493 -9.9646493 -0.76837582 0.24744432 0.0061469049 -2.5587187 -9.9646493 0 605200 -9.964652 -9.964652 0.026337933 -0.085461258 0.086805967 0.07766909 -9.964652 0 605300 -9.9646521 -9.9646521 -0.015363079 -0.06688602 0.028941718 -0.0081449359 -9.9646521 0 605400 -9.9646521 -9.9646521 0.0007907113 -0.0028850658 0.0055397812 -0.00028258141 -9.9646521 0 605500 -9.9646521 -9.9646521 -0.00019989816 -0.004252949 -0.0029006093 0.0065538638 -9.9646521 0 605600 -9.9646521 -9.9646521 0.0001946403 0.00032894464 4.7121158e-06 0.00025026413 -9.9646521 0 605700 -9.9646521 -9.9646521 0.00016868261 0.00032205525 -7.4123756e-05 0.00025811635 -9.9646521 0 605800 -9.9646521 -9.9646521 2.099178e-07 4.4386537e-07 -3.291942e-07 5.1508223e-07 -9.9646521 0 605853 -9.9646521 -9.9646521 9.7332044e-10 1.0244995e-09 -6.522079e-10 2.5476697e-09 -9.9646521 0 Loop time of 4.68428 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 = -9.96464926943 -9.96465213735 -9.96465213735 Force two-norm initial, final = 0.0068875 5.07506e-10 Force max component initial, final = 0.00673356 1.1579e-10 Final line search alpha, max atom move = 0.5 5.7895e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5359 | 4.5359 | 4.5359 | 0.0 | 96.83 Neigh | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.04 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.03 Other | | 0.1063 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 605853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605853 -9.9657199 -9.9657199 -2.2341359 0.67700187 -0.21691106 -7.1624985 -9.9657199 0 605900 -9.9657429 -9.9657429 -0.17077507 -0.11229603 -0.10858112 -0.29144804 -9.9657429 0 606000 -9.9657436 -9.9657436 -0.026548237 0.080889486 0.1117682 -0.27230239 -9.9657436 0 606100 -9.9657438 -9.9657438 -0.087637924 -0.069689328 -0.092245294 -0.10097915 -9.9657438 0 606200 -9.965744 -9.965744 0.025426946 -0.024308716 0.049336693 0.05125286 -9.965744 0 606300 -9.9657441 -9.9657441 0.0051644852 0.0054539126 0.0024190079 0.0076205352 -9.9657441 0 606400 -9.9657441 -9.9657441 -6.7364954e-06 -9.0050626e-06 -1.4900782e-05 3.6963587e-06 -9.9657441 0 606500 -9.9657441 -9.9657441 -2.3621543e-07 -1.8669696e-07 -2.612286e-07 -2.6072073e-07 -9.9657441 0 606507 -9.9657441 -9.9657441 -2.2127666e-08 -1.3950056e-08 -1.9474476e-08 -3.2958466e-08 -9.9657441 0 Loop time of 4.21083 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96571986098 -9.96574409127 -9.96574409127 Force two-norm initial, final = 0.0193116 1.55125e-10 Force max component initial, final = 0.0188482 8.67306e-11 Final line search alpha, max atom move = 1 8.67306e-11 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0737 | 4.0737 | 4.0737 | 0.0 | 96.74 Neigh | 0.0033422 | 0.0033422 | 0.0033422 | 0.0 | 0.08 Comm | 0.036382 | 0.036382 | 0.036382 | 0.0 | 0.86 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.03 Other | | 0.09601 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 606507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606507 -9.9674976 -9.9674976 -3.6732159 1.0724269 -0.34295277 -11.749122 -9.9674976 0 606600 -9.9675601 -9.9675601 0.25857262 -0.37664874 0.59864175 0.55372484 -9.9675601 0 606700 -9.9675628 -9.9675628 0.030761392 0.15871293 -0.29438811 0.22795936 -9.9675628 0 606800 -9.9675636 -9.9675636 -0.13428794 -0.13653022 -0.060959867 -0.20537375 -9.9675636 0 606900 -9.9675641 -9.9675641 0.025218554 0.019944916 0.040390241 0.015320507 -9.9675641 0 607000 -9.9675641 -9.9675641 0.016797948 0.024638403 0.015400587 0.010354854 -9.9675641 0 607100 -9.9675641 -9.9675641 0.0080099811 0.010865045 0.0047972582 0.0083676402 -9.9675641 0 607200 -9.9675641 -9.9675641 0.00017626149 0.00023799148 0.00020497875 8.5814236e-05 -9.9675641 0 607214 -9.9675641 -9.9675641 8.0826082e-07 -2.1996459e-07 2.64769e-06 -2.9429232e-09 -9.9675641 0 Loop time of 4.56914 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.96749759584 -9.96756414387 -9.96756414387 Force two-norm initial, final = 0.0316685 1.28863e-07 Force max component initial, final = 0.0309147 2.75324e-08 Final line search alpha, max atom move = 0.5 1.37662e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4185 | 4.4185 | 4.4185 | 0.0 | 96.70 Neigh | 0.0067804 | 0.0067804 | 0.0067804 | 0.0 | 0.15 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.84 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.03 Other | | 0.1041 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 607214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607214 -9.9700041 -9.9700041 -5.0980396 1.4127699 -0.46834154 -16.238547 -9.9700041 0 607300 -9.9701334 -9.9701334 -0.025036424 0.020703571 -0.11580699 0.019994149 -9.9701334 0 607400 -9.9701338 -9.9701338 0.030531753 0.025118361 0.0093417497 0.057135147 -9.9701338 0 607500 -9.9701339 -9.9701339 -0.024651478 -0.03837465 -0.028390726 -0.0071890566 -9.9701339 0 607600 -9.9701339 -9.9701339 5.8061746e-06 0.0006445462 -0.00061378548 -1.3342202e-05 -9.9701339 0 607700 -9.9701339 -9.9701339 -0.0004136687 -0.0013326708 -0.0013035291 0.0013951938 -9.9701339 0 607769 -9.9701339 -9.9701339 0.00021518494 -0.00068517964 0.00062429992 0.00070643455 -9.9701339 0 Loop time of 3.59296 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 = -9.97000408061 -9.97013387765 -9.97013387765 Force two-norm initial, final = 0.0437529 3.07188e-06 Force max component initial, final = 0.0427198 1.85846e-06 Final line search alpha, max atom move = 1 1.85846e-06 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4764 | 3.4764 | 3.4764 | 0.0 | 96.76 Neigh | 0.0050738 | 0.0050738 | 0.0050738 | 0.0 | 0.14 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 0.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.03 Other | | 0.08076 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 607769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607769 -9.9732714 -9.9732714 -6.4498884 1.685964 -0.55520271 -20.480427 -9.9732714 0 607800 -9.9734685 -9.9734685 0.33741819 1.3607257 0.44950035 -0.79797151 -9.9734685 0 607900 -9.9734818 -9.9734818 0.18581824 0.30485301 -0.26663403 0.51923574 -9.9734818 0 608000 -9.9734842 -9.9734842 -0.024240644 -0.083002839 0.0055373803 0.0047435271 -9.9734842 0 608100 -9.9734843 -9.9734843 0.0082774743 0.0055264042 0.033604009 -0.01429799 -9.9734843 0 608200 -9.9734843 -9.9734843 0.0096945305 0.017942643 0.030949037 -0.019808088 -9.9734843 0 608300 -9.9734843 -9.9734843 -0.011183926 0.01043484 -0.012516267 -0.031470351 -9.9734843 0 608400 -9.9734844 -9.9734844 -0.0088442285 -0.012006882 -0.0082372035 -0.0062886003 -9.9734844 0 608500 -9.9734844 -9.9734844 -0.001849171 -0.0036626025 -0.0033332727 0.0014483622 -9.9734844 0 608600 -9.9734844 -9.9734844 2.0297766e-05 0.00021984062 0.00014901405 -0.00030796138 -9.9734844 0 608700 -9.9734844 -9.9734844 2.745444e-05 5.2834452e-05 -9.7202364e-06 3.9249104e-05 -9.9734844 0 608786 -9.9734844 -9.9734844 3.1867376e-07 2.917678e-06 -7.8038164e-07 -1.1812751e-06 -9.9734844 0 Loop time of 6.57394 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 = -9.97327144089 -9.97348435704 -9.97348435704 Force two-norm initial, final = 0.0551718 8.56473e-09 Force max component initial, final = 0.0538659 7.67118e-09 Final line search alpha, max atom move = 1 7.67118e-09 Iterations, force evaluations = 1017 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3528 | 6.3528 | 6.3528 | 0.0 | 96.64 Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 0.19 Comm | 0.055993 | 0.055993 | 0.055993 | 0.0 | 0.85 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.03 Other | | 0.1507 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 608786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608786 -9.9773257 -9.9773257 -7.9095509 1.8010762 -0.68911043 -24.840619 -9.9773257 0 608800 -9.9775815 -9.9775815 -1.7274863 -2.5855681 -0.52893861 -2.0679524 -9.9775815 0 608900 -9.9776421 -9.9776421 -0.068068275 -0.08204811 -0.13903992 0.016883204 -9.9776421 0 609000 -9.9776428 -9.9776428 -0.063235123 -0.007743104 0.0056252193 -0.18758748 -9.9776428 0 609100 -9.9776429 -9.9776429 0.002496334 -0.010673727 0.0030590262 0.015103703 -9.9776429 0 609200 -9.9776429 -9.9776429 0.00042130765 0.00040641507 0.0006070853 0.00025042259 -9.9776429 0 609300 -9.9776429 -9.9776429 3.1487479e-06 3.5712383e-05 4.032835e-05 -6.6594489e-05 -9.9776429 0 609400 -9.9776429 -9.9776429 -8.1730418e-07 -1.010466e-06 -7.9489427e-07 -6.4655226e-07 -9.9776429 0 609500 -9.9776429 -9.9776429 -1.403472e-08 -4.8236294e-09 -2.4666039e-08 -1.261449e-08 -9.9776429 0 609568 -9.9776429 -9.9776429 3.0505169e-10 -3.8941468e-11 7.9826081e-10 1.5583573e-10 -9.9776429 0 Loop time of 5.10464 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.97732565469 -9.97764287604 -9.97764287604 Force two-norm initial, final = 0.0668531 2.74112e-12 Force max component initial, final = 0.0653132 2.09815e-12 Final line search alpha, max atom move = 0.5 1.04907e-12 Iterations, force evaluations = 782 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9215 | 4.9215 | 4.9215 | 0.0 | 96.41 Neigh | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.41 Comm | 0.043996 | 0.043996 | 0.043996 | 0.0 | 0.86 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.03 Other | | 0.1165 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 Neighbor list builds = 21 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 : 609568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609568 -9.9821812 -9.9821812 -9.2874321 1.7557342 -0.78129627 -28.836734 -9.9821812 0 609600 -9.9825701 -9.9825701 -0.62409601 2.0366551 -2.8925288 -1.0164144 -9.9825701 0 609700 -9.9826161 -9.9826161 -0.12157413 -0.059209676 -0.21655941 -0.088953315 -9.9826161 0 609800 -9.9826178 -9.9826178 0.078840353 0.032291813 0.10484506 0.099384184 -9.9826178 0 609900 -9.9826179 -9.9826179 -0.017758915 -0.064050327 -0.042173823 0.052947404 -9.9826179 0 610000 -9.9826179 -9.9826179 -0.010359113 -0.012294027 -0.010871327 -0.007911986 -9.9826179 0 610100 -9.9826179 -9.9826179 -0.00052609557 0.0059228225 -0.0083474713 0.0008463621 -9.9826179 0 610200 -9.9826179 -9.9826179 0.0028605033 -0.00074508981 0.0034987623 0.0058278374 -9.9826179 0 610300 -9.9826179 -9.9826179 0.00081422888 0.0027356996 0.0020143694 -0.0023073824 -9.9826179 0 610400 -9.9826179 -9.9826179 0.00011008717 0.00011556725 9.9988384e-05 0.00011470587 -9.9826179 0 610500 -9.9826179 -9.9826179 1.4991524e-05 -3.019116e-06 -1.7683585e-05 6.5677271e-05 -9.9826179 0 610523 -9.9826179 -9.9826179 -8.4233079e-07 -2.0117582e-06 -2.4032942e-06 1.88806e-06 -9.9826179 0 Loop time of 6.22854 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 = -9.98218119815 -9.98261794936 -9.98261794936 Force two-norm initial, final = 0.077546 1.57969e-08 Force max component initial, final = 0.0757913 6.31407e-09 Final line search alpha, max atom move = 1 6.31407e-09 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0067 | 6.0067 | 6.0067 | 0.0 | 96.44 Neigh | 0.024561 | 0.024561 | 0.024561 | 0.0 | 0.39 Comm | 0.053642 | 0.053642 | 0.053642 | 0.0 | 0.86 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.03 Other | | 0.1416 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 610523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610523 -9.9878234 -9.9878234 -10.592057 1.4550159 -0.88091043 -32.350275 -9.9878234 0 610600 -9.9883765 -9.9883765 0.15217917 0.71922578 0.47827682 -0.74096508 -9.9883765 0 610700 -9.9883844 -9.9883844 0.045496484 0.03284734 0.2972902 -0.19364809 -9.9883844 0 610800 -9.9883855 -9.9883855 0.064027569 -0.083506573 0.096426766 0.17916251 -9.9883855 0 610900 -9.9883859 -9.9883859 -0.015363996 -0.023781829 -0.029606145 0.0072959851 -9.9883859 0 611000 -9.988386 -9.988386 -0.0327867 -0.02064646 -0.04346215 -0.03425149 -9.988386 0 611100 -9.988386 -9.988386 -0.012010098 0.008671122 -0.015723252 -0.028978165 -9.988386 0 611200 -9.988386 -9.988386 -0.0024477123 -0.0010196862 -0.0034950728 -0.0028283777 -9.988386 0 611300 -9.988386 -9.988386 -0.00083987421 -0.00013429551 -0.0026771216 0.00029179446 -9.988386 0 611400 -9.988386 -9.988386 0.00072829655 0.0015517104 0.00031321538 0.00031996387 -9.988386 0 611500 -9.988386 -9.988386 -0.0002073749 -0.00012405332 -0.00031333986 -0.0001847315 -9.988386 0 611590 -9.988386 -9.988386 1.8888568e-06 5.7173449e-06 3.0820914e-06 -3.1328659e-06 -9.988386 0 Loop time of 7.06598 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 = -9.98782340766 -9.98838600375 -9.98838600375 Force two-norm initial, final = 0.0869272 6.02806e-08 Force max component initial, final = 0.0849884 1.50116e-08 Final line search alpha, max atom move = 0.5 7.50581e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8184 | 6.8184 | 6.8184 | 0.0 | 96.50 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.37 Comm | 0.059516 | 0.059516 | 0.059516 | 0.0 | 0.84 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.03 Other | | 0.1597 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 611590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611590 -9.9941714 -9.9941714 -11.45307 1.2718734 -0.67431195 -34.95677 -9.9941714 0 611600 -9.9947072 -9.9947072 -1.0960555 -2.4262114 0.33000987 -1.1919649 -9.9947072 0 611700 -9.9948471 -9.9948471 0.040012141 0.019761846 0.11038579 -0.010111218 -9.9948471 0 611800 -9.9948482 -9.9948482 -0.0043245064 -0.072434202 0.13216307 -0.072702392 -9.9948482 0 611900 -9.9948482 -9.9948482 -0.0008815883 -0.0021238711 -0.0023409588 0.001820065 -9.9948482 0 612000 -9.9948482 -9.9948482 -0.0025807442 -0.003585435 -0.0046225338 0.00046573628 -9.9948482 0 612100 -9.9948482 -9.9948482 6.0925973e-05 0.00062267124 0.00031420247 -0.0007540958 -9.9948482 0 612190 -9.9948482 -9.9948482 7.8300339e-06 7.9025556e-06 9.451512e-06 6.1360342e-06 -9.9948482 0 Loop time of 3.98117 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99417144325 -9.99484819859 -9.99484819859 Force two-norm initial, final = 0.0938952 3.62145e-08 Force max component initial, final = 0.0917905 2.48063e-08 Final line search alpha, max atom move = 1 2.48063e-08 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8318 | 3.8318 | 3.8318 | 0.0 | 96.25 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 0.59 Comm | 0.034501 | 0.034501 | 0.034501 | 0.0 | 0.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.03 Other | | 0.09004 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 612190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612190 -10.001026 -10.001026 -12.00652 0.5046004 -0.30936145 -36.214799 -10.001026 0 612200 -10.001616 -10.001616 5.4700948 4.5687834 0.98040248 10.861098 -10.001616 0 612300 -10.001767 -10.001767 0.036527303 0.66872694 -0.30662997 -0.25251506 -10.001767 0 612400 -10.001769 -10.001769 -0.094548074 -0.08008411 -0.24490622 0.041346107 -10.001769 0 612500 -10.00177 -10.00177 -0.030121077 -0.0048418156 -0.077456547 -0.0080648692 -10.00177 0 612600 -10.00177 -10.00177 0.015237753 -0.01674127 0.012529321 0.049925207 -10.00177 0 612700 -10.00177 -10.00177 0.0067731968 0.0084035745 0.015405184 -0.0034891681 -10.00177 0 612794 -10.00177 -10.00177 7.0194987e-06 -0.00014210594 0.00037762902 -0.00021446459 -10.00177 0 Loop time of 4.08164 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0010257055 -10.0017697413 -10.0017697413 Force two-norm initial, final = 0.0972259 1.27403e-06 Force max component initial, final = 0.0950432 9.90581e-07 Final line search alpha, max atom move = 1 9.90581e-07 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9233 | 3.9233 | 3.9233 | 0.0 | 96.12 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 0.68 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 0.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.03 Other | | 0.09315 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 612794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612794 -10.007971 -10.007971 -11.841766 -0.49081972 0.28144012 -35.315918 -10.007971 0 612800 -10.008451 -10.008451 -5.5083435 -6.6861495 -7.8844991 -1.9543821 -10.008451 0 612900 -10.008684 -10.008684 -0.33177676 -0.3211378 -0.12792284 -0.54626964 -10.008684 0 613000 -10.008687 -10.008687 0.026359395 -0.01552199 0.041560514 0.053039662 -10.008687 0 613100 -10.008687 -10.008687 0.026649921 0.055630451 0.018582079 0.0057372343 -10.008687 0 613200 -10.008687 -10.008687 0.001433895 0.0021073778 -0.00061864063 0.0028129478 -10.008687 0 613300 -10.008687 -10.008687 0.00016434555 0.0015356313 0.00043642596 -0.0014790207 -10.008687 0 613400 -10.008687 -10.008687 -0.00040274773 -0.00044487472 -0.00058275929 -0.00018060918 -10.008687 0 613500 -10.008687 -10.008687 -2.4798525e-08 7.7294143e-07 -8.2098859e-07 -2.6348423e-08 -10.008687 0 Loop time of 4.6883 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 = -10.0079710392 -10.008687127 -10.008687127 Force two-norm initial, final = 0.0948293 8.05373e-08 Force max component initial, final = 0.0926339 1.45135e-08 Final line search alpha, max atom move = 0.5 7.25675e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5189 | 4.5189 | 4.5189 | 0.0 | 96.39 Neigh | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.47 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 0.85 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.03 Other | | 0.106 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 613500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613500 -10.014317 -10.014317 -10.850872 -1.9814136 0.88937811 -31.460579 -10.014317 0 613600 -10.014881 -10.014881 -0.090717474 0.21162482 -0.16824882 -0.31552842 -10.014881 0 613700 -10.014882 -10.014882 -0.17129323 -0.24857117 -0.12779462 -0.13751391 -10.014882 0 613800 -10.014882 -10.014882 -0.043933398 0.02465221 -0.058072815 -0.098379588 -10.014882 0 613900 -10.014882 -10.014882 -0.0037876647 0.064449026 -0.014103688 -0.061708333 -10.014882 0 614000 -10.014882 -10.014882 -0.0059230341 0.044269805 -0.045441805 -0.016597102 -10.014882 0 614100 -10.014882 -10.014882 -0.0030534537 0.028969988 -0.03324557 -0.0048847794 -10.014882 0 614200 -10.014882 -10.014882 -0.00098202423 0.019757861 -0.024582235 0.0018783013 -10.014882 0 614300 -10.014882 -10.014882 0.0015394852 0.0044024337 0.0039984544 -0.0037824324 -10.014882 0 614400 -10.014882 -10.014882 0.0016916145 -0.00015998463 0.00347667 0.0017581581 -10.014882 0 614484 -10.014882 -10.014882 -0.00062200605 -0.0011424122 -6.8387801e-05 -0.00065521814 -10.014882 0 Loop time of 6.53622 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0143168518 -10.0148820558 -10.0148820558 Force two-norm initial, final = 0.0846463 3.48519e-06 Force max component initial, final = 0.0824794 2.99343e-06 Final line search alpha, max atom move = 1 2.99343e-06 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2989 | 6.2989 | 6.2989 | 0.0 | 96.37 Neigh | 0.032856 | 0.032856 | 0.032856 | 0.0 | 0.50 Comm | 0.055799 | 0.055799 | 0.055799 | 0.0 | 0.85 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.03 Other | | 0.1465 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 614484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614484 -10.019144 -10.019144 -8.2430928 -3.4953078 1.9503192 -23.18429 -10.019144 0 614500 -10.019404 -10.019404 -1.6183975 -1.1678259 -2.9073359 -0.78003064 -10.019404 0 614600 -10.019446 -10.019446 0.59245912 0.94453821 0.71055478 0.12228436 -10.019446 0 614700 -10.019449 -10.019449 -0.25940377 -0.37847293 -0.37064633 -0.029092054 -10.019449 0 614800 -10.01945 -10.01945 0.040512916 0.016209793 0.16654207 -0.061213113 -10.01945 0 614900 -10.01945 -10.01945 -0.00088977947 0.0039631225 -0.001247792 -0.005384669 -10.01945 0 615000 -10.01945 -10.01945 0.0042343409 0.0073355756 -0.00076049252 0.0061279397 -10.01945 0 615100 -10.01945 -10.01945 0.00011443311 3.5640665e-05 0.00015654956 0.00015110909 -10.01945 0 615190 -10.01945 -10.01945 -1.8720023e-08 -1.9303546e-07 6.7573181e-09 1.3011807e-07 -10.01945 0 Loop time of 4.73226 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 = -10.0191439073 -10.0194500274 -10.0194500274 Force two-norm initial, final = 0.0631319 7.02436e-08 Force max component initial, final = 0.060755 1.32939e-08 Final line search alpha, max atom move = 0.5 6.64695e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5625 | 4.5625 | 4.5625 | 0.0 | 96.41 Neigh | 0.020126 | 0.020126 | 0.020126 | 0.0 | 0.43 Comm | 0.040744 | 0.040744 | 0.040744 | 0.0 | 0.86 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.03 Other | | 0.1074 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615190 -10.021543 -10.021543 -4.0996998 -4.8432517 3.6264008 -11.082248 -10.021543 0 615200 -10.02159 -10.02159 -0.0071278975 -5.344423 2.7416283 2.581411 -10.02159 0 615300 -10.02161 -10.02161 -0.24354576 0.26495593 -0.30589244 -0.68970076 -10.02161 0 615400 -10.021611 -10.021611 -0.115906 -0.12936801 -0.095859332 -0.12249065 -10.021611 0 615500 -10.021611 -10.021611 0.066886728 0.055703176 0.08828246 0.056674549 -10.021611 0 615600 -10.021611 -10.021611 -0.0018730674 -0.00060853879 -0.0011631346 -0.003847529 -10.021611 0 615700 -10.021611 -10.021611 -4.2296133e-05 5.6709068e-05 5.4553951e-05 -0.00023815142 -10.021611 0 615800 -10.021611 -10.021611 2.1062578e-05 5.1770226e-05 5.2330519e-05 -4.0913012e-05 -10.021611 0 615857 -10.021611 -10.021611 -9.985901e-07 -1.0105582e-06 -1.4484497e-06 -5.3676241e-07 -10.021611 0 Loop time of 4.42305 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0215432249 -10.0216113199 -10.0216113199 Force two-norm initial, final = 0.0337193 4.87797e-09 Force max component initial, final = 0.0290321 3.79356e-09 Final line search alpha, max atom move = 1 3.79356e-09 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2757 | 4.2757 | 4.2757 | 0.0 | 96.67 Neigh | 0.0077727 | 0.0077727 | 0.0077727 | 0.0 | 0.18 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.03 Other | | 0.1007 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 615857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615857 -10.021126 -10.021126 0.78909786 -5.6720927 5.2315443 2.807842 -10.021126 0 615900 -10.021132 -10.021132 -0.20878234 -0.35370027 -0.32539603 0.052749288 -10.021132 0 616000 -10.021132 -10.021132 0.036180294 0.0025882786 0.031472931 0.074479672 -10.021132 0 616100 -10.021132 -10.021132 0.011081825 0.012628264 0.020036942 0.00058027041 -10.021132 0 616200 -10.021132 -10.021132 -0.0018702278 0.0003518141 0.0014985159 -0.0074610134 -10.021132 0 616300 -10.021132 -10.021132 0.0032855649 0.0043240303 0.0038498772 0.001682787 -10.021132 0 616400 -10.021132 -10.021132 -0.0014705585 -0.00055995634 -0.0010183418 -0.0028333773 -10.021132 0 616418 -10.021132 -10.021132 -0.00031871921 -0.00055558825 -0.00052902169 0.0001284523 -10.021132 0 Loop time of 3.69636 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0211260142 -10.0211322029 -10.0211322029 Force two-norm initial, final = 0.0215715 2.0594e-06 Force max component initial, final = 0.0148569 1.45551e-06 Final line search alpha, max atom move = 1 1.45551e-06 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5822 | 3.5822 | 3.5822 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Other | | 0.08286 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616418 -10.018373 -10.018373 5.1672701 -6.0784418 6.3198749 15.260377 -10.018373 0 616500 -10.018489 -10.018489 0.039541703 0.025918573 0.039098445 0.053608091 -10.018489 0 616600 -10.018489 -10.018489 0.064413203 0.067963447 0.11339723 0.011878932 -10.018489 0 616700 -10.018489 -10.018489 0.01352909 0.019454605 0.0012103681 0.019922298 -10.018489 0 616800 -10.018489 -10.018489 -0.0037430732 0.00088821554 -0.0077586926 -0.0043587426 -10.018489 0 616900 -10.018489 -10.018489 -0.001136026 -0.0025589294 -0.0020526063 0.0012034579 -10.018489 0 617000 -10.018489 -10.018489 0.00075521072 0.0011555451 0.00026513557 0.00084495153 -10.018489 0 617100 -10.018489 -10.018489 9.9391251e-05 0.00029052094 8.7837865e-05 -8.0185049e-05 -10.018489 0 617124 -10.018489 -10.018489 -2.8565689e-08 4.349878e-07 1.1852181e-07 -6.3920668e-07 -10.018489 0 Loop time of 4.69483 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 = -10.0183732102 -10.0184894221 -10.0184894221 Force two-norm initial, final = 0.0469517 6.12275e-08 Force max component initial, final = 0.0399727 1.22114e-08 Final line search alpha, max atom move = 0.5 6.10572e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5423 | 4.5423 | 4.5423 | 0.0 | 96.75 Neigh | 0.0070789 | 0.0070789 | 0.0070789 | 0.0 | 0.15 Comm | 0.038309 | 0.038309 | 0.038309 | 0.0 | 0.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.02 Other | | 0.1058 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 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 : 617124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617124 -10.014263 -10.014263 7.7255618 -6.228692 6.6013623 22.804015 -10.014263 0 617200 -10.014513 -10.014513 0.023400043 -0.27569499 -0.72650556 1.0724007 -10.014513 0 617300 -10.014518 -10.014518 0.13238228 0.37353963 -0.2989306 0.32253782 -10.014518 0 617400 -10.014518 -10.014518 -0.12206851 -0.045656467 -0.22046707 -0.10008198 -10.014518 0 617500 -10.014519 -10.014519 -0.0064147659 -0.00087853385 -0.0033260023 -0.015039762 -10.014519 0 617600 -10.014519 -10.014519 -0.040918298 -0.037989856 -0.036609634 -0.048155403 -10.014519 0 617700 -10.014519 -10.014519 -0.0077075873 -0.011292562 -0.0081055059 -0.0037246944 -10.014519 0 617800 -10.014519 -10.014519 -0.00036576466 -0.00068088505 -0.00031697087 -9.9438072e-05 -10.014519 0 617900 -10.014519 -10.014519 -7.3046907e-05 -0.00012730918 -4.6781628e-05 -4.5049919e-05 -10.014519 0 617955 -10.014519 -10.014519 1.1366477e-05 2.4784091e-05 -5.3622326e-05 6.2937667e-05 -10.014519 0 Loop time of 5.4503 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 = -10.0142631248 -10.0145186358 -10.0145186358 Force two-norm initial, final = 0.0657126 2.2655e-07 Force max component initial, final = 0.0597428 1.64875e-07 Final line search alpha, max atom move = 1 1.64875e-07 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.265 | 5.265 | 5.265 | 0.0 | 96.60 Neigh | 0.013759 | 0.013759 | 0.013759 | 0.0 | 0.25 Comm | 0.045877 | 0.045877 | 0.045877 | 0.0 | 0.84 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.03 Other | | 0.124 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 617955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617955 -10.009718 -10.009718 9.2030848 -5.4177562 6.3147989 26.712212 -10.009718 0 618000 -10.010031 -10.010031 -0.2825966 -0.39175062 -0.1836013 -0.27243789 -10.010031 0 618100 -10.010047 -10.010047 -0.10539077 -0.514155 -0.30561447 0.50359717 -10.010047 0 618200 -10.010049 -10.010049 -0.12785481 -0.037530987 -0.26089836 -0.085135102 -10.010049 0 618300 -10.010049 -10.010049 -0.070626204 -0.088047769 -0.024787992 -0.09904285 -10.010049 0 618400 -10.010049 -10.010049 -0.034982503 -0.0093089753 -0.057761412 -0.037877123 -10.010049 0 618500 -10.010049 -10.010049 0.034649163 0.016766995 0.054629605 0.03255089 -10.010049 0 618600 -10.010049 -10.010049 -0.016736034 -0.0066330107 -0.031412096 -0.012162995 -10.010049 0 618700 -10.010049 -10.010049 0.00021976196 0.0012457428 -0.00064029003 5.3833105e-05 -10.010049 0 618800 -10.010049 -10.010049 8.8033132e-05 -0.00016045805 0.00025782972 0.00016672773 -10.010049 0 618840 -10.010049 -10.010049 -0.00023691525 -0.0001072894 -0.00023831202 -0.00036514434 -10.010049 0 Loop time of 5.96422 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 = -10.0097181581 -10.0100487391 -10.0100487391 Force two-norm initial, final = 0.0749317 1.18166e-06 Force max component initial, final = 0.0700004 9.56815e-07 Final line search alpha, max atom move = 1 9.56815e-07 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7593 | 5.7593 | 5.7593 | 0.0 | 96.56 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 0.28 Comm | 0.050303 | 0.050303 | 0.050303 | 0.0 | 0.84 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.03 Other | | 0.136 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 618840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618840 -10.005352 -10.005352 8.9790295 -4.8105037 5.5832835 26.164309 -10.005352 0 618900 -10.005662 -10.005662 0.016427041 0.60088223 0.23344184 -0.78504294 -10.005662 0 619000 -10.00567 -10.00567 -0.0011902031 0.0080573349 0.070859096 -0.08248704 -10.00567 0 619100 -10.00567 -10.00567 0.0009072317 0.00071064534 -0.0097687441 0.011779794 -10.00567 0 619200 -10.00567 -10.00567 -2.4946467e-05 -2.2081135e-05 -2.2708631e-05 -3.0049636e-05 -10.00567 0 619201 -10.00567 -10.00567 -2.4946467e-05 -2.2081135e-05 -2.2708631e-05 -3.0049636e-05 -10.00567 0 Loop time of 2.36677 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0053521404 -10.0056697844 -10.0056697844 Force two-norm initial, final = 0.0728551 3.90868e-07 Force max component initial, final = 0.0685864 9.33557e-08 Final line search alpha, max atom move = 0.5 4.66778e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2751 | 2.2751 | 2.2751 | 0.0 | 96.13 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 0.64 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.90 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.03 Other | | 0.0544 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 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 : 619201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619201 -10.001498 -10.001498 8.129018 -3.9368508 4.7078892 23.616016 -10.001498 0 619300 -10.001752 -10.001752 -0.16998666 -0.13199161 0.11822992 -0.49619829 -10.001752 0 619400 -10.001754 -10.001754 -0.050039573 -0.19980208 -0.061528443 0.1112118 -10.001754 0 619500 -10.001755 -10.001755 0.27674468 0.27144988 0.3640646 0.19471955 -10.001755 0 619600 -10.001755 -10.001755 -0.035304704 -0.020191431 -0.056598891 -0.029123789 -10.001755 0 619700 -10.001755 -10.001755 -0.0064699878 -0.0096170492 0.0087363575 -0.018529272 -10.001755 0 619800 -10.001755 -10.001755 0.00016477298 -0.00039432288 0.00043647629 0.00045216553 -10.001755 0 619884 -10.001755 -10.001755 2.7525466e-05 8.4671585e-05 -5.2925495e-05 5.0830309e-05 -10.001755 0 Loop time of 4.40409 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 = -10.0014982286 -10.0017550285 -10.0017550285 Force two-norm initial, final = 0.0654047 3.35504e-07 Force max component initial, final = 0.0619262 2.22111e-07 Final line search alpha, max atom move = 1 2.22111e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2495 | 4.2495 | 4.2495 | 0.0 | 96.49 Neigh | 0.016951 | 0.016951 | 0.016951 | 0.0 | 0.38 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 0.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.03 Other | | 0.09879 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 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 : 619884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619884 -9.9983333 -9.9983333 6.7817249 -3.1765035 3.7780724 19.743606 -9.9983333 0 619900 -9.9984852 -9.9984852 -0.16971259 1.730996 -1.6260148 -0.61411895 -9.9984852 0 620000 -9.9985117 -9.9985117 0.12364585 0.2694538 0.36064928 -0.25916555 -9.9985117 0 620100 -9.9985118 -9.9985118 -0.048836709 -0.066771154 -0.037185945 -0.042553029 -9.9985118 0 620200 -9.9985119 -9.9985119 0.0020880847 0.0026484474 0.0017904209 0.0018253858 -9.9985119 0 620202 -9.9985119 -9.9985119 -0.00067569938 -0.00098476446 -0.00019831421 -0.00084401947 -9.9985119 0 Loop time of 2.07666 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99833328116 -9.99851185836 -9.99851185836 Force two-norm initial, final = 0.0545423 3.86714e-06 Force max component initial, final = 0.0517873 2.58383e-06 Final line search alpha, max atom move = 1 2.58383e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9995 | 1.9995 | 1.9995 | 0.0 | 96.28 Neigh | 0.011889 | 0.011889 | 0.011889 | 0.0 | 0.57 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.85 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.03 Other | | 0.04689 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 620202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620202 -9.9959352 -9.9959352 5.1420121 -2.3463759 2.7999149 14.972497 -9.9959352 0 620300 -9.9960392 -9.9960392 -0.01072447 -0.049214237 0.026063049 -0.009022221 -9.9960392 0 620400 -9.9960393 -9.9960393 0.0079820054 0.041253573 0.0091185764 -0.026426133 -9.9960393 0 620500 -9.9960393 -9.9960393 -0.0040346892 -0.0052324036 -0.0091991569 0.0023274928 -9.9960393 0 620600 -9.9960393 -9.9960393 0.00064816759 0.000845675 0.00058272871 0.00051609906 -9.9960393 0 620700 -9.9960393 -9.9960393 -3.4424531e-05 -4.8493157e-05 2.7441132e-05 -8.2221569e-05 -9.9960393 0 620800 -9.9960393 -9.9960393 -2.9426509e-07 -6.3014035e-07 -9.5932929e-07 7.0667437e-07 -9.9960393 0 620900 -9.9960393 -9.9960393 4.6265301e-08 2.3221286e-08 5.6540188e-08 5.9034428e-08 -9.9960393 0 620908 -9.9960393 -9.9960393 3.1555625e-11 1.8181999e-11 8.3951931e-11 -7.4670544e-12 -9.9960393 0 Loop time of 4.64311 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 = -9.99593515817 -9.99603927389 -9.99603927389 Force two-norm initial, final = 0.0413124 6.47903e-12 Force max component initial, final = 0.0392827 1.24349e-12 Final line search alpha, max atom move = 0.5 6.21747e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4859 | 4.4859 | 4.4859 | 0.0 | 96.61 Neigh | 0.011585 | 0.011585 | 0.011585 | 0.0 | 0.25 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 0.85 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.03 Other | | 0.1048 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 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 : 620908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620908 -9.9943364 -9.9943364 3.444677 -1.4449381 1.7807574 9.9982119 -9.9943364 0 621000 -9.9943832 -9.9943832 -0.011478493 -0.0092727126 0.0034637934 -0.02862656 -9.9943832 0 621100 -9.9943833 -9.9943833 0.0008360869 0.0025907674 0.0054777018 -0.0055602085 -9.9943833 0 621200 -9.9943833 -9.9943833 0.0028347481 0.0025265471 0.0013467246 0.0046309728 -9.9943833 0 621300 -9.9943833 -9.9943833 0.00060602692 0.00083137913 0.0006950116 0.00029169003 -9.9943833 0 621400 -9.9943833 -9.9943833 -4.7033554e-06 -3.2629198e-06 -4.0370784e-06 -6.810068e-06 -9.9943833 0 621500 -9.9943833 -9.9943833 -5.8906182e-07 -3.548129e-06 -3.0570041e-07 2.0866439e-06 -9.9943833 0 621600 -9.9943833 -9.9943833 1.5780349e-07 8.9859174e-08 1.9337303e-07 1.9017827e-07 -9.9943833 0 621681 -9.9943833 -9.9943833 -4.4381781e-10 9.2566035e-10 -1.1936656e-10 -2.1377472e-09 -9.9943833 0 Loop time of 5.0983 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 = -9.99433636705 -9.99438327226 -9.99438327226 Force two-norm initial, final = 0.0274991 7.08604e-12 Force max component initial, final = 0.0262371 5.6098e-12 Final line search alpha, max atom move = 1 5.6098e-12 Iterations, force evaluations = 773 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9302 | 4.9302 | 4.9302 | 0.0 | 96.70 Neigh | 0.007535 | 0.007535 | 0.007535 | 0.0 | 0.15 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 0.84 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.03 Other | | 0.1162 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 621681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621681 -9.9935538 -9.9935538 1.5310827 -1.0269928 0.74840789 4.8718331 -9.9935538 0 621700 -9.9935639 -9.9935639 -0.11113363 -0.043061142 -0.15132084 -0.13901891 -9.9935639 0 621800 -9.993565 -9.993565 0.054036833 0.033560618 -0.00029031637 0.1288402 -9.993565 0 621900 -9.9935651 -9.9935651 0.023713482 0.01932961 0.04786572 0.003945115 -9.9935651 0 622000 -9.9935651 -9.9935651 0.046422109 0.039835808 0.015755709 0.08367481 -9.9935651 0 622100 -9.9935651 -9.9935651 -0.0027945603 -0.0064015008 0.004451655 -0.0064338351 -9.9935651 0 622200 -9.9935651 -9.9935651 0.010500468 0.0053349277 0.015466159 0.010700316 -9.9935651 0 622300 -9.9935651 -9.9935651 -0.00047931946 -0.0015403803 6.7570791e-06 9.5664836e-05 -9.9935651 0 622321 -9.9935651 -9.9935651 -0.00074668848 -0.00052164908 -0.0012288349 -0.00048958147 -9.9935651 0 Loop time of 4.1945 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99355375711 -9.9935651023 -9.9935651023 Force two-norm initial, final = 0.0134947 4.02909e-06 Force max component initial, final = 0.0127863 3.22531e-06 Final line search alpha, max atom move = 1 3.22531e-06 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0597 | 4.0597 | 4.0597 | 0.0 | 96.79 Neigh | 0.0037355 | 0.0037355 | 0.0037355 | 0.0 | 0.09 Comm | 0.034679 | 0.034679 | 0.034679 | 0.0 | 0.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.03 Other | | 0.09508 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 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 : 622321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622321 -9.9935926 -9.9935926 -0.0086144609 0.035773817 0.080918319 -0.14253552 -9.9935926 0 622400 -9.9935926 -9.9935926 0.0058263996 0.00055122704 0.0055235519 0.01140442 -9.9935926 0 622500 -9.9935926 -9.9935926 0.002804688 0.00035228063 0.0053706567 0.0026911267 -9.9935926 0 622600 -9.9935926 -9.9935926 0.00060720411 0.00061954943 0.00082185226 0.00038021063 -9.9935926 0 622700 -9.9935926 -9.9935926 -0.00045032288 -0.00043223484 -0.00028560388 -0.00063312991 -9.9935926 0 622800 -9.9935926 -9.9935926 7.5482133e-07 3.7995691e-06 -2.9331714e-07 -1.241788e-06 -9.9935926 0 622900 -9.9935926 -9.9935926 5.1460038e-07 2.7789209e-07 -6.3835565e-08 1.3297446e-06 -9.9935926 0 623000 -9.9935926 -9.9935926 -1.1879136e-07 -1.4978853e-07 -6.6235914e-08 -1.4034963e-07 -9.9935926 0 623027 -9.9935926 -9.9935926 -2.8960186e-11 -6.5107986e-10 5.117268e-10 5.2472497e-11 -9.9935926 0 Loop time of 4.66895 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 = -9.9935925857 -9.99359259135 -9.99359259135 Force two-norm initial, final = 0.00044456 1.09598e-11 Force max component initial, final = 0.000374114 2.28947e-12 Final line search alpha, max atom move = 0.5 1.14474e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5221 | 4.5221 | 4.5221 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.03 Other | | 0.1067 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 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 : 623027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623027 -9.994453 -9.994453 -1.6004907 1.0462503 -0.77088587 -5.0768364 -9.994453 0 623100 -9.9944651 -9.9944651 0.020183325 0.065283376 0.027627039 -0.032360441 -9.9944651 0 623200 -9.9944652 -9.9944652 0.0013793525 0.0063897993 -0.00034197363 -0.0019097683 -9.9944652 0 623300 -9.9944652 -9.9944652 0.0014670332 0.0045945845 -0.0018563156 0.0016628306 -9.9944652 0 623400 -9.9944652 -9.9944652 -0.00015369062 0.00013886412 0.00017001387 -0.00076994984 -9.9944652 0 623500 -9.9944652 -9.9944652 -0.00010212455 -5.9659258e-05 -7.4446753e-05 -0.00017226763 -9.9944652 0 623600 -9.9944652 -9.9944652 -0.00011161116 -0.00013306784 -0.00013357768 -6.818797e-05 -9.9944652 0 623700 -9.9944652 -9.9944652 -2.398374e-05 -5.6228898e-05 -4.6578895e-05 3.0856572e-05 -9.9944652 0 623730 -9.9944652 -9.9944652 -1.0999548e-06 -3.1784822e-06 -3.1958514e-06 3.0744692e-06 -9.9944652 0 Loop time of 4.645 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 = -9.99445298217 -9.99446524578 -9.99446524578 Force two-norm initial, final = 0.0140323 3.48287e-08 Force max component initial, final = 0.0133252 8.38765e-09 Final line search alpha, max atom move = 1 8.38765e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4951 | 4.4951 | 4.4951 | 0.0 | 96.77 Neigh | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.05 Comm | 0.039177 | 0.039177 | 0.039177 | 0.0 | 0.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.04 Other | | 0.1064 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 623730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623730 -9.9961294 -9.9961294 -3.3874049 1.4120112 -1.747355 -9.8268709 -9.9961294 0 623800 -9.9961766 -9.9961766 0.013093663 0.044525814 0.068090776 -0.073335601 -9.9961766 0 623900 -9.9961769 -9.9961769 0.014463402 0.010065567 0.005590923 0.027733716 -9.9961769 0 624000 -9.9961769 -9.9961769 -0.0078023916 -0.015128769 -0.010799305 0.0025208993 -9.9961769 0 624100 -9.9961769 -9.9961769 -0.0036122745 -0.0032625951 -0.0038812518 -0.0036929768 -9.9961769 0 624108 -9.9961769 -9.9961769 1.9807973e-05 0.00016436104 7.8398032e-05 -0.00018333515 -9.9961769 0 Loop time of 2.5148 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99612939046 -9.99617691602 -9.99617691602 Force two-norm initial, final = 0.0270088 1.22943e-06 Force max component initial, final = 0.0257909 4.81172e-07 Final line search alpha, max atom move = 0.5 2.40586e-07 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4297 | 2.4297 | 2.4297 | 0.0 | 96.61 Neigh | 0.0061784 | 0.0061784 | 0.0061784 | 0.0 | 0.25 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.03 Other | | 0.05712 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 624108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624108 -9.9986004 -9.9986004 -4.7851125 2.243841 -2.5316355 -14.067543 -9.9986004 0 624200 -9.9987011 -9.9987011 0.033458415 0.031104513 -0.010895455 0.080166187 -9.9987011 0 624300 -9.9987017 -9.9987017 -0.087164585 -0.077627093 -0.054111763 -0.1297549 -9.9987017 0 624400 -9.9987017 -9.9987017 0.011502411 0.013053962 0.01056836 0.010884913 -9.9987017 0 624500 -9.9987017 -9.9987017 -0.00022697175 2.9307943e-05 2.6604707e-05 -0.00073682791 -9.9987017 0 624600 -9.9987017 -9.9987017 -0.00011604715 -0.00042263049 3.7694805e-05 3.6794236e-05 -9.9987017 0 624700 -9.9987017 -9.9987017 1.9081223e-06 3.6315283e-06 -2.0356084e-06 4.128447e-06 -9.9987017 0 624800 -9.9987017 -9.9987017 2.7796288e-07 1.6638829e-07 7.1100896e-07 -4.3508613e-08 -9.9987017 0 624814 -9.9987017 -9.9987017 2.4508155e-10 8.6596425e-11 1.1716149e-09 -5.2296664e-10 -9.9987017 0 Loop time of 4.68594 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 = -9.99860037756 -9.99870171842 -9.99870171842 Force two-norm initial, final = 0.0387842 8.35379e-11 Force max component initial, final = 0.0369155 1.56054e-11 Final line search alpha, max atom move = 0.5 7.80268e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5261 | 4.5261 | 4.5261 | 0.0 | 96.59 Neigh | 0.011311 | 0.011311 | 0.011311 | 0.0 | 0.24 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.03 Other | | 0.1071 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 624814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624814 -10.001825 -10.001825 -6.1974753 2.8216153 -3.3880403 -18.026001 -10.001825 0 624900 -10.001991 -10.001991 -0.056488047 0.30572571 -0.19731657 -0.27787328 -10.001991 0 625000 -10.001995 -10.001995 -0.041136836 -0.065089945 0.02269399 -0.081014554 -10.001995 0 625100 -10.001995 -10.001995 -0.031312825 -0.020941794 -0.10758575 0.034589066 -10.001995 0 625200 -10.001995 -10.001995 0.00097746851 0.0053526112 0.0049665406 -0.0073867463 -10.001995 0 625300 -10.001995 -10.001995 -0.0015568229 -0.002151189 -0.002578508 5.9228429e-05 -10.001995 0 625400 -10.001995 -10.001995 -0.0010474843 -0.0007720182 -0.0007159089 -0.0016545258 -10.001995 0 625500 -10.001995 -10.001995 0.00030484514 0.00064244333 0.00089533705 -0.00062324497 -10.001995 0 625600 -10.001995 -10.001995 0.00033899494 0.00026450904 0.00017281332 0.00057966246 -10.001995 0 625700 -10.001995 -10.001995 1.0696978e-05 4.3435956e-05 4.9400253e-05 -6.0745274e-05 -10.001995 0 625738 -10.001995 -10.001995 -4.4789559e-06 -5.0155342e-06 -4.1816445e-06 -4.2396889e-06 -10.001995 0 Loop time of 6.19528 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 = -10.0018251679 -10.0019948665 -10.0019948665 Force two-norm initial, final = 0.0497415 2.24911e-08 Force max component initial, final = 0.0472937 1.31549e-08 Final line search alpha, max atom move = 1 1.31549e-08 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9862 | 5.9862 | 5.9862 | 0.0 | 96.62 Neigh | 0.014094 | 0.014094 | 0.014094 | 0.0 | 0.23 Comm | 0.051486 | 0.051486 | 0.051486 | 0.0 | 0.83 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.03 Other | | 0.1417 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625738 -10.005708 -10.005708 -7.2348903 3.5961098 -4.1408842 -21.159897 -10.005708 0 625800 -10.005943 -10.005943 -0.027714635 0.30993342 -0.13591842 -0.2571589 -10.005943 0 625900 -10.005946 -10.005946 -0.22700125 -0.12497421 -0.13089181 -0.42513773 -10.005946 0 626000 -10.005947 -10.005947 0.2824805 0.60759406 0.15127107 0.088576375 -10.005947 0 626100 -10.005947 -10.005947 -0.026017091 -0.012085324 -0.036129282 -0.029836666 -10.005947 0 626200 -10.005947 -10.005947 -0.00023685685 0.00048297163 -0.0024031506 0.0012096085 -10.005947 0 626300 -10.005947 -10.005947 -4.8061722e-05 -0.00015646898 -1.3460466e-05 2.5744276e-05 -10.005947 0 626400 -10.005947 -10.005947 -4.3137227e-06 -3.6787089e-06 -6.7792224e-06 -2.4832367e-06 -10.005947 0 626444 -10.005947 -10.005947 -8.0309051e-10 -4.600511e-09 4.7732854e-09 -2.5820459e-09 -10.005947 0 Loop time of 4.6961 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 = -10.0057078006 -10.0059473664 -10.0059473664 Force two-norm initial, final = 0.0585907 4.07615e-09 Force max component initial, final = 0.0555017 9.69036e-10 Final line search alpha, max atom move = 0.5 4.84518e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5224 | 4.5224 | 4.5224 | 0.0 | 96.30 Neigh | 0.023239 | 0.023239 | 0.023239 | 0.0 | 0.49 Comm | 0.041134 | 0.041134 | 0.041134 | 0.0 | 0.88 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.03 Other | | 0.1078 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 626444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626444 -10.010059 -10.010059 -7.9313307 4.1964662 -4.8575192 -23.132939 -10.010059 0 626500 -10.01034 -10.01034 0.043179367 -0.050547523 -0.039257963 0.21934359 -10.01034 0 626600 -10.010347 -10.010347 0.057997345 -0.037136592 0.018507401 0.19262122 -10.010347 0 626700 -10.010352 -10.010352 -0.22581174 -0.13681192 -0.48767772 -0.052945585 -10.010352 0 626800 -10.010352 -10.010352 0.019311875 0.019159561 0.018913057 0.019863006 -10.010352 0 626900 -10.010352 -10.010352 0.012214678 0.0089256758 0.01172775 0.015990608 -10.010352 0 627000 -10.010352 -10.010352 -2.5510411e-05 -2.7023615e-05 -2.7774262e-05 -2.1733356e-05 -10.010352 0 627045 -10.010352 -10.010352 2.0688846e-05 -4.1450554e-05 -9.4821273e-06 0.00011299922 -10.010352 0 Loop time of 3.93036 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0100593226 -10.0103517137 -10.0103517137 Force two-norm initial, final = 0.0643406 3.17693e-07 Force max component initial, final = 0.060659 2.9632e-07 Final line search alpha, max atom move = 1 2.9632e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.773 | 3.773 | 3.773 | 0.0 | 96.00 Neigh | 0.031567 | 0.031567 | 0.031567 | 0.0 | 0.80 Comm | 0.034853 | 0.034853 | 0.034853 | 0.0 | 0.89 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.03 Other | | 0.08965 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 627045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627045 -10.014528 -10.014528 -8.0586634 4.695694 -5.5456549 -23.326029 -10.014528 0 627100 -10.014816 -10.014816 0.019963462 -0.29922213 -0.0782405 0.43735302 -10.014816 0 627200 -10.014827 -10.014827 0.13759189 -0.38883091 0.53425971 0.26734687 -10.014827 0 627300 -10.014829 -10.014829 -0.17037196 -0.42909754 0.21799151 -0.30000984 -10.014829 0 627400 -10.01483 -10.01483 -0.10082525 -0.02393469 -0.16281046 -0.1157306 -10.01483 0 627500 -10.01483 -10.01483 0.011686872 0.0090686434 0.0129923 0.012999674 -10.01483 0 627600 -10.01483 -10.01483 -0.00016878543 0.00041453576 0.00015805203 -0.0010789441 -10.01483 0 627700 -10.01483 -10.01483 -0.00025434888 -0.00036227847 -0.0002336496 -0.00016711857 -10.01483 0 627761 -10.01483 -10.01483 6.326348e-07 -2.2655238e-06 2.0848859e-07 3.9549396e-06 -10.01483 0 Loop time of 4.84525 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 = -10.0145278427 -10.0148300158 -10.0148300158 Force two-norm initial, final = 0.0654442 2.43912e-08 Force max component initial, final = 0.0611457 1.03679e-08 Final line search alpha, max atom move = 0.5 5.18396e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6712 | 4.6712 | 4.6712 | 0.0 | 96.41 Neigh | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.43 Comm | 0.041826 | 0.041826 | 0.041826 | 0.0 | 0.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.03 Other | | 0.1101 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 627761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627761 -10.018536 -10.018536 -6.9705463 5.2796666 -5.8416762 -20.349629 -10.018536 0 627800 -10.018756 -10.018756 -0.93296851 -2.2238072 -1.8913014 1.316203 -10.018756 0 627900 -10.018766 -10.018766 -0.038205855 0.59752785 -0.62572749 -0.086417928 -10.018766 0 628000 -10.018769 -10.018769 -0.16787324 -0.13155217 -0.017360088 -0.35470745 -10.018769 0 628100 -10.018769 -10.018769 0.057237866 -0.0051608031 0.082861791 0.094012611 -10.018769 0 628200 -10.018769 -10.018769 0.01478707 0.029367143 0.0083884542 0.006605614 -10.018769 0 628299 -10.018769 -10.018769 -0.00058321305 -0.00087904779 -0.001121006 0.00025041463 -10.018769 0 Loop time of 3.59541 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 = -10.0185361742 -10.0187690002 -10.0187690002 Force two-norm initial, final = 0.058408 3.85899e-06 Force max component initial, final = 0.0533263 2.93717e-06 Final line search alpha, max atom move = 1 2.93717e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4671 | 3.4671 | 3.4671 | 0.0 | 96.43 Neigh | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.41 Comm | 0.030978 | 0.030978 | 0.030978 | 0.0 | 0.86 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.08126 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 628299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628299 -10.021231 -10.021231 -4.5867462 5.5216641 -5.7876237 -13.494279 -10.021231 0 628300 -10.021237 -10.021237 2.5317392 5.2106093 1.3779039 1.0067045 -10.021237 0 628400 -10.021333 -10.021333 0.044228986 -0.078570541 -0.12836426 0.33962176 -10.021333 0 628500 -10.021336 -10.021336 0.045756062 0.031229278 0.10068687 0.0053520358 -10.021336 0 628600 -10.021336 -10.021336 -0.028033682 0.02462917 -0.056992648 -0.051737568 -10.021336 0 628700 -10.021336 -10.021336 0.017895545 0.016787305 0.021273774 0.015625555 -10.021336 0 628800 -10.021336 -10.021336 6.8105089e-05 -0.0012345821 -0.0002946022 0.0017334995 -10.021336 0 628900 -10.021336 -10.021336 -0.0040905887 -0.0074898272 -0.0017883264 -0.0029936126 -10.021336 0 629000 -10.021336 -10.021336 -0.0011578414 -0.0018905867 0.00012564757 -0.001708585 -10.021336 0 629100 -10.021336 -10.021336 0.00040396182 0.00011689875 0.00041466583 0.00068032088 -10.021336 0 629200 -10.021336 -10.021336 -4.0635859e-05 -8.6818476e-05 -1.7212904e-05 -1.7876197e-05 -10.021336 0 629300 -10.021336 -10.021336 1.9388135e-06 1.4602306e-06 2.5890624e-06 1.7671474e-06 -10.021336 0 629356 -10.021336 -10.021336 -9.3084492e-10 2.2439467e-08 1.9269894e-08 -4.4501896e-08 -10.021336 0 Loop time of 6.96557 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 = -10.0212308544 -10.0213357015 -10.0213357015 Force two-norm initial, final = 0.0418633 4.34813e-10 Force max component initial, final = 0.0353524 1.16593e-10 Final line search alpha, max atom move = 0.5 5.82963e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7325 | 6.7325 | 6.7325 | 0.0 | 96.65 Neigh | 0.011698 | 0.011698 | 0.011698 | 0.0 | 0.17 Comm | 0.059223 | 0.059223 | 0.059223 | 0.0 | 0.85 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.03 Other | | 0.1598 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629356 -10.021692 -10.021692 -0.57173447 5.5900774 -5.1184842 -2.1867966 -10.021692 0 629400 -10.021697 -10.021697 -0.0039735416 0.047161663 0.0010596734 -0.060141961 -10.021697 0 629500 -10.021697 -10.021697 0.0070294481 0.0020431872 0.011023113 0.0080220445 -10.021697 0 629600 -10.021697 -10.021697 -4.0033831e-05 0.0083036733 -0.012335389 0.0039116141 -10.021697 0 629700 -10.021697 -10.021697 -0.00017878747 -0.00027684829 -5.9299152e-05 -0.00020021498 -10.021697 0 629714 -10.021697 -10.021697 1.7286465e-07 2.4078283e-05 -3.118561e-05 7.625921e-06 -10.021697 0 Loop time of 2.34995 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0216923145 -10.0216969331 -10.0216969331 Force two-norm initial, final = 0.020704 3.74474e-07 Force max component initial, final = 0.0146423 8.32184e-08 Final line search alpha, max atom move = 0.5 4.16092e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2762 | 2.2762 | 2.2762 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Other | | 0.05352 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629714 -10.019333 -10.019333 4.6028287 5.1917338 -3.8679037 12.484656 -10.019333 0 629800 -10.019409 -10.019409 -0.57297018 -0.70651536 -0.63462966 -0.37776553 -10.019409 0 629900 -10.019411 -10.019411 0.1068303 0.10782123 -0.074161201 0.28683086 -10.019411 0 630000 -10.019411 -10.019411 -0.19783473 -0.11097492 -0.22379594 -0.25873333 -10.019411 0 630100 -10.019412 -10.019412 0.014438735 0.012580175 0.016167669 0.014568362 -10.019412 0 630200 -10.019412 -10.019412 0.004468743 0.0088417626 -0.0019725035 0.0065369699 -10.019412 0 630300 -10.019412 -10.019412 0.00015862294 3.9002221e-05 0.00034609302 9.0773571e-05 -10.019412 0 630400 -10.019412 -10.019412 1.7249363e-06 7.6724081e-06 2.1227898e-06 -4.6203889e-06 -10.019412 0 630420 -10.019412 -10.019412 -4.9715641e-09 -7.3810198e-08 8.8654633e-08 -2.9759127e-08 -10.019412 0 Loop time of 4.61674 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 = -10.019332928 -10.0194117403 -10.0194117403 Force two-norm initial, final = 0.0375608 1.19986e-08 Force max component initial, final = 0.032701 3.00046e-09 Final line search alpha, max atom move = 0.5 1.50023e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.465 | 4.465 | 4.465 | 0.0 | 96.71 Neigh | 0.0070024 | 0.0070024 | 0.0070024 | 0.0 | 0.15 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 0.84 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.03 Other | | 0.1045 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 630420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630420 -10.014391 -10.014391 9.6292767 4.0479138 -2.3436284 27.183545 -10.014391 0 630500 -10.014734 -10.014734 0.0025952422 0.10156557 0.43478118 -0.52856102 -10.014734 0 630600 -10.01474 -10.01474 -0.010019734 -0.0029457134 -0.019249386 -0.0078641008 -10.01474 0 630700 -10.01474 -10.01474 -0.0070093343 -0.058890994 0.025387034 0.012475957 -10.01474 0 630800 -10.01474 -10.01474 -0.0007764746 -0.00033112185 -0.00026085243 -0.0017374495 -10.01474 0 630900 -10.01474 -10.01474 0.00052264199 0.00072408658 0.00066699283 0.00017684656 -10.01474 0 631000 -10.01474 -10.01474 1.35711e-05 -3.9458972e-05 -3.121128e-05 0.00011138355 -10.01474 0 631100 -10.01474 -10.01474 -7.5129376e-05 -7.6346599e-05 -9.0476757e-05 -5.8564771e-05 -10.01474 0 631126 -10.01474 -10.01474 -2.4310083e-09 1.5794832e-07 -2.0408239e-07 3.8841049e-08 -10.01474 0 Loop time of 4.70605 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 = -10.014391334 -10.0147399545 -10.0147399545 Force two-norm initial, final = 0.0739869 1.05039e-08 Force max component initial, final = 0.0712127 2.18505e-09 Final line search alpha, max atom move = 0.5 1.09253e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5403 | 4.5403 | 4.5403 | 0.0 | 96.48 Neigh | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.45 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.81 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.1047 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 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 : 631126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631126 -10.007823 -10.007823 13.102132 2.490821 -1.0139356 37.82951 -10.007823 0 631200 -10.008469 -10.008469 1.2966071 -0.24869213 3.7530229 0.3854906 -10.008469 0 631300 -10.008476 -10.008476 0.050589481 0.12486655 0.016381916 0.010519976 -10.008476 0 631400 -10.008476 -10.008476 0.040169748 0.022064571 0.090746493 0.0076981797 -10.008476 0 631500 -10.008476 -10.008476 -0.0067850595 -0.0097430178 -0.0076529374 -0.0029592233 -10.008476 0 631600 -10.008476 -10.008476 0.0072401863 0.007892696 0.00021223409 0.013615629 -10.008476 0 631700 -10.008476 -10.008476 -0.00097223904 0.0033316452 -0.0015453494 -0.0047030129 -10.008476 0 631778 -10.008476 -10.008476 -0.00079956032 -0.0012542167 -0.00039195479 -0.00075250944 -10.008476 0 Loop time of 4.3426 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 = -10.0078230823 -10.0084760952 -10.0084760952 Force two-norm initial, final = 0.101825 4.14482e-06 Force max component initial, final = 0.099134 3.28852e-06 Final line search alpha, max atom move = 1 3.28852e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1827 | 4.1827 | 4.1827 | 0.0 | 96.32 Neigh | 0.022208 | 0.022208 | 0.022208 | 0.0 | 0.51 Comm | 0.037384 | 0.037384 | 0.037384 | 0.0 | 0.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.03 Other | | 0.09892 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 631778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631778 -10.000693 -10.000693 14.81944 0.842419 -0.1610612 43.776963 -10.000693 0 631800 -10.001434 -10.001434 -0.61474345 -0.39493545 -0.10111864 -1.3481763 -10.001434 0 631900 -10.001522 -10.001522 -0.78170815 -0.22059629 -0.96303395 -1.1614942 -10.001522 0 632000 -10.001526 -10.001526 -0.0057198244 -0.14898211 -0.18708616 0.3189088 -10.001526 0 632100 -10.001527 -10.001527 -0.16835831 -0.060718032 -0.22692511 -0.2174318 -10.001527 0 632200 -10.001529 -10.001529 -0.0049343078 -0.046192133 0.062530162 -0.031140952 -10.001529 0 632300 -10.001529 -10.001529 -0.00036903937 -0.0023361306 0.0013935531 -0.00016454055 -10.001529 0 632400 -10.001529 -10.001529 -3.7193503e-06 -0.00056066012 0.00028667942 0.00026282265 -10.001529 0 632484 -10.001529 -10.001529 3.9154787e-09 -8.2473983e-07 8.5670403e-07 -2.0217759e-08 -10.001529 0 Loop time of 4.74709 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 = -10.0006932631 -10.0015286679 -10.0015286679 Force two-norm initial, final = 0.117537 1.84416e-08 Force max component initial, final = 0.114771 4.47156e-09 Final line search alpha, max atom move = 0.5 2.23578e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5645 | 4.5645 | 4.5645 | 0.0 | 96.15 Neigh | 0.030719 | 0.030719 | 0.030719 | 0.0 | 0.65 Comm | 0.041606 | 0.041606 | 0.041606 | 0.0 | 0.88 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.03 Other | | 0.1086 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 632484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632484 -9.9937428 -9.9937428 14.852661 -0.74767311 0.47676002 44.828895 -9.9937428 0 632500 -9.9944748 -9.9944748 6.7738871 7.6257268 0.63265086 12.063284 -9.9944748 0 632600 -9.9945953 -9.9945953 -0.32381242 -0.50979503 -0.58329014 0.1216479 -9.9945953 0 632700 -9.9945972 -9.9945972 -0.28390779 -0.21888302 -0.26885176 -0.36398859 -9.9945972 0 632800 -9.9945986 -9.9945986 -0.020755351 -0.088589967 -0.17007972 0.19640363 -9.9945986 0 632900 -9.9946022 -9.9946022 0.25664581 0.034082741 0.40545039 0.33040431 -9.9946022 0 633000 -9.9946026 -9.9946026 0.0092229861 -0.089190344 0.15942111 -0.042561808 -9.9946026 0 633100 -9.9946027 -9.9946027 -0.046059791 -0.06529107 -0.0098956277 -0.062992674 -9.9946027 0 633200 -9.9946028 -9.9946028 -0.036737428 -0.015905157 -0.055328049 -0.038979078 -9.9946028 0 633300 -9.9946028 -9.9946028 -0.00080502769 -0.0022745146 3.7575224e-05 -0.00017814372 -9.9946028 0 633400 -9.9946028 -9.9946028 0.00021888182 -0.00076517 0.00089610515 0.0005257103 -9.9946028 0 633500 -9.9946028 -9.9946028 0.00038246987 0.00041993424 0.00032948901 0.00039798638 -9.9946028 0 633540 -9.9946028 -9.9946028 -1.0489326e-06 -1.4213828e-05 9.0401166e-07 1.0163019e-05 -9.9946028 0 Loop time of 7.0212 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.99374278228 -9.99460280291 -9.99460280291 Force two-norm initial, final = 0.12036 6.18889e-08 Force max component initial, final = 0.117589 3.73085e-08 Final line search alpha, max atom move = 0.5 1.86542e-08 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7697 | 6.7697 | 6.7697 | 0.0 | 96.42 Neigh | 0.027544 | 0.027544 | 0.027544 | 0.0 | 0.39 Comm | 0.060896 | 0.060896 | 0.060896 | 0.0 | 0.87 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.03 Other | | 0.1608 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633540 -9.9873757 -9.9873757 14.115756 -1.5856041 0.87708371 43.055788 -9.9873757 0 633600 -9.9881267 -9.9881267 -0.091867841 -0.12423671 -0.11209902 -0.039267798 -9.9881267 0 633700 -9.9881509 -9.9881509 -0.041001558 0.14855522 -0.34614931 0.074589415 -9.9881509 0 633800 -9.9881511 -9.9881511 0.044901337 0.10126108 -0.024845641 0.05828857 -9.9881511 0 633900 -9.9881512 -9.9881512 0.029070179 0.02980164 0.031795985 0.025612912 -9.9881512 0 634000 -9.9881512 -9.9881512 0.002353587 0.012537611 0.0094563145 -0.014933165 -9.9881512 0 634100 -9.9881512 -9.9881512 -0.007411552 -0.0044505706 -0.006558107 -0.011225978 -9.9881512 0 634200 -9.9881512 -9.9881512 -0.0010306599 -0.0017748327 -0.0030787725 0.0017616255 -9.9881512 0 634300 -9.9881512 -9.9881512 -0.00026223885 -0.00083522187 -0.00032753041 0.00037603573 -9.9881512 0 634372 -9.9881512 -9.9881512 -0.00038547031 1.4973108e-05 -0.00063954001 -0.00053184402 -9.9881512 0 Loop time of 5.51405 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 = -9.98737574078 -9.98815118707 -9.98815118707 Force two-norm initial, final = 0.115634 2.19336e-06 Force max component initial, final = 0.112999 1.67926e-06 Final line search alpha, max atom move = 1 1.67926e-06 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3114 | 5.3114 | 5.3114 | 0.0 | 96.32 Neigh | 0.027426 | 0.027426 | 0.027426 | 0.0 | 0.50 Comm | 0.047314 | 0.047314 | 0.047314 | 0.0 | 0.86 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.03 Other | | 0.1262 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 634372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634372 -9.98632 -9.98632 3.6903206 0.88749266 -1.0129496 11.196419 -9.98632 0 634400 -9.9863731 -9.9863731 0.080722618 0.087460971 0.083541113 0.07116577 -9.9863731 0 634500 -9.9863774 -9.9863774 0.0067117583 0.010553105 -0.10476257 0.11434474 -9.9863774 0 634600 -9.9863775 -9.9863775 0.039272849 0.032162869 0.0058132828 0.079842395 -9.9863775 0 634700 -9.9863775 -9.9863775 -0.00055571988 -0.0025713933 -0.0066107084 0.007514942 -9.9863775 0 634800 -9.9863775 -9.9863775 0.0022619145 0.0019624122 0.0017396173 0.003083714 -9.9863775 0 634900 -9.9863775 -9.9863775 0.00041678921 0.00039397279 7.9401012e-05 0.00077699383 -9.9863775 0 635000 -9.9863775 -9.9863775 7.7480722e-08 -3.9686681e-07 -1.510136e-07 7.8032258e-07 -9.9863775 0 635075 -9.9863775 -9.9863775 -4.8226423e-09 -1.3247936e-07 -2.2601411e-07 3.4402554e-07 -9.9863775 0 Loop time of 4.5976 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9863200173 -9.98637748944 -9.98637748944 Force two-norm initial, final = 0.0302524 1.45485e-09 Force max component initial, final = 0.0294005 9.03364e-10 Final line search alpha, max atom move = 0.5 4.51682e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4455 | 4.4455 | 4.4455 | 0.0 | 96.69 Neigh | 0.0076718 | 0.0076718 | 0.0076718 | 0.0 | 0.17 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 0.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.03 Other | | 0.1043 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 635075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635075 -9.9799773 -9.9799773 12.725757 -1.7582886 0.63522703 39.300333 -9.9799773 0 635100 -9.9805549 -9.9805549 -4.2363748 -10.860024 2.51881 -4.3679103 -9.9805549 0 635200 -9.9806215 -9.9806215 0.020873786 0.0059914623 -0.0024609242 0.05909082 -9.9806215 0 635300 -9.9806218 -9.9806218 0.037489597 0.063498818 0.032160221 0.016809753 -9.9806218 0 635400 -9.9806219 -9.9806219 0.025252442 0.020246491 0.038052845 0.017457991 -9.9806219 0 635500 -9.9806219 -9.9806219 0.010350201 0.014517035 -0.0098989406 0.02643251 -9.9806219 0 635600 -9.9806219 -9.9806219 0.00017308511 -0.0027259579 -0.0066456529 0.0098908661 -9.9806219 0 635700 -9.9806219 -9.9806219 -0.0061590825 -0.013869792 -0.0062997637 0.0016923084 -9.9806219 0 635800 -9.9806219 -9.9806219 0.0079657802 0.0061957006 0.0024226504 0.01527899 -9.9806219 0 635900 -9.9806219 -9.9806219 4.081111e-06 4.9143128e-06 -2.3537027e-05 3.0866047e-05 -9.9806219 0 635938 -9.9806219 -9.9806219 2.512118e-05 1.7496613e-05 1.1213257e-05 4.6653669e-05 -9.9806219 0 Loop time of 5.82484 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 = -9.97997725938 -9.98062193547 -9.98062193547 Force two-norm initial, final = 0.105583 1.43733e-07 Force max component initial, final = 0.103214 1.22523e-07 Final line search alpha, max atom move = 1 1.22523e-07 Iterations, force evaluations = 863 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6167 | 5.6167 | 5.6167 | 0.0 | 96.43 Neigh | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.39 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 0.86 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.03 Other | | 0.1334 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 635938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635938 -9.9752021 -9.9752021 10.884069 -2.1120838 0.67510484 34.089186 -9.9752021 0 636000 -9.9756767 -9.9756767 1.6726213 2.2749607 -1.3450266 4.0879297 -9.9756767 0 636100 -9.9756889 -9.9756889 0.047113768 0.1195807 -0.0046586981 0.026419301 -9.9756889 0 636200 -9.9756891 -9.9756891 0.050815526 0.11287408 -0.014473055 0.054045548 -9.9756891 0 636300 -9.9756892 -9.9756892 -0.08927706 -0.08412123 -0.13599582 -0.047714134 -9.9756892 0 636400 -9.9756892 -9.9756892 -0.0011693156 -0.00065316325 -0.002082405 -0.00077237853 -9.9756892 0 636500 -9.9756892 -9.9756892 -5.7130602e-05 -0.00021229311 -9.1355972e-05 0.00013225728 -9.9756892 0 636514 -9.9756892 -9.9756892 -0.00027251065 0.00025742596 -0.00078561474 -0.00028934317 -9.9756892 0 Loop time of 3.85693 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 = -9.97520206961 -9.9756891859 -9.9756891859 Force two-norm initial, final = 0.0916652 2.30902e-06 Force max component initial, final = 0.0895724 2.06509e-06 Final line search alpha, max atom move = 1 2.06509e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7139 | 3.7139 | 3.7139 | 0.0 | 96.29 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.55 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 0.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.03 Other | | 0.08761 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 636514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636514 -9.9712394 -9.9712394 8.9737623 -2.2156171 0.6009232 28.535981 -9.9712394 0 636600 -9.9715837 -9.9715837 0.043368119 0.068931263 -0.002652573 0.063825668 -9.9715837 0 636700 -9.9715841 -9.9715841 0.014617308 0.029270531 0.068403015 -0.053821621 -9.9715841 0 636800 -9.9715842 -9.9715842 -0.016311877 -0.0065132004 -0.051076123 0.0086536927 -9.9715842 0 636900 -9.9715842 -9.9715842 -0.013535664 -0.0097891276 -0.0044442877 -0.026373576 -9.9715842 0 637000 -9.9715842 -9.9715842 0.007286701 0.0039537219 0.0048313699 0.013075011 -9.9715842 0 637100 -9.9715842 -9.9715842 -0.00068832033 -0.00041385856 -0.00056188305 -0.0010892194 -9.9715842 0 637200 -9.9715842 -9.9715842 1.3074912e-05 1.1231925e-05 8.4524399e-06 1.9540372e-05 -9.9715842 0 637220 -9.9715842 -9.9715842 -1.080544e-08 5.039695e-08 -5.1518334e-08 -3.1294936e-08 -9.9715842 0 Loop time of 4.66417 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 = -9.97123944536 -9.97158417449 -9.97158417449 Force two-norm initial, final = 0.0768173 1.08142e-08 Force max component initial, final = 0.0750141 2.15125e-09 Final line search alpha, max atom move = 0.5 1.07563e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4992 | 4.4992 | 4.4992 | 0.0 | 96.46 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.36 Comm | 0.039851 | 0.039851 | 0.039851 | 0.0 | 0.85 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.03 Other | | 0.107 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 637220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637220 -9.9680607 -9.9680607 7.1994922 -1.8743108 0.4350044 23.037783 -9.9680607 0 637300 -9.9682834 -9.9682834 -0.093790985 0.68119137 0.58702898 -1.5495933 -9.9682834 0 637400 -9.9682876 -9.9682876 0.13039149 -0.006752226 0.28879246 0.10913423 -9.9682876 0 637500 -9.9682876 -9.9682876 0.058822372 -0.015365922 0.03597709 0.15585595 -9.9682876 0 637600 -9.9682877 -9.9682877 -0.017057392 -0.017804221 -0.025523438 -0.007844516 -9.9682877 0 637700 -9.9682877 -9.9682877 -0.0056280804 -0.0060016015 -0.0058885736 -0.004994066 -9.9682877 0 637800 -9.9682877 -9.9682877 -0.0041699256 -0.0053539598 -0.0049680771 -0.0021877399 -9.9682877 0 637900 -9.9682877 -9.9682877 -0.0012548126 -0.0014370759 -0.0010280461 -0.0012993158 -9.9682877 0 637957 -9.9682877 -9.9682877 -0.00038394375 -0.00035775675 -0.00038604869 -0.0004080258 -9.9682877 0 Loop time of 4.72162 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 = -9.96806073684 -9.96828767015 -9.96828767015 Force two-norm initial, final = 0.0620286 1.75872e-06 Force max component initial, final = 0.0605836 1.07301e-06 Final line search alpha, max atom move = 1 1.07301e-06 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5632 | 4.5632 | 4.5632 | 0.0 | 96.65 Neigh | 0.0077968 | 0.0077968 | 0.0077968 | 0.0 | 0.17 Comm | 0.040855 | 0.040855 | 0.040855 | 0.0 | 0.87 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.03 Other | | 0.1082 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 637957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637957 -9.965634 -9.965634 5.4617228 -1.5076602 0.32091331 17.571915 -9.965634 0 638000 -9.9657629 -9.9657629 -0.87697475 -1.6089482 0.88276173 -1.9047377 -9.9657629 0 638100 -9.9657684 -9.9657684 -0.0099256219 -0.0096565557 -0.082479813 0.062359503 -9.9657684 0 638200 -9.9657684 -9.9657684 0.0013189449 -0.0085055743 -0.0016155038 0.014077913 -9.9657684 0 638300 -9.9657684 -9.9657684 -4.66867e-05 -0.00025020308 0.00024936325 -0.00013922027 -9.9657684 0 638335 -9.9657684 -9.9657684 2.0380875e-05 -2.050478e-05 4.2069948e-05 3.9577458e-05 -9.9657684 0 Loop time of 2.48232 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96563401839 -9.96576842745 -9.96576842745 Force two-norm initial, final = 0.047332 3.11716e-07 Force max component initial, final = 0.0462242 1.10693e-07 Final line search alpha, max atom move = 0.5 5.53464e-08 Iterations, force evaluations = 378 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3874 | 2.3874 | 2.3874 | 0.0 | 96.18 Neigh | 0.015491 | 0.015491 | 0.015491 | 0.0 | 0.62 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.87 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.05697 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 638335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638335 -9.9639326 -9.9639326 3.6055376 -1.447384 0.17002936 12.093967 -9.9639326 0 638400 -9.9639973 -9.9639973 0.040438831 -1.6893271 0.39035016 1.4202934 -9.9639973 0 638500 -9.9639984 -9.9639984 -0.019403647 0.065417776 -0.074503936 -0.04912478 -9.9639984 0 638600 -9.9639984 -9.9639984 0.0040927641 -0.0024554465 0.011868965 0.0028647733 -9.9639984 0 638700 -9.9639984 -9.9639984 -0.0019030257 0.0060044943 -0.0088585755 -0.0028549959 -9.9639984 0 638800 -9.9639984 -9.9639984 -0.0012313033 -0.0023049598 -0.00061297668 -0.00077597354 -9.9639984 0 638900 -9.9639984 -9.9639984 4.2315701e-06 -9.2199798e-06 1.5628286e-05 6.286404e-06 -9.9639984 0 639000 -9.9639984 -9.9639984 5.1597308e-07 6.0773618e-07 5.591339e-07 3.8104918e-07 -9.9639984 0 639059 -9.9639984 -9.9639984 -1.9026734e-08 -1.6171459e-08 1.5246577e-08 -5.6155321e-08 -9.9639984 0 Loop time of 4.81371 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 = -9.96393261277 -9.96399838324 -9.96399838324 Force two-norm initial, final = 0.0327012 2.15351e-10 Force max component initial, final = 0.0318219 1.47757e-10 Final line search alpha, max atom move = 1 1.47757e-10 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6546 | 4.6546 | 4.6546 | 0.0 | 96.69 Neigh | 0.0062904 | 0.0062904 | 0.0062904 | 0.0 | 0.13 Comm | 0.04086 | 0.04086 | 0.04086 | 0.0 | 0.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.1105 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 639059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639059 -9.9629356 -9.9629356 2.4640177 -0.46075762 0.38256987 7.4702409 -9.9629356 0 639100 -9.9629586 -9.9629586 -0.12937679 -0.045749428 -0.30843055 -0.033950378 -9.9629586 0 639200 -9.9629597 -9.9629597 -0.044356715 -0.068425245 -0.035444022 -0.029200878 -9.9629597 0 639300 -9.9629597 -9.9629597 -0.0083438625 0.00076083865 -0.019436843 -0.0063555832 -9.9629597 0 639400 -9.9629597 -9.9629597 -0.018911162 0.0038403823 -0.02032452 -0.040249348 -9.9629597 0 639500 -9.9629597 -9.9629597 -8.5675797e-05 -0.00010432197 0.00086889295 -0.0010215984 -9.9629597 0 639600 -9.9629597 -9.9629597 0.00097855987 0.00089873489 0.00092354626 0.0011133985 -9.9629597 0 639700 -9.9629597 -9.9629597 -0.0006053122 -0.00056246925 -0.0019430173 0.00068954994 -9.9629597 0 639768 -9.9629597 -9.9629597 1.8759759e-07 3.4872564e-06 3.1873494e-06 -6.111813e-06 -9.9629597 0 Loop time of 4.71738 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96293562243 -9.96295970604 -9.96295970604 Force two-norm initial, final = 0.0200896 6.44645e-08 Force max component initial, final = 0.0196591 1.60843e-08 Final line search alpha, max atom move = 0.5 8.04217e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 96.68 Neigh | 0.0071979 | 0.0071979 | 0.0071979 | 0.0 | 0.15 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 0.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.03 Other | | 0.108 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 639768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639768 -9.9626285 -9.9626285 0.80301472 -0.031880029 0.098114747 2.3428095 -9.9626285 0 639800 -9.9626309 -9.9626309 -0.055296974 -0.1508553 -0.059347347 0.044311724 -9.9626309 0 639900 -9.962631 -9.962631 -0.0028369928 -0.0010527781 -0.014551129 0.0070929292 -9.962631 0 640000 -9.962631 -9.962631 0.0065010373 0.0091939391 0.0023366589 0.0079725139 -9.962631 0 640100 -9.962631 -9.962631 -0.0013596417 -0.0025686245 0.0033418 -0.0048521005 -9.962631 0 640200 -9.962631 -9.962631 0.0021197344 0.0026085089 0.0034961816 0.00025451253 -9.962631 0 640300 -9.962631 -9.962631 0.00031021677 0.0019409291 0.0017170736 -0.0027273524 -9.962631 0 640400 -9.962631 -9.962631 -0.00036713361 4.7533387e-05 -0.00015822829 -0.00099070593 -9.962631 0 640492 -9.962631 -9.962631 1.2452229e-05 -7.3650862e-05 8.807067e-05 2.2936878e-05 -9.962631 0 Loop time of 4.87353 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.962628525 -9.96263098465 -9.96263098465 Force two-norm initial, final = 0.00629022 3.63079e-07 Force max component initial, final = 0.00616617 2.31806e-07 Final line search alpha, max atom move = 0.5 1.15903e-07 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7162 | 4.7162 | 4.7162 | 0.0 | 96.77 Neigh | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.05 Comm | 0.040904 | 0.040904 | 0.040904 | 0.0 | 0.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.03 Other | | 0.1125 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 640492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640492 -9.9630019 -9.9630019 -0.90575502 0.066296955 -0.12700903 -2.656553 -9.9630019 0 640500 -9.963004 -9.963004 -0.12116596 -0.17153324 -0.55098072 0.35901609 -9.963004 0 640600 -9.963005 -9.963005 0.018198304 0.018627419 0.020951471 0.015016023 -9.963005 0 640700 -9.963005 -9.963005 -0.0022817401 -0.017517055 0.0057765471 0.0048952881 -9.963005 0 640800 -9.963005 -9.963005 -0.0015662058 -0.0042520163 0.0038168169 -0.0042634179 -9.963005 0 640900 -9.963005 -9.963005 5.8167056e-05 0.00053604784 -0.00077964031 0.00041809363 -9.963005 0 641000 -9.963005 -9.963005 6.5983296e-06 8.6975273e-07 0.00010207581 -8.3150576e-05 -9.963005 0 641100 -9.963005 -9.963005 -9.3096975e-06 -2.2292787e-05 -9.3133019e-06 3.6769966e-06 -9.963005 0 641114 -9.963005 -9.963005 1.3407437e-10 -1.6828232e-06 6.4532207e-07 1.0379033e-06 -9.963005 0 Loop time of 4.14949 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96300194552 -9.96300498761 -9.96300498761 Force two-norm initial, final = 0.007126 9.50061e-09 Force max component initial, final = 0.00699219 4.42909e-09 Final line search alpha, max atom move = 1 4.42909e-09 Iterations, force evaluations = 622 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0161 | 4.0161 | 4.0161 | 0.0 | 96.78 Neigh | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.06 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 0.83 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.09509 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 641114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641114 -9.9640655 -9.9640655 -2.1659879 0.74413671 -0.1068047 -7.1352957 -9.9640655 0 641200 -9.9640892 -9.9640892 0.012574381 -0.068305663 -0.03197927 0.13800807 -9.9640892 0 641300 -9.9640896 -9.9640896 0.033191276 0.014684782 -0.018285998 0.10317504 -9.9640896 0 641400 -9.9640896 -9.9640896 0.0067290437 0.00089631864 -0.00017820291 0.019469016 -9.9640896 0 641500 -9.9640896 -9.9640896 0.0053360843 0.034035662 -0.0041182666 -0.013909143 -9.9640896 0 641600 -9.9640896 -9.9640896 -0.00027167567 -0.00031313904 0.00023872809 -0.00074061605 -9.9640896 0 641700 -9.9640896 -9.9640896 0.00022471582 -4.8183127e-05 0.00047672422 0.00024560638 -9.9640896 0 641800 -9.9640896 -9.9640896 -6.4016967e-06 -4.0436944e-06 -1.0283802e-05 -4.8775939e-06 -9.9640896 0 641820 -9.9640896 -9.9640896 -7.4382201e-09 -2.9761408e-09 -1.890315e-08 -4.3536942e-10 -9.9640896 0 Loop time of 4.63124 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 = -9.9640654774 -9.96408962111 -9.96408962111 Force two-norm initial, final = 0.0192534 6.09421e-09 Force max component initial, final = 0.0187797 1.53948e-09 Final line search alpha, max atom move = 0.5 7.69739e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4776 | 4.4776 | 4.4776 | 0.0 | 96.68 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 0.09 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 0.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.03 Other | | 0.107 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 641820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641820 -9.965829 -9.965829 -3.6603896 1.0437208 -0.27083717 -11.754053 -9.965829 0 641900 -9.9658953 -9.9658953 0.52270346 0.28810686 0.29087933 0.98912418 -9.9658953 0 642000 -9.9658955 -9.9658955 -0.0026519669 -0.0038049238 -0.00057253146 -0.0035784454 -9.9658955 0 642100 -9.9658955 -9.9658955 7.9226468e-05 -0.0014399859 0.00033278221 0.0013448831 -9.9658955 0 642175 -9.9658955 -9.9658955 2.8359794e-09 -2.4564018e-08 1.1891626e-09 3.1882794e-08 -9.9658955 0 Loop time of 2.37815 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 = -9.9658289823 -9.96589546429 -9.96589546429 Force two-norm initial, final = 0.0316707 9.8071e-09 Force max component initial, final = 0.0309327 2.20079e-09 Final line search alpha, max atom move = 0.5 1.10039e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2978 | 2.2978 | 2.2978 | 0.0 | 96.62 Neigh | 0.0060244 | 0.0060244 | 0.0060244 | 0.0 | 0.25 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 0.83 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Other | | 0.05394 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 642175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642175 -9.9683157 -9.9683157 -4.9828105 1.3982389 -0.25324638 -16.093424 -9.9683157 0 642200 -9.9684307 -9.9684307 0.42278481 0.48493977 0.36971549 0.41369918 -9.9684307 0 642300 -9.9684439 -9.9684439 0.23377426 0.12987017 0.27610872 0.29534389 -9.9684439 0 642400 -9.9684445 -9.9684445 0.11473644 0.059885172 0.17552092 0.10880321 -9.9684445 0 642500 -9.9684448 -9.9684448 0.084822293 0.046196761 0.15640008 0.051870037 -9.9684448 0 642600 -9.9684451 -9.9684451 0.01257936 0.019914902 0.0013899653 0.016433214 -9.9684451 0 642700 -9.9684451 -9.9684451 8.1864294e-05 5.5655729e-05 0.00015430171 3.5635443e-05 -9.9684451 0 642800 -9.9684451 -9.9684451 -4.323625e-06 -1.5233563e-05 -7.54047e-07 3.0167348e-06 -9.9684451 0 642900 -9.9684451 -9.9684451 1.8124524e-06 -5.2292247e-06 5.07482e-06 5.591762e-06 -9.9684451 0 642904 -9.9684451 -9.9684451 3.8328222e-07 2.8257746e-07 -8.8451678e-08 9.5572089e-07 -9.9684451 0 Loop time of 4.77828 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96831565218 -9.96844512667 -9.96844512667 Force two-norm initial, final = 0.0433633 3.44885e-09 Force max component initial, final = 0.0423449 2.51468e-09 Final line search alpha, max atom move = 0.5 1.25734e-09 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6169 | 4.6169 | 4.6169 | 0.0 | 96.62 Neigh | 0.0099201 | 0.0099201 | 0.0099201 | 0.0 | 0.21 Comm | 0.040951 | 0.040951 | 0.040951 | 0.0 | 0.86 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.03 Other | | 0.1089 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 642904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642904 -9.9715631 -9.9715631 -6.4022152 1.7061614 -0.41941477 -20.493392 -9.9715631 0 643000 -9.9717717 -9.9717717 -0.36324069 -0.27585469 -0.15224238 -0.661625 -9.9717717 0 643100 -9.9717731 -9.9717731 0.04449996 -0.018758634 -0.084622776 0.23688129 -9.9717731 0 643200 -9.9717739 -9.9717739 -0.20248875 -0.24054315 -0.20898769 -0.1579354 -9.9717739 0 643300 -9.9717757 -9.9717757 -0.011191782 0.0081376611 -0.022847234 -0.018865773 -9.9717757 0 643400 -9.9717758 -9.9717758 -0.0051336078 0.0083034477 -0.010204421 -0.01349985 -9.9717758 0 643500 -9.9717758 -9.9717758 -0.0016608164 -7.8119872e-05 -0.0035952946 -0.0013090347 -9.9717758 0 643600 -9.9717758 -9.9717758 -0.00010366717 -0.00025761398 -8.4381146e-06 -4.4949415e-05 -9.9717758 0 643610 -9.9717758 -9.9717758 -4.9082405e-08 -8.810948e-06 1.5981911e-05 -7.31821e-06 -9.9717758 0 Loop time of 4.60241 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 = -9.97156313663 -9.97177576554 -9.97177576554 Force two-norm initial, final = 0.0552025 3.17166e-07 Force max component initial, final = 0.0539087 5.74682e-08 Final line search alpha, max atom move = 0.5 2.87341e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4377 | 4.4377 | 4.4377 | 0.0 | 96.42 Neigh | 0.018267 | 0.018267 | 0.018267 | 0.0 | 0.40 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 0.87 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.03 Other | | 0.1051 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 643610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643610 -9.9755952 -9.9755952 -7.9007491 1.7241453 -0.5302838 -24.896109 -9.9755952 0 643700 -9.9759053 -9.9759053 -0.29761949 -0.33237129 -0.33063711 -0.22985006 -9.9759053 0 643800 -9.9759079 -9.9759079 -0.1281853 -0.22019796 -0.10049875 -0.063859181 -9.9759079 0 643900 -9.9759094 -9.9759094 -0.17137777 -0.23707883 -0.094187935 -0.18286656 -9.9759094 0 644000 -9.9759127 -9.9759127 0.067706982 -0.0074850706 0.015215599 0.19539042 -9.9759127 0 644100 -9.9759132 -9.9759132 0.0084058215 -0.03848802 -0.018030098 0.081735583 -9.9759132 0 644200 -9.9759132 -9.9759132 0.0069668008 0.023758285 0.011708171 -0.014566054 -9.9759132 0 644300 -9.9759132 -9.9759132 5.8107958e-05 -0.00029481787 -1.8980622e-05 0.00048812236 -9.9759132 0 644316 -9.9759132 -9.9759132 -5.7385419e-07 -1.0118488e-05 4.8267314e-06 3.5701942e-06 -9.9759132 0 Loop time of 4.74553 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 = -9.97559515819 -9.97591317783 -9.97591317783 Force two-norm initial, final = 0.066978 5.68192e-07 Force max component initial, final = 0.0654697 1.33834e-07 Final line search alpha, max atom move = 0.5 6.69172e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5735 | 4.5735 | 4.5735 | 0.0 | 96.38 Neigh | 0.020858 | 0.020858 | 0.020858 | 0.0 | 0.44 Comm | 0.041049 | 0.041049 | 0.041049 | 0.0 | 0.87 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.1085 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644316 -9.9804404 -9.9804404 -9.3381707 1.6474646 -0.67430029 -28.987676 -9.9804404 0 644400 -9.980872 -9.980872 0.16024391 -0.43191215 -0.85651011 1.769154 -9.980872 0 644500 -9.9808799 -9.9808799 0.012881206 0.20258403 0.31933627 -0.48327668 -9.9808799 0 644600 -9.9808807 -9.9808807 -0.021597722 -0.055442498 -0.072380666 0.063029997 -9.9808807 0 644700 -9.9808809 -9.9808809 0.036109529 0.040314627 0.065984872 0.0020290887 -9.9808809 0 644800 -9.9808809 -9.9808809 0.0006911136 0.0035854765 0.0015444846 -0.0030566203 -9.9808809 0 644900 -9.9808809 -9.9808809 7.7090993e-06 3.7155116e-05 1.4743304e-05 -2.8771122e-05 -9.9808809 0 645000 -9.9808809 -9.9808809 2.9498186e-07 7.0600761e-07 -1.3826224e-07 3.1720021e-07 -9.9808809 0 645022 -9.9808809 -9.9808809 -8.3151164e-11 1.281173e-09 -1.0775842e-09 -4.5304237e-10 -9.9808809 0 Loop time of 4.69542 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 = -9.9804403753 -9.98088090472 -9.98088090472 Force two-norm initial, final = 0.0779268 2.33398e-10 Force max component initial, final = 0.0762001 5.39135e-11 Final line search alpha, max atom move = 0.5 2.69568e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5068 | 4.5068 | 4.5068 | 0.0 | 95.98 Neigh | 0.036888 | 0.036888 | 0.036888 | 0.0 | 0.79 Comm | 0.043082 | 0.043082 | 0.043082 | 0.0 | 0.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.03 Other | | 0.1071 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 645022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645022 -9.9860973 -9.9860973 -10.598555 1.4307367 -0.61102629 -32.615374 -9.9860973 0 645100 -9.9866547 -9.9866547 0.18084253 0.28923897 0.4104293 -0.15714069 -9.9866547 0 645200 -9.9866679 -9.9866679 0.13739178 0.085480948 0.32263413 0.0040602614 -9.9866679 0 645300 -9.9866685 -9.9866685 0.11190648 0.071239916 0.076327506 0.188152 -9.9866685 0 645400 -9.9866689 -9.9866689 -0.043414446 -0.0077040292 -0.063736358 -0.058802949 -9.9866689 0 645500 -9.9866689 -9.9866689 0.002349408 0.00087391727 0.0023377235 0.0038365832 -9.9866689 0 645600 -9.9866689 -9.9866689 0.0032861072 0.0022574551 0.0055993646 0.0020015019 -9.9866689 0 645700 -9.9866689 -9.9866689 -4.667758e-05 0.00032220171 0.00033885409 -0.00080108854 -9.9866689 0 645728 -9.9866689 -9.9866689 1.3687253e-07 -1.7830998e-06 3.6576232e-06 -1.4639059e-06 -9.9866689 0 Loop time of 4.72226 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 = -9.98609726735 -9.9866689084 -9.9866689084 Force two-norm initial, final = 0.0876219 4.88432e-07 Force max component initial, final = 0.0856978 8.54646e-08 Final line search alpha, max atom move = 0.5 4.27323e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.537 | 4.537 | 4.537 | 0.0 | 96.08 Neigh | 0.036074 | 0.036074 | 0.036074 | 0.0 | 0.76 Comm | 0.041455 | 0.041455 | 0.041455 | 0.0 | 0.88 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1064 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 645728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645728 -9.9925126 -9.9925126 -11.65374 1.0251317 -0.3988633 -35.587488 -9.9925126 0 645800 -9.9932019 -9.9932019 -0.50524993 0.06386326 -0.85750767 -0.72210538 -9.9932019 0 645900 -9.9932102 -9.9932102 -0.01848448 -0.031433188 -0.0096846023 -0.014335649 -9.9932102 0 646000 -9.9932103 -9.9932103 -0.0024065425 -0.0063364217 0.0060862992 -0.006969505 -9.9932103 0 646100 -9.9932103 -9.9932103 2.7385173e-05 -0.00033346201 0.00037903879 3.6578742e-05 -9.9932103 0 646200 -9.9932103 -9.9932103 -9.718094e-06 0.00028810822 -0.00022155516 -9.5707347e-05 -9.9932103 0 646300 -9.9932103 -9.9932103 9.7538027e-07 -8.8454293e-05 6.848916e-05 2.2891274e-05 -9.9932103 0 646400 -9.9932103 -9.9932103 2.2451518e-08 2.9878719e-06 -2.4305556e-06 -4.8996171e-07 -9.9932103 0 646500 -9.9932103 -9.9932103 -3.2041801e-08 1.0124723e-07 -9.6685472e-08 -1.0068716e-07 -9.9932103 0 646507 -9.9932103 -9.9932103 -7.2970686e-08 -7.9604243e-08 5.391964e-08 -1.9322746e-07 -9.9932103 0 Loop time of 5.18385 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99251262423 -9.99321033841 -9.99321033841 Force two-norm initial, final = 0.0955502 6.35853e-10 Force max component initial, final = 0.0934603 5.07475e-10 Final line search alpha, max atom move = 1 5.07475e-10 Iterations, force evaluations = 779 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9972 | 4.9972 | 4.9972 | 0.0 | 96.40 Neigh | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.43 Comm | 0.045176 | 0.045176 | 0.045176 | 0.0 | 0.87 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.03 Other | | 0.1178 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 646507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646507 -9.9995292 -9.9995292 -12.533534 0.22687015 -0.26666799 -37.560803 -9.9995292 0 646600 -10.000303 -10.000303 0.36544407 0.064112 0.65080475 0.38141547 -10.000303 0 646700 -10.000317 -10.000317 -0.047309095 -0.10508646 -0.093613061 0.056772237 -10.000317 0 646800 -10.000318 -10.000318 -0.003023845 0.14166167 -0.20083414 0.050100941 -10.000318 0 646900 -10.000318 -10.000318 0.045345741 0.054555238 0.099429972 -0.017947989 -10.000318 0 647000 -10.000318 -10.000318 -0.00014155387 -0.00010787271 -3.0203947e-05 -0.00028658496 -10.000318 0 647030 -10.000318 -10.000318 -0.00023872091 0.00017596958 0.00014656418 -0.0010386965 -10.000318 0 Loop time of 3.44713 on 1 procs for 523 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 = -9.99952918212 -10.0003182817 -10.0003182817 Force two-norm initial, final = 0.100799 2.82528e-06 Force max component initial, final = 0.0985889 2.7265e-06 Final line search alpha, max atom move = 1 2.7265e-06 Iterations, force evaluations = 523 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3067 | 3.3067 | 3.3067 | 0.0 | 95.93 Neigh | 0.032551 | 0.032551 | 0.032551 | 0.0 | 0.94 Comm | 0.03007 | 0.03007 | 0.03007 | 0.0 | 0.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.07691 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 647030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647030 -10.006802 -10.006802 -12.603901 -0.83749404 0.3687126 -37.342921 -10.006802 0 647100 -10.007588 -10.007588 0.14581043 0.15869379 0.14147635 0.13726116 -10.007588 0 647200 -10.007595 -10.007595 0.22507575 0.30224484 0.22813704 0.14484536 -10.007595 0 647300 -10.007597 -10.007597 0.094212825 0.080027891 0.11021035 0.092400234 -10.007597 0 647400 -10.0076 -10.0076 -0.010363199 -0.048275726 -0.048081504 0.065267632 -10.0076 0 647500 -10.0076 -10.0076 0.0075307809 0.0078252494 0.0018778619 0.012889231 -10.0076 0 647517 -10.0076 -10.0076 -0.00046671401 -8.4754186e-05 -0.00083568417 -0.00047970367 -10.0076 0 Loop time of 3.16277 on 1 procs for 487 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0068023304 -10.0076004204 -10.0076004204 Force two-norm initial, final = 0.100261 3.75924e-06 Force max component initial, final = 0.0979618 2.19115e-06 Final line search alpha, max atom move = 1 2.19115e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0394 | 3.0394 | 3.0394 | 0.0 | 96.10 Neigh | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.77 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 0.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.07085 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 647517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647517 -10.013728 -10.013728 -11.650499 -2.20867 1.3436527 -34.086479 -10.013728 0 647600 -10.0144 -10.0144 -0.19563983 0.33114862 -0.62938758 -0.28868054 -10.0144 0 647700 -10.014404 -10.014404 -0.10720978 -0.010353862 -0.072724911 -0.23855057 -10.014404 0 647800 -10.014404 -10.014404 -0.027838491 -0.21524395 -0.092035202 0.22376368 -10.014404 0 647900 -10.014404 -10.014404 0.025983658 0.02080982 0.017661314 0.039479841 -10.014404 0 648000 -10.014404 -10.014404 -0.0019907349 -0.0049320293 -0.0061393627 0.0050991873 -10.014404 0 648100 -10.014404 -10.014404 -0.011726527 -0.0082645055 -0.010597616 -0.016317459 -10.014404 0 648200 -10.014404 -10.014404 -0.00045062076 0.0052009139 0.0042502128 -0.010802989 -10.014404 0 648275 -10.014404 -10.014404 0.0010052397 0.0012789745 0.0019313481 -0.00019460364 -10.014404 0 Loop time of 5.04086 on 1 procs for 758 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 = -10.0137279994 -10.0144041536 -10.0144041536 Force two-norm initial, final = 0.0917823 6.35466e-06 Force max component initial, final = 0.08937 5.06131e-06 Final line search alpha, max atom move = 1 5.06131e-06 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8662 | 4.8662 | 4.8662 | 0.0 | 96.53 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 0.51 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.76 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.02 Other | | 0.1094 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 648275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648275 -10.019425 -10.019425 -9.5060254 -3.9010346 2.549211 -27.166253 -10.019425 0 648300 -10.019804 -10.019804 -0.30204496 -5.4519239 5.1498154 -0.60402637 -10.019804 0 648400 -10.019853 -10.019853 0.02498135 0.0068682596 0.028675227 0.039400563 -10.019853 0 648500 -10.019853 -10.019853 0.099937426 0.049484521 0.14811711 0.10221064 -10.019853 0 648600 -10.019853 -10.019853 -0.040811947 -0.051677265 -0.02208218 -0.048676396 -10.019853 0 648700 -10.019853 -10.019853 -0.014289648 -0.0057955995 -0.020203804 -0.016869541 -10.019853 0 648800 -10.019853 -10.019853 0.00010777686 0.00014934558 -0.00064168834 0.00081567334 -10.019853 0 648900 -10.019853 -10.019853 2.097417e-05 -5.0148786e-05 0.00025816911 -0.00014509781 -10.019853 0 648926 -10.019853 -10.019853 -7.6196027e-05 -0.00035604012 0.00043611906 -0.00030866702 -10.019853 0 Loop time of 4.22493 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0194254242 -10.0198530309 -10.0198530309 Force two-norm initial, final = 0.0739793 1.69148e-06 Force max component initial, final = 0.0711914 1.1424e-06 Final line search alpha, max atom move = 1 1.1424e-06 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.078 | 4.078 | 4.078 | 0.0 | 96.52 Neigh | 0.021197 | 0.021197 | 0.021197 | 0.0 | 0.50 Comm | 0.032671 | 0.032671 | 0.032671 | 0.0 | 0.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.02 Other | | 0.0922 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 648926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648926 -10.022926 -10.022926 -5.8789797 -5.4320688 4.0454515 -16.250322 -10.022926 0 649000 -10.023071 -10.023071 0.16496727 0.2664708 0.51061285 -0.28218184 -10.023071 0 649100 -10.023074 -10.023074 -0.27101946 -0.28632107 -0.45395676 -0.072780567 -10.023074 0 649200 -10.023074 -10.023074 0.099062209 0.14102733 0.053967213 0.10219208 -10.023074 0 649300 -10.023075 -10.023075 0.011057336 0.12801256 -0.07211587 -0.022724684 -10.023075 0 649400 -10.023075 -10.023075 -0.016214157 -0.018394406 -0.022095733 -0.0081523335 -10.023075 0 649500 -10.023075 -10.023075 0.010512133 0.00073764525 -0.0014557769 0.032254531 -10.023075 0 649600 -10.023075 -10.023075 0.0010200959 0.0044182373 -0.0012053913 -0.00015255813 -10.023075 0 649700 -10.023075 -10.023075 -8.7971495e-05 -0.00030788609 0.00030076715 -0.00025679554 -10.023075 0 649800 -10.023075 -10.023075 -3.1163235e-06 -6.8743163e-07 -3.7581214e-06 -4.9034174e-06 -10.023075 0 649900 -10.023075 -10.023075 -3.2113495e-09 -7.3768627e-09 -1.6165564e-09 -6.4062951e-10 -10.023075 0 649996 -10.023075 -10.023075 4.1406218e-11 1.274482e-10 6.7396666e-11 -7.0626207e-11 -10.023075 0 Loop time of 6.90728 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 = energy tolerance Energy initial, next-to-last, final = -10.0229256797 -10.0230746851 -10.0230746851 Force two-norm initial, final = 0.047114 4.76246e-13 Force max component initial, final = 0.0425694 3.33811e-13 Final line search alpha, max atom move = 1 3.33811e-13 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6847 | 6.6847 | 6.6847 | 0.0 | 96.78 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.24 Comm | 0.052581 | 0.052581 | 0.052581 | 0.0 | 0.76 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.02 Other | | 0.152 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 649996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649996 -10.023621 -10.023621 -1.1421161 -6.4887754 5.7298374 -2.6674102 -10.023621 0 650000 -10.023624 -10.023624 2.467975 1.45481 3.5581702 2.3909448 -10.023624 0 650100 -10.023627 -10.023627 -0.0073969835 0.0031121402 -0.02190992 -0.0033931704 -10.023627 0 650200 -10.023627 -10.023627 -0.0050957711 -0.0036608856 -0.0006825482 -0.01094388 -10.023627 0 650300 -10.023627 -10.023627 -0.0002264943 0.00033677085 0.001169511 -0.0021857648 -10.023627 0 650400 -10.023627 -10.023627 -5.1489587e-05 0.00069881508 0.00090412172 -0.0017574056 -10.023627 0 650500 -10.023627 -10.023627 -0.00028666806 -0.00027054812 -0.00025385575 -0.00033560031 -10.023627 0 650509 -10.023627 -10.023627 8.9042395e-05 -6.0597847e-06 -2.571052e-05 0.00029889749 -10.023627 0 Loop time of 3.33332 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 = -10.0236210845 -10.0236273269 -10.0236273269 Force two-norm initial, final = 0.0237778 8.12491e-07 Force max component initial, final = 0.0169944 7.82826e-07 Final line search alpha, max atom move = 1 7.82826e-07 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2345 | 3.2345 | 3.2345 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.02 Other | | 0.07336 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 650509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650509 -10.02174 -10.02174 3.49236 -6.9856881 7.0085258 10.454242 -10.02174 0 650600 -10.021797 -10.021797 -0.019446435 -0.089296571 0.12148964 -0.090532376 -10.021797 0 650700 -10.021797 -10.021797 0.0010661685 0.025596675 -0.053906401 0.031508232 -10.021797 0 650800 -10.021797 -10.021797 0.0087592168 -0.018162774 0.079299042 -0.034858617 -10.021797 0 650900 -10.021797 -10.021797 -0.0012262108 -0.015987793 0.0044192337 0.0078899272 -10.021797 0 651000 -10.021797 -10.021797 -6.3299594e-06 0.00048022762 -0.00063210592 0.00013288843 -10.021797 0 651100 -10.021797 -10.021797 6.2159397e-05 -7.732863e-05 0.00018150828 8.2298545e-05 -10.021797 0 651200 -10.021797 -10.021797 8.7890207e-06 2.5005327e-05 -1.5914394e-05 1.7276129e-05 -10.021797 0 651215 -10.021797 -10.021797 -9.4825383e-10 3.189286e-08 7.3874158e-08 -1.0861178e-07 -10.021797 0 Loop time of 4.59516 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 = -10.0217395454 -10.0217971345 -10.0217971345 Force two-norm initial, final = 0.0381888 3.78925e-09 Force max component initial, final = 0.027379 8.74122e-10 Final line search alpha, max atom move = 0.5 4.37061e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4504 | 4.4504 | 4.4504 | 0.0 | 96.85 Neigh | 0.008074 | 0.008074 | 0.008074 | 0.0 | 0.18 Comm | 0.034578 | 0.034578 | 0.034578 | 0.0 | 0.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 Other | | 0.1011 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 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 : 651215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651215 -10.018175 -10.018175 6.666742 -6.8911694 7.4618997 19.429496 -10.018175 0 651300 -10.018364 -10.018364 -0.097405107 -0.11904723 -0.23060701 0.057438925 -10.018364 0 651400 -10.018365 -10.018365 -0.031387381 -0.11875241 0.071567569 -0.0469773 -10.018365 0 651500 -10.018365 -10.018365 -0.017523071 0.014950851 -0.046086791 -0.021433274 -10.018365 0 651600 -10.018365 -10.018365 0.00060928929 0.0033631466 0.0010658301 -0.0026011088 -10.018365 0 651700 -10.018365 -10.018365 0.00056491401 0.00045118571 0.00058291554 0.00066064077 -10.018365 0 651800 -10.018365 -10.018365 8.0710238e-05 -8.300039e-05 9.9779484e-05 0.00022535162 -10.018365 0 651900 -10.018365 -10.018365 -0.00050580815 -0.00033848072 -0.00092530092 -0.00025364281 -10.018365 0 651921 -10.018365 -10.018365 -6.1415897e-07 -1.0557215e-06 -1.8177324e-06 1.030977e-06 -10.018365 0 Loop time of 4.55939 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 = -10.0181754161 -10.0183652195 -10.0183652195 Force two-norm initial, final = 0.0585783 1.67217e-07 Force max component initial, final = 0.0508906 3.29965e-08 Final line search alpha, max atom move = 0.5 1.64982e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4139 | 4.4139 | 4.4139 | 0.0 | 96.81 Neigh | 0.0095329 | 0.0095329 | 0.0095329 | 0.0 | 0.21 Comm | 0.034569 | 0.034569 | 0.034569 | 0.0 | 0.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.1005 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 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 : 651921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651921 -10.013909 -10.013909 8.6153473 -5.9522133 7.2257511 24.572504 -10.013909 0 652000 -10.014191 -10.014191 0.01253242 -0.015204919 -0.008057215 0.060859393 -10.014191 0 652100 -10.014193 -10.014193 0.084979065 0.14886793 0.24855653 -0.14248726 -10.014193 0 652200 -10.014193 -10.014193 0.052476805 0.071399744 0.10789164 -0.021860967 -10.014193 0 652300 -10.014193 -10.014193 -0.025703268 0.0099224266 -0.0095877227 -0.077444507 -10.014193 0 652400 -10.014193 -10.014193 -0.026983621 0.002760063 -0.021340868 -0.062370058 -10.014193 0 652500 -10.014193 -10.014193 -0.0042056804 -0.012652424 0.0041192628 -0.0040838801 -10.014193 0 652600 -10.014193 -10.014193 -0.0030666111 0.00061145369 -0.0030479968 -0.0067632902 -10.014193 0 652700 -10.014193 -10.014193 -0.00083625176 -0.00094806613 -0.00086238779 -0.00069830136 -10.014193 0 652800 -10.014193 -10.014193 0.0002880103 0.00025896643 0.00028719194 0.00031787252 -10.014193 0 Loop time of 5.66239 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.01390915 -10.0141929386 -10.0141929386 Force two-norm initial, final = 0.0703497 1.32032e-06 Force max component initial, final = 0.0643759 8.3272e-07 Final line search alpha, max atom move = 1 8.3272e-07 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4718 | 5.4718 | 5.4718 | 0.0 | 96.63 Neigh | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.37 Comm | 0.043988 | 0.043988 | 0.043988 | 0.0 | 0.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.02 Other | | 0.1242 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 652800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652800 -10.009663 -10.009663 8.6284408 -5.3517337 6.4325495 24.804507 -10.009663 0 652900 -10.009943 -10.009943 -0.086017358 0.5050882 -0.8909627 0.12782243 -10.009943 0 653000 -10.009954 -10.009954 -0.027204414 -0.094808881 -0.056561495 0.069757133 -10.009954 0 653100 -10.009954 -10.009954 -0.018727061 -0.065715951 -0.064445686 0.073980453 -10.009954 0 653200 -10.009954 -10.009954 0.0033816056 0.00069227436 0.001613451 0.0078390913 -10.009954 0 653300 -10.009954 -10.009954 0.0035649368 0.0041910156 0.0031009372 0.0034028576 -10.009954 0 653400 -10.009954 -10.009954 0.00057573104 0.00044675161 0.00070944775 0.00057099378 -10.009954 0 653460 -10.009954 -10.009954 3.1740974e-05 -7.4044972e-06 1.3881402e-05 8.8746019e-05 -10.009954 0 Loop time of 3.94524 on 1 procs for 660 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0096633258 -10.0099544313 -10.0099544313 Force two-norm initial, final = 0.0701215 2.36621e-07 Force max component initial, final = 0.0650028 2.32556e-07 Final line search alpha, max atom move = 1 2.32556e-07 Iterations, force evaluations = 660 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8117 | 3.8117 | 3.8117 | 0.0 | 96.61 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 0.34 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 0.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.08874 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 653460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653460 -10.005841 -10.005841 7.9195348 -4.4764633 5.4245432 22.810525 -10.005841 0 653500 -10.006072 -10.006072 0.85937556 -0.40021491 -0.67373013 3.6520717 -10.006072 0 653600 -10.006084 -10.006084 -0.05068979 0.30435712 -0.28918402 -0.16724247 -10.006084 0 653700 -10.006085 -10.006085 -0.014557845 -0.13381221 0.062276577 0.027862101 -10.006085 0 653800 -10.006085 -10.006085 -0.01647633 0.11797875 -0.10872229 -0.058685447 -10.006085 0 653900 -10.006085 -10.006085 0.0028980616 0.0057374838 0.021601747 -0.018645046 -10.006085 0 654000 -10.006085 -10.006085 -2.3985324e-05 0.00015549589 -0.00016880781 -5.8644055e-05 -10.006085 0 654100 -10.006085 -10.006085 -7.0418323e-06 -1.0947519e-05 -9.1470168e-06 -1.0309614e-06 -10.006085 0 654172 -10.006085 -10.006085 -1.1752742e-08 -5.392478e-07 2.208616e-09 5.0178095e-07 -10.006085 0 Loop time of 4.27273 on 1 procs for 712 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0058410383 -10.0060850827 -10.0060850827 Force two-norm initial, final = 0.0639574 2.3494e-09 Force max component initial, final = 0.0597953 1.41411e-09 Final line search alpha, max atom move = 1 1.41411e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1298 | 4.1298 | 4.1298 | 0.0 | 96.65 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 0.37 Comm | 0.033111 | 0.033111 | 0.033111 | 0.0 | 0.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.09316 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 654172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654172 -10.00267 -10.00267 6.807717 -3.3392007 4.3904349 19.371917 -10.00267 0 654200 -10.002832 -10.002832 -0.12888261 -0.054613788 -0.063086875 -0.26894718 -10.002832 0 654300 -10.002844 -10.002844 0.015540224 -0.076417168 0.0058061618 0.11723168 -10.002844 0 654400 -10.002844 -10.002844 -0.0084577213 -0.00297108 -0.011051752 -0.011350332 -10.002844 0 654500 -10.002844 -10.002844 -0.020791423 -0.01242714 -0.033223141 -0.016723988 -10.002844 0 654600 -10.002844 -10.002844 -0.0039032467 -0.0028359292 -0.0036239266 -0.0052498843 -10.002844 0 654700 -10.002844 -10.002844 1.4387039e-05 1.5796199e-05 -6.5343255e-05 9.2708172e-05 -10.002844 0 654752 -10.002844 -10.002844 3.8668157e-05 2.9058624e-05 -6.3302836e-05 0.00015024868 -10.002844 0 Loop time of 3.58655 on 1 procs for 580 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 = -10.0026698897 -10.0028442563 -10.0028442563 Force two-norm initial, final = 0.0539617 4.38379e-07 Force max component initial, final = 0.0507958 3.93963e-07 Final line search alpha, max atom move = 1 3.93963e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4631 | 3.4631 | 3.4631 | 0.0 | 96.56 Neigh | 0.015815 | 0.015815 | 0.015815 | 0.0 | 0.44 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 0.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.07872 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 654752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654752 -10.000257 -10.000257 4.9838917 -2.6697095 3.0537061 14.567679 -10.000257 0 654800 -10.000354 -10.000354 -0.11003769 -0.26992434 0.0090083461 -0.069197075 -10.000354 0 654900 -10.000358 -10.000358 0.020451512 0.028594907 -0.0097770372 0.042536667 -10.000358 0 655000 -10.000358 -10.000358 0.011145697 -0.0090068009 0.022176853 0.020267041 -10.000358 0 655100 -10.000358 -10.000358 0.0074484449 0.014671598 0.01198995 -0.0043162126 -10.000358 0 655200 -10.000358 -10.000358 -0.0022765991 -0.0027899447 -0.00014625214 -0.0038936005 -10.000358 0 655300 -10.000358 -10.000358 -0.00016517302 0.00012563071 -0.0016190511 0.00099790133 -10.000358 0 655400 -10.000358 -10.000358 0.00047778809 0.0005562401 0.00077806286 9.9061318e-05 -10.000358 0 655500 -10.000358 -10.000358 0.00016123451 0.00016868691 0.00015634031 0.00015867631 -10.000358 0 655599 -10.000358 -10.000358 -2.0249594e-06 1.234684e-06 -6.4976259e-06 -8.1193625e-07 -10.000358 0 Loop time of 5.08747 on 1 procs for 847 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0002569932 -10.0003584513 -10.0003584513 Force two-norm initial, final = 0.0405421 2.03619e-08 Force max component initial, final = 0.038208 1.70448e-08 Final line search alpha, max atom move = 1 1.70448e-08 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9228 | 4.9228 | 4.9228 | 0.0 | 96.76 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 0.24 Comm | 0.039722 | 0.039722 | 0.039722 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.02 Other | | 0.1116 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 655599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655599 -9.9986452 -9.9986452 3.3263587 -1.591706 2.0243029 9.5464792 -9.9986452 0 655600 -9.9986473 -9.9986473 -2.0278867 -2.928853 -1.8795817 -1.2752253 -9.9986473 0 655700 -9.99869 -9.99869 0.0083707958 0.079148832 0.14958892 -0.20362537 -9.99869 0 655800 -9.9986911 -9.9986911 0.18635148 0.28147857 0.15101865 0.12655722 -9.9986911 0 655900 -9.9986912 -9.9986912 0.022161968 -0.0019321608 0.028840016 0.039578049 -9.9986912 0 656000 -9.9986912 -9.9986912 -9.9991598e-05 -0.007385682 0.01415234 -0.0070666332 -9.9986912 0 656100 -9.9986912 -9.9986912 -0.0021292292 0.0034390801 -0.0090743079 -0.00075245976 -9.9986912 0 656200 -9.9986912 -9.9986912 0.00036129621 -0.00085037323 0.0017125445 0.00022171733 -9.9986912 0 656300 -9.9986912 -9.9986912 -0.00022146629 8.2808746e-05 -0.00046909757 -0.00027811004 -9.9986912 0 656315 -9.9986912 -9.9986912 1.7134101e-05 4.8533388e-05 -4.5672851e-06 7.4362011e-06 -9.9986912 0 Loop time of 4.31346 on 1 procs for 716 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 = -9.9986451794 -9.99869118215 -9.99869118215 Force two-norm initial, final = 0.0265344 2.44655e-07 Force max component initial, final = 0.0250432 1.27337e-07 Final line search alpha, max atom move = 0.5 6.36683e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.177 | 4.177 | 4.177 | 0.0 | 96.84 Neigh | 0.0067117 | 0.0067117 | 0.0067117 | 0.0 | 0.16 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 0.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.09542 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 656315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656315 -9.9978598 -9.9978598 1.5311296 -1.0357811 1.0478992 4.5812708 -9.9978598 0 656400 -9.9978705 -9.9978705 0.093652312 0.066321308 0.16181312 0.052822512 -9.9978705 0 656500 -9.9978707 -9.9978707 -0.026090417 -0.036344083 -0.063232233 0.021305064 -9.9978707 0 656600 -9.9978708 -9.9978708 -0.02069487 -0.032417017 0.008204477 -0.03787207 -9.9978708 0 656700 -9.9978708 -9.9978708 -0.0063487101 0.0046563692 -0.0089133335 -0.014789166 -9.9978708 0 656800 -9.9978708 -9.9978708 0.00050389633 -0.00058343604 0.002943357 -0.00084823201 -9.9978708 0 656900 -9.9978708 -9.9978708 5.0232514e-05 5.5480037e-05 4.4768308e-05 5.0449197e-05 -9.9978708 0 657000 -9.9978708 -9.9978708 1.5889409e-06 2.0977365e-05 -4.1267323e-05 2.505678e-05 -9.9978708 0 657100 -9.9978708 -9.9978708 -4.118467e-06 -4.0559969e-06 -9.6653161e-07 -7.3328726e-06 -9.9978708 0 657106 -9.9978708 -9.9978708 5.5533487e-06 5.8519834e-06 5.4460863e-06 5.3619763e-06 -9.9978708 0 Loop time of 4.75235 on 1 procs for 791 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99785980072 -9.99787075981 -9.99787075981 Force two-norm initial, final = 0.0129172 2.54479e-08 Force max component initial, final = 0.0120196 1.53546e-08 Final line search alpha, max atom move = 1 1.53546e-08 Iterations, force evaluations = 791 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6063 | 4.6063 | 4.6063 | 0.0 | 96.93 Neigh | 0.003747 | 0.003747 | 0.003747 | 0.0 | 0.08 Comm | 0.036558 | 0.036558 | 0.036558 | 0.0 | 0.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1048 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657106 -9.9979093 -9.9979093 0.0052449889 0.059638899 0.086363108 -0.13026704 -9.9979093 0 657200 -9.9979093 -9.9979093 0.0013668473 0.0039995463 0.00062855558 -0.00052756008 -9.9979093 0 657300 -9.9979093 -9.9979093 0.00020056752 0.00014519205 0.00028812603 0.0001683845 -9.9979093 0 657400 -9.9979093 -9.9979093 1.612399e-05 -2.3917435e-05 1.4121826e-05 5.816758e-05 -9.9979093 0 657461 -9.9979093 -9.9979093 -1.4424943e-09 -1.5783447e-09 -2.7818901e-09 3.2751976e-11 -9.9979093 0 Loop time of 2.25503 on 1 procs for 355 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 = -9.99790930378 -9.99790931317 -9.99790931317 Force two-norm initial, final = 0.000446062 3.21348e-10 Force max component initial, final = 0.000341794 6.83275e-11 Final line search alpha, max atom move = 0.5 3.41637e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1886 | 2.1886 | 2.1886 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016929 | 0.016929 | 0.016929 | 0.0 | 0.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.02 Other | | 0.04907 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 657461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657461 -9.9987922 -9.9987922 -1.5085218 1.1229713 -0.98944702 -4.6590896 -9.9987922 0 657500 -9.9988038 -9.9988038 0.31825145 0.89337771 -0.11395696 0.17533361 -9.9988038 0 657600 -9.9988042 -9.9988042 0.020811131 0.0053134198 0.028126858 0.028993116 -9.9988042 0 657700 -9.9988043 -9.9988043 0.00033195768 0.00045082111 1.9290298e-05 0.00052576163 -9.9988043 0 657800 -9.9988043 -9.9988043 2.0952261e-05 3.3882966e-05 1.4612206e-05 1.4361609e-05 -9.9988043 0 657820 -9.9988043 -9.9988043 -2.9991126e-08 -3.6187294e-07 2.3306556e-07 3.8833995e-08 -9.9988043 0 Loop time of 2.10876 on 1 procs for 359 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 = -9.9987922417 -9.99880425126 -9.99880425126 Force two-norm initial, final = 0.0131445 1.08894e-08 Force max component initial, final = 0.0122245 2.25009e-09 Final line search alpha, max atom move = 0.5 1.12505e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 96.94 Neigh | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.08 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 0.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.02 Other | | 0.04619 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657820 -10.0005 -10.0005 -3.4348233 1.5504234 -2.0419884 -9.812905 -10.0005 0 657900 -10.000548 -10.000548 -0.010394317 -0.036776203 0.05676232 -0.051169068 -10.000548 0 658000 -10.000548 -10.000548 0.0014324491 -0.0067318998 0.021563858 -0.010534611 -10.000548 0 658100 -10.000548 -10.000548 -0.0037952073 -0.0041490805 -0.00037325119 -0.0068632901 -10.000548 0 658190 -10.000548 -10.000548 -2.9312405e-06 -2.3233177e-05 2.0295712e-05 -5.8562568e-06 -10.000548 0 Loop time of 2.2445 on 1 procs for 370 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 = -10.0004998251 -10.0005477548 -10.0005477548 Force two-norm initial, final = 0.0271675 1.19847e-07 Force max component initial, final = 0.0257455 6.09455e-08 Final line search alpha, max atom move = 0.5 3.04727e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1719 | 2.1719 | 2.1719 | 0.0 | 96.77 Neigh | 0.0053029 | 0.0053029 | 0.0053029 | 0.0 | 0.24 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.78 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Other | | 0.04935 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 658190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658190 -10.003004 -10.003004 -4.8911871 2.3409446 -3.0025198 -14.011986 -10.003004 0 658200 -10.003085 -10.003085 0.77094423 4.5674397 5.0197179 -7.274325 -10.003085 0 658300 -10.003103 -10.003103 0.11240338 0.39752083 -0.11050972 0.050199026 -10.003103 0 658400 -10.003104 -10.003104 -0.026716851 -0.20727788 -0.09739841 0.22452574 -10.003104 0 658500 -10.003105 -10.003105 0.0038133832 0.2098226 -0.16546701 -0.03291544 -10.003105 0 658600 -10.003106 -10.003106 -0.015575028 -0.0090216733 -0.018668354 -0.019035058 -10.003106 0 658700 -10.003106 -10.003106 -0.0016928474 0.0017750315 -0.0057963582 -0.0010572154 -10.003106 0 658800 -10.003106 -10.003106 0.00028561809 0.00040700417 0.00026290118 0.00018694891 -10.003106 0 658900 -10.003106 -10.003106 6.5077801e-06 6.7065169e-06 3.4745392e-06 9.3422844e-06 -10.003106 0 658906 -10.003106 -10.003106 1.9158839e-06 6.4665514e-06 1.93488e-06 -2.6537796e-06 -10.003106 0 Loop time of 4.58074 on 1 procs for 716 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0030044083 -10.003105796 -10.003105796 Force two-norm initial, final = 0.0389083 5.55087e-08 Force max component initial, final = 0.0367572 1.69595e-08 Final line search alpha, max atom move = 0.5 8.47974e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4328 | 4.4328 | 4.4328 | 0.0 | 96.77 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 0.23 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.78 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.02 Other | | 0.1004 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658906 -10.006246 -10.006246 -6.1351853 3.231014 -3.9135683 -17.723001 -10.006246 0 659000 -10.006405 -10.006405 0.20647251 0.53498596 0.093591813 -0.0091602298 -10.006405 0 659100 -10.00641 -10.00641 -0.029592523 -0.16841199 0.20722017 -0.12758576 -10.00641 0 659200 -10.006411 -10.006411 -0.035465993 0.068514022 -0.34405237 0.16914037 -10.006411 0 659300 -10.006412 -10.006412 0.014044216 0.095508846 0.081542696 -0.13491889 -10.006412 0 659400 -10.006412 -10.006412 -0.039576457 -0.034199369 -0.045135962 -0.03939404 -10.006412 0 659500 -10.006412 -10.006412 0.00058335844 -0.0021160701 -0.002536195 0.0064023404 -10.006412 0 659600 -10.006412 -10.006412 0.0031722809 0.0031956346 0.0040622792 0.0022589289 -10.006412 0 659700 -10.006412 -10.006412 0.0079779589 0.0098541583 0.0068782911 0.0072014273 -10.006412 0 659800 -10.006412 -10.006412 3.3189097e-05 3.027605e-05 4.1918848e-05 2.7372393e-05 -10.006412 0 659900 -10.006412 -10.006412 4.8709678e-06 1.134477e-05 1.6169544e-06 1.6511793e-06 -10.006412 0 659963 -10.006412 -10.006412 -9.5588774e-11 -1.1303705e-07 1.2357782e-07 -1.0827528e-08 -10.006412 0 Loop time of 7.04466 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0062458373 -10.0064121087 -10.0064121087 Force two-norm initial, final = 0.0493993 1.14458e-09 Force max component initial, final = 0.046483 3.24045e-10 Final line search alpha, max atom move = 0.5 1.62023e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8178 | 6.8178 | 6.8178 | 0.0 | 96.78 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 0.25 Comm | 0.053203 | 0.053203 | 0.053203 | 0.0 | 0.76 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.02 Other | | 0.1546 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 659963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659963 -10.010097 -10.010097 -7.145071 3.9985159 -4.8320432 -20.601686 -10.010097 0 660000 -10.010315 -10.010315 -0.26552166 -0.17384393 0.003633752 -0.62635479 -10.010315 0 660100 -10.010327 -10.010327 -0.0013251702 -0.10912824 0.016726203 0.088426526 -10.010327 0 660200 -10.010327 -10.010327 -0.029352206 -0.022871177 -0.056927513 -0.008257928 -10.010327 0 660300 -10.010327 -10.010327 -3.7674589e-05 -5.1183846e-05 7.6027471e-05 -0.00013786739 -10.010327 0 660400 -10.010327 -10.010327 0.00017843682 0.00022716255 0.00023206415 7.6083745e-05 -10.010327 0 660500 -10.010327 -10.010327 3.9800887e-06 2.5318338e-05 3.3143167e-05 -4.6521238e-05 -10.010327 0 660540 -10.010327 -10.010327 -1.8841863e-05 -5.7122992e-05 -5.1935031e-05 5.2532434e-05 -10.010327 0 Loop time of 3.56869 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0100972862 -10.0103269185 -10.0103269185 Force two-norm initial, final = 0.0576979 2.45353e-07 Force max component initial, final = 0.0540197 1.49725e-07 Final line search alpha, max atom move = 1 1.49725e-07 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4435 | 3.4435 | 3.4435 | 0.0 | 96.49 Neigh | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.49 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 0.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.02 Other | | 0.0788 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 660540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660540 -10.014322 -10.014322 -7.7643535 4.6333551 -5.7156477 -22.210768 -10.014322 0 660600 -10.014586 -10.014586 -0.016806206 -0.13757387 0.2244811 -0.13732585 -10.014586 0 660700 -10.014592 -10.014592 -0.065655467 -0.14650806 -0.093492105 0.043033761 -10.014592 0 660800 -10.014592 -10.014592 -0.015831554 0.026358391 -0.015403746 -0.058449306 -10.014592 0 660900 -10.014592 -10.014592 0.00025781645 -0.0098542126 -0.01182504 0.022452702 -10.014592 0 661000 -10.014592 -10.014592 0.0036285241 0.0043767375 0.0055148962 0.00099393865 -10.014592 0 661100 -10.014592 -10.014592 0.00043945211 0.0009865178 0.00064605759 -0.00031421905 -10.014592 0 661200 -10.014592 -10.014592 -4.2120076e-05 0.00047662517 0.00019031553 -0.00079330093 -10.014592 0 661249 -10.014592 -10.014592 -2.5026689e-07 1.3688556e-05 7.7018867e-06 -2.2141244e-05 -10.014592 0 Loop time of 4.64167 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0143220431 -10.0145922364 -10.0145922364 Force two-norm initial, final = 0.0626581 2.93461e-07 Force max component initial, final = 0.0582223 5.80431e-08 Final line search alpha, max atom move = 0.5 2.90215e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4902 | 4.4902 | 4.4902 | 0.0 | 96.74 Neigh | 0.012655 | 0.012655 | 0.012655 | 0.0 | 0.27 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 0.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.02 Other | | 0.1018 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 661249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661249 -10.018502 -10.018502 -7.6355697 5.4051867 -6.5155227 -21.796373 -10.018502 0 661300 -10.018748 -10.018748 0.28118717 0.07700994 0.87696081 -0.11040924 -10.018748 0 661400 -10.018755 -10.018755 0.52887926 0.60647475 0.41893956 0.56122347 -10.018755 0 661500 -10.018757 -10.018757 0.15661417 0.22511826 -0.0013920674 0.24611632 -10.018757 0 661600 -10.018759 -10.018759 0.093334932 0.059990489 0.11641808 0.10359623 -10.018759 0 661700 -10.01876 -10.01876 -0.015957865 -0.014897197 0.015872686 -0.048849083 -10.01876 0 661800 -10.01876 -10.01876 0.017386414 0.0075226751 0.02117014 0.023466426 -10.01876 0 661900 -10.01876 -10.01876 -0.005717685 -0.010917541 -0.0063668732 0.00013135912 -10.01876 0 662000 -10.01876 -10.01876 0.00044660857 9.6858141e-05 -0.00047660998 0.0017195775 -10.01876 0 662100 -10.01876 -10.01876 -0.001074192 -0.0011030229 -0.0012079613 -0.00091159183 -10.01876 0 662200 -10.01876 -10.01876 -1.9405223e-05 9.957147e-05 0.00062202324 -0.00077981038 -10.01876 0 662214 -10.01876 -10.01876 7.0986902e-05 4.249419e-05 0.00015164971 1.8816803e-05 -10.01876 0 Loop time of 5.93424 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0185015447 -10.0187603136 -10.0187603136 Force two-norm initial, final = 0.0625396 4.8727e-07 Force max component initial, final = 0.0571186 3.97334e-07 Final line search alpha, max atom move = 1 3.97334e-07 Iterations, force evaluations = 965 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7379 | 5.7379 | 5.7379 | 0.0 | 96.69 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.31 Comm | 0.045742 | 0.045742 | 0.045742 | 0.0 | 0.77 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.02 Other | | 0.1309 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 662214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662214 -10.021959 -10.021959 -5.9755806 6.1213608 -6.7219394 -17.326163 -10.021959 0 662300 -10.022127 -10.022127 0.48672157 0.57496151 0.55739743 0.32780576 -10.022127 0 662400 -10.022128 -10.022128 -0.25093718 -0.23352758 -0.21954714 -0.29973683 -10.022128 0 662500 -10.022129 -10.022129 0.077377139 0.012696093 0.017048641 0.20238668 -10.022129 0 662600 -10.022129 -10.022129 -0.046705955 -0.019706046 0.0499259 -0.17033772 -10.022129 0 662700 -10.022129 -10.022129 -0.055658731 -0.060462095 -0.045242928 -0.061271169 -10.022129 0 662800 -10.022129 -10.022129 -0.0064343895 -0.015616374 -0.010077949 0.006391154 -10.022129 0 662900 -10.022129 -10.022129 0.0057633635 -0.0020346897 -0.0030800416 0.022404822 -10.022129 0 663000 -10.022129 -10.022129 -0.00062867817 -0.0001527126 -0.00096761858 -0.00076570332 -10.022129 0 663100 -10.022129 -10.022129 -9.3173531e-05 -0.00015214286 -3.9374558e-05 -8.8003174e-05 -10.022129 0 663200 -10.022129 -10.022129 5.5978168e-06 -9.6966236e-06 -1.8095744e-05 4.4585818e-05 -10.022129 0 663300 -10.022129 -10.022129 -2.9512418e-07 -1.2723072e-06 -9.5856128e-07 1.345496e-06 -10.022129 0 663400 -10.022129 -10.022129 -1.084963e-08 1.1022911e-07 6.4882304e-07 -7.9160104e-07 -10.022129 0 663500 -10.022129 -10.022129 -6.4598353e-07 -6.6497891e-07 -6.3862306e-07 -6.3434864e-07 -10.022129 0 663600 -10.022129 -10.022129 -7.8372173e-09 -3.3038809e-07 -2.2233646e-07 5.292129e-07 -10.022129 0 663622 -10.022129 -10.022129 -2.6847332e-11 -4.6961897e-08 5.7259385e-08 -1.037803e-08 -10.022129 0 Loop time of 8.83227 on 1 procs for 1408 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 = -10.0219585175 -10.0221289892 -10.0221289892 Force two-norm initial, final = 0.0522711 1.38975e-09 Force max component initial, final = 0.0453909 2.36264e-10 Final line search alpha, max atom move = 0.5 1.18132e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5569 | 8.5569 | 8.5569 | 0.0 | 96.88 Neigh | 0.013411 | 0.013411 | 0.013411 | 0.0 | 0.15 Comm | 0.066681 | 0.066681 | 0.066681 | 0.0 | 0.75 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.02 Other | | 0.1935 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 663622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663622 -10.02378 -10.02378 -3.1699154 6.4332674 -6.5989346 -9.3440789 -10.02378 0 663700 -10.023827 -10.023827 0.090047617 -0.070868325 0.31772647 0.023284711 -10.023827 0 663800 -10.023829 -10.023829 -0.11921072 -0.077450328 -0.19648512 -0.083696725 -10.023829 0 663900 -10.023829 -10.023829 -0.008343775 0.0032801655 0.058547812 -0.086859302 -10.023829 0 664000 -10.023829 -10.023829 -0.0028551931 -0.0083900285 0.0010078303 -0.0011833813 -10.023829 0 664100 -10.023829 -10.023829 0.0037803144 -0.0054643215 0.01188187 0.0049233945 -10.023829 0 664200 -10.023829 -10.023829 5.6478971e-05 0.0001605868 0.00023839708 -0.00022954696 -10.023829 0 664300 -10.023829 -10.023829 2.8343944e-05 0.00038269549 -0.00022723669 -7.0426968e-05 -10.023829 0 664326 -10.023829 -10.023829 -2.106476e-05 -1.5384566e-05 -1.4831962e-05 -3.2977751e-05 -10.023829 0 Loop time of 4.85829 on 1 procs for 704 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.023780308 -10.0238292256 -10.0238292256 Force two-norm initial, final = 0.0347936 1.46191e-07 Force max component initial, final = 0.0244741 8.63792e-08 Final line search alpha, max atom move = 0.5 4.31896e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7104 | 4.7104 | 4.7104 | 0.0 | 96.96 Neigh | 0.0035641 | 0.0035641 | 0.0035641 | 0.0 | 0.07 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 0.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.1061 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 664326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664326 -10.023088 -10.023088 1.4837086 6.5928899 -5.7612286 3.6194644 -10.023088 0 664400 -10.023097 -10.023097 -0.1330998 -0.050631674 -0.21474675 -0.13392097 -10.023097 0 664500 -10.023097 -10.023097 -0.013436931 -0.018490058 -0.0064040459 -0.015416689 -10.023097 0 664600 -10.023097 -10.023097 -0.0040993988 -0.012831073 0.00021601196 0.00031686478 -10.023097 0 664700 -10.023097 -10.023097 0.003733535 0.0040837766 -0.0015043028 0.0086211312 -10.023097 0 664800 -10.023097 -10.023097 0.0042964539 0.00082170747 0.010050463 0.0020171908 -10.023097 0 664900 -10.023097 -10.023097 -0.00045143469 0.00028279565 1.8570563e-05 -0.0016556703 -10.023097 0 665000 -10.023097 -10.023097 -0.00037529366 -0.00057985219 -0.000289101 -0.00025692778 -10.023097 0 665100 -10.023097 -10.023097 3.9886429e-05 4.7756892e-05 6.4236144e-05 7.6662524e-06 -10.023097 0 665103 -10.023097 -10.023097 8.8345062e-06 -3.7597689e-06 2.2687654e-05 7.5756335e-06 -10.023097 0 Loop time of 5.03048 on 1 procs for 777 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 = -10.0230882504 -10.0230973948 -10.0230973948 Force two-norm initial, final = 0.0249053 6.63249e-08 Force max component initial, final = 0.0172662 5.94289e-08 Final line search alpha, max atom move = 1 5.94289e-08 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8798 | 4.8798 | 4.8798 | 0.0 | 97.01 Neigh | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.05 Comm | 0.037434 | 0.037434 | 0.037434 | 0.0 | 0.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.1099 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665103 -10.019525 -10.019525 6.8535673 6.0870191 -4.3454323 18.819115 -10.019525 0 665200 -10.019701 -10.019701 0.037356266 -0.42206815 0.44620583 0.087931117 -10.019701 0 665300 -10.019701 -10.019701 -0.10550157 -0.10964408 -0.14836174 -0.058498894 -10.019701 0 665400 -10.019701 -10.019701 -0.010254614 0.0001151531 -0.025143409 -0.0057355861 -10.019701 0 665500 -10.019701 -10.019701 0.0024387848 0.0013161706 0.0024412036 0.0035589802 -10.019701 0 665600 -10.019701 -10.019701 -0.00065619769 0.00010316047 -0.00031235468 -0.0017593989 -10.019701 0 665700 -10.019701 -10.019701 -3.2169816e-06 -1.576508e-05 -1.5049558e-05 2.1163693e-05 -10.019701 0 665800 -10.019701 -10.019701 2.6972298e-05 3.4075757e-05 3.7438838e-05 9.4023002e-06 -10.019701 0 665865 -10.019701 -10.019701 1.8744333e-07 1.2009736e-06 -8.8308928e-07 2.4444568e-07 -10.019701 0 Loop time of 5.85043 on 1 procs for 762 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 = -10.0195254144 -10.0197014189 -10.0197014189 Force two-norm initial, final = 0.0541941 5.85706e-09 Force max component initial, final = 0.0492881 3.14596e-09 Final line search alpha, max atom move = 1 3.14596e-09 Iterations, force evaluations = 762 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6611 | 5.6611 | 5.6611 | 0.0 | 96.76 Neigh | 0.016668 | 0.016668 | 0.016668 | 0.0 | 0.28 Comm | 0.042767 | 0.042767 | 0.042767 | 0.0 | 0.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.1288 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 665865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665865 -10.01362 -10.01362 11.592815 4.658336 -2.7436627 32.863771 -10.01362 0 665900 -10.014091 -10.014091 -0.27520031 0.22998668 -0.7736811 -0.28190651 -10.014091 0 666000 -10.014118 -10.014118 -0.19141421 -0.16619527 0.078615508 -0.48666286 -10.014118 0 666100 -10.01412 -10.01412 -0.33697448 -0.47702235 -0.41299031 -0.12091079 -10.01412 0 666200 -10.014121 -10.014121 -0.19369789 0.0033228172 -0.25732586 -0.32709062 -10.014121 0 666300 -10.014121 -10.014121 -0.039752233 -0.021861185 -0.13027982 0.032884302 -10.014121 0 666400 -10.014121 -10.014121 -0.0053861915 -0.0068074854 0.0069670966 -0.016318186 -10.014121 0 666500 -10.014121 -10.014121 0.0059615693 0.016077871 0.021146755 -0.019339918 -10.014121 0 666600 -10.014121 -10.014121 0.0037906703 0.0024008023 0.0072319319 0.0017392767 -10.014121 0 666700 -10.014121 -10.014121 1.7695957e-05 8.4180043e-05 6.7766588e-07 -3.1769837e-05 -10.014121 0 666745 -10.014121 -10.014121 -5.9171542e-06 -4.9187601e-05 -5.4710627e-05 8.6146765e-05 -10.014121 0 Loop time of 6.74553 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.013619743 -10.0141212811 -10.0141212811 Force two-norm initial, final = 0.0893505 2.97452e-07 Force max component initial, final = 0.0860914 2.25654e-07 Final line search alpha, max atom move = 1 2.25654e-07 Iterations, force evaluations = 880 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5312 | 6.5312 | 6.5312 | 0.0 | 96.82 Neigh | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.24 Comm | 0.048808 | 0.048808 | 0.048808 | 0.0 | 0.72 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.1482 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 666745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666745 -10.006441 -10.006441 14.533242 2.8417808 -1.3473085 42.105255 -10.006441 0 666800 -10.007208 -10.007208 -0.34456411 1.2770258 -1.0018874 -1.3088307 -10.007208 0 666900 -10.007235 -10.007235 0.082607536 0.010985806 0.10919089 0.12764591 -10.007235 0 667000 -10.007236 -10.007236 -0.039854873 -0.019185861 -0.065083565 -0.035295193 -10.007236 0 667100 -10.007236 -10.007236 0.00072937413 0.00098174261 0.00013959152 0.0010667883 -10.007236 0 667200 -10.007236 -10.007236 -0.0057186319 -0.0050057347 0.0031361 -0.015286261 -10.007236 0 667300 -10.007236 -10.007236 1.2121133e-05 1.6419743e-05 2.3415441e-05 -3.4717864e-06 -10.007236 0 667400 -10.007236 -10.007236 1.4295026e-08 -6.1791266e-09 -4.8422059e-09 5.390641e-08 -10.007236 0 667446 -10.007236 -10.007236 -1.2357076e-07 -8.1570196e-08 -1.4948089e-07 -1.3966119e-07 -10.007236 0 Loop time of 5.46497 on 1 procs for 701 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 = -10.0064411533 -10.0072358701 -10.0072358701 Force two-norm initial, final = 0.113357 5.77765e-10 Force max component initial, final = 0.110343 3.91927e-10 Final line search alpha, max atom move = 1 3.91927e-10 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2758 | 5.2758 | 5.2758 | 0.0 | 96.54 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 0.52 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.74 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.1192 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 667446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667446 -9.9989974 -9.9989974 15.73135 1.0807904 -0.34004386 46.453304 -9.9989974 0 667500 -9.9999088 -9.9999088 -2.3624964 -2.8888624 -2.4621223 -1.7365044 -9.9999088 0 667600 -9.9999285 -9.9999285 -0.093325494 0.056693664 -0.20805661 -0.12861354 -9.9999285 0 667700 -9.9999291 -9.9999291 0.29495252 0.22245943 0.43175269 0.23064545 -9.9999291 0 667800 -9.9999292 -9.9999292 -0.0007349569 0.00012428697 -0.00087169287 -0.0014574648 -9.9999292 0 667900 -9.9999292 -9.9999292 -0.0024390428 0.0042456164 -0.0070922028 -0.004470542 -9.9999292 0 668000 -9.9999292 -9.9999292 -0.0027377469 -0.0065295721 0.00097436401 -0.0026580327 -9.9999292 0 668100 -9.9999292 -9.9999292 0.0037445046 0.00029404384 0.0061703124 0.0047691577 -9.9999292 0 668200 -9.9999292 -9.9999292 0.0020643374 0.0042189709 0.0030591336 -0.0010850924 -9.9999292 0 668300 -9.9999292 -9.9999292 0.00073086943 0.00079653161 0.00064122875 0.00075484792 -9.9999292 0 668400 -9.9999292 -9.9999292 0.00060358382 0.00047373319 0.00062720753 0.00070981074 -9.9999292 0 668500 -9.9999292 -9.9999292 0.00015009699 -5.7010652e-05 0.00037132159 0.00013598003 -9.9999292 0 668503 -9.9999292 -9.9999292 7.3625481e-08 6.347705e-06 4.488667e-06 -1.0615495e-05 -9.9999292 0 Loop time of 8.21486 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 = -9.99899743245 -9.99992918362 -9.99992918362 Force two-norm initial, final = 0.124743 1.88934e-07 Force max component initial, final = 0.121798 4.45262e-08 Final line search alpha, max atom move = 0.5 2.22631e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9501 | 7.9501 | 7.9501 | 0.0 | 96.78 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 0.27 Comm | 0.059892 | 0.059892 | 0.059892 | 0.0 | 0.73 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.02 Other | | 0.1808 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 668503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668503 -9.9919156 -9.9919156 15.441262 -0.52178832 0.23275099 46.612823 -9.9919156 0 668600 -9.9928223 -9.9928223 -0.16909569 0.20990872 0.15623211 -0.87342792 -9.9928223 0 668700 -9.992827 -9.992827 -0.00025244998 0.16908765 -0.25320221 0.083357202 -9.992827 0 668800 -9.992828 -9.992828 0.23154937 0.071917904 0.25258912 0.37014109 -9.992828 0 668900 -9.9928288 -9.9928288 -0.028446946 -0.048369522 -0.029336564 -0.0076347519 -9.9928288 0 669000 -9.9928288 -9.9928288 0.03198119 -0.025794154 0.053502173 0.068235551 -9.9928288 0 669100 -9.9928288 -9.9928288 0.016643614 0.031045463 0.011535392 0.007349987 -9.9928288 0 669200 -9.9928288 -9.9928288 -0.0012325544 0.00040832721 -0.00087661078 -0.0032293795 -9.9928288 0 669229 -9.9928288 -9.9928288 3.0110264e-07 -6.2748969e-06 1.0737526e-05 -3.5593211e-06 -9.9928288 0 Loop time of 5.52179 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99191558241 -9.99282879822 -9.99282879822 Force two-norm initial, final = 0.125111 4.17287e-07 Force max component initial, final = 0.122284 7.47454e-08 Final line search alpha, max atom move = 0.5 3.73727e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 96.50 Neigh | 0.028434 | 0.028434 | 0.028434 | 0.0 | 0.51 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.1222 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 669229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669229 -9.9855134 -9.9855134 14.278877 -1.4494634 0.44915461 43.836939 -9.9855134 0 669300 -9.9862999 -9.9862999 -0.31622512 -0.15489351 0.13537475 -0.92915659 -9.9862999 0 669400 -9.9863127 -9.9863127 -0.23566806 -0.031638792 -0.52558162 -0.14978378 -9.9863127 0 669500 -9.986313 -9.986313 -0.054600741 -0.11477641 0.018746171 -0.067771988 -9.986313 0 669600 -9.9863131 -9.9863131 0.023322553 0.0412608 0.037317287 -0.0086104282 -9.9863131 0 669700 -9.9863131 -9.9863131 0.0015869629 0.0016457044 -0.0010280336 0.0041432179 -9.9863131 0 669800 -9.9863131 -9.9863131 2.9418063e-05 -2.7133344e-05 7.6443288e-05 3.8944247e-05 -9.9863131 0 669900 -9.9863131 -9.9863131 1.2700698e-06 2.502002e-06 7.1504575e-08 1.2367028e-06 -9.9863131 0 669940 -9.9863131 -9.9863131 7.2262816e-10 -1.3499236e-07 1.6864584e-07 -3.1485586e-08 -9.9863131 0 Loop time of 5.60299 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 = -9.98551338633 -9.9863131316 -9.9863131316 Force two-norm initial, final = 0.117701 7.30083e-10 Force max component initial, final = 0.115066 4.42887e-10 Final line search alpha, max atom move = 0.5 2.21444e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4062 | 5.4062 | 5.4062 | 0.0 | 96.49 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 0.56 Comm | 0.041782 | 0.041782 | 0.041782 | 0.0 | 0.75 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.1228 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 669940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669940 -9.9847563 -9.9847563 3.1584697 0.85617393 -0.99177646 9.6110116 -9.9847563 0 670000 -9.9847977 -9.9847977 0.0189684 -0.088963703 0.043907495 0.10196141 -9.9847977 0 670100 -9.9847987 -9.9847987 0.13439765 0.16515039 0.047480072 0.1905625 -9.9847987 0 670200 -9.9847987 -9.9847987 0.014996473 0.015106746 0.031026876 -0.0011442026 -9.9847987 0 670300 -9.9847987 -9.9847987 2.0915566e-05 -0.00064747222 -0.0015736226 0.0022838415 -9.9847987 0 670400 -9.9847987 -9.9847987 -0.00017278711 -0.00020974732 -7.9953662e-05 -0.00022866033 -9.9847987 0 670500 -9.9847987 -9.9847987 7.0462951e-05 6.4138105e-05 8.0215055e-05 6.7035691e-05 -9.9847987 0 670600 -9.9847987 -9.9847987 -3.167372e-07 -1.9426604e-06 3.5608823e-07 6.3636056e-07 -9.9847987 0 670646 -9.9847987 -9.9847987 3.7542537e-09 6.4845062e-09 3.2638151e-09 1.5144396e-09 -9.9847987 0 Loop time of 5.49139 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 = -9.98475633002 -9.98479872393 -9.98479872393 Force two-norm initial, final = 0.0260182 1.52753e-09 Force max component initial, final = 0.0252413 2.78994e-10 Final line search alpha, max atom move = 0.5 1.39497e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3214 | 5.3214 | 5.3214 | 0.0 | 96.91 Neigh | 0.0089822 | 0.0089822 | 0.0089822 | 0.0 | 0.16 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 670646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670646 -9.9783964 -9.9783964 12.743235 -1.784999 0.45291166 39.561793 -9.9783964 0 670700 -9.9790283 -9.9790283 0.23196867 -0.049728126 0.70511345 0.040520683 -9.9790283 0 670800 -9.9790463 -9.9790463 0.077815989 -0.025424109 0.056113172 0.2027589 -9.9790463 0 670900 -9.9790467 -9.9790467 0.16656854 0.098547273 0.19089621 0.21026213 -9.9790467 0 671000 -9.9790469 -9.9790469 -0.053993785 -0.057211232 -0.062142702 -0.042627419 -9.9790469 0 671100 -9.9790469 -9.9790469 -0.0062737866 -0.0090196483 -0.0078782032 -0.0019235082 -9.9790469 0 671200 -9.9790469 -9.9790469 -0.00097528988 -0.0032962272 0.00047005088 -9.9693305e-05 -9.9790469 0 671300 -9.9790469 -9.9790469 -0.00066820427 -0.0032495111 0.0037349862 -0.0024900878 -9.9790469 0 671400 -9.9790469 -9.9790469 0.00078089317 0.0010876592 0.0013111398 -5.6119545e-05 -9.9790469 0 671500 -9.9790469 -9.9790469 0.0015593094 0.0016645117 0.0015219308 0.0014914858 -9.9790469 0 671600 -9.9790469 -9.9790469 0.00013570432 0.00010779195 0.00012963552 0.00016968548 -9.9790469 0 671700 -9.9790469 -9.9790469 -3.1510731e-06 -9.3086931e-06 -1.1031942e-05 1.0887416e-05 -9.9790469 0 671708 -9.9790469 -9.9790469 -7.5650159e-08 4.0912484e-06 5.0143185e-06 -9.3325174e-06 -9.9790469 0 Loop time of 8.18287 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 = -9.97839642623 -9.97904690475 -9.97904690475 Force two-norm initial, final = 0.106279 3.34604e-08 Force max component initial, final = 0.103914 2.45127e-08 Final line search alpha, max atom move = 0.5 1.22564e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9145 | 7.9145 | 7.9145 | 0.0 | 96.72 Neigh | 0.026647 | 0.026647 | 0.026647 | 0.0 | 0.33 Comm | 0.060044 | 0.060044 | 0.060044 | 0.0 | 0.73 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.02 Other | | 0.1801 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 671708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671708 -9.9736528 -9.9736528 10.83924 -2.0110771 0.41346196 34.115335 -9.9736528 0 671800 -9.9741274 -9.9741274 -0.1415882 0.57405931 0.13550824 -1.1343322 -9.9741274 0 671900 -9.9741352 -9.9741352 -0.3262892 0.10399527 -0.75610566 -0.3267572 -9.9741352 0 672000 -9.9741372 -9.9741372 0.066524516 -0.3403379 0.20418153 0.33572992 -9.9741372 0 672100 -9.9741395 -9.9741395 -0.074986134 -0.048748452 0.039095503 -0.21530545 -9.9741395 0 672200 -9.9741401 -9.9741401 -0.037459211 -0.019875606 0.039026358 -0.13152839 -9.9741401 0 672300 -9.9741402 -9.9741402 -0.021014854 -0.038553485 -0.026801206 0.0023101288 -9.9741402 0 672400 -9.9741402 -9.9741402 0.0091772997 0.020937338 0.015593799 -0.0089992384 -9.9741402 0 672500 -9.9741402 -9.9741402 -0.0031241299 -0.0012802353 -0.0016833406 -0.0064088139 -9.9741402 0 672600 -9.9741402 -9.9741402 -4.4833208e-06 2.5381042e-06 4.4477938e-06 -2.043586e-05 -9.9741402 0 672700 -9.9741402 -9.9741402 1.781229e-05 5.2615864e-05 5.4510893e-05 -5.3689887e-05 -9.9741402 0 672730 -9.9741402 -9.9741402 7.5233088e-06 1.2429157e-05 1.1585091e-05 -1.4443217e-06 -9.9741402 0 Loop time of 7.89875 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 = -9.97365283466 -9.97414023566 -9.97414023566 Force two-norm initial, final = 0.0917118 4.50054e-08 Force max component initial, final = 0.0896537 3.26797e-08 Final line search alpha, max atom move = 1 3.26797e-08 Iterations, force evaluations = 1022 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6505 | 7.6505 | 7.6505 | 0.0 | 96.86 Neigh | 0.014614 | 0.014614 | 0.014614 | 0.0 | 0.19 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 0.72 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.1749 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672730 -9.9697274 -9.9697274 8.867912 -2.1687983 0.32167945 28.450855 -9.9697274 0 672800 -9.9700659 -9.9700659 0.48955641 0.11986776 -0.36615916 1.7149606 -9.9700659 0 672900 -9.9700698 -9.9700698 0.040993361 0.040735047 0.094383901 -0.012138865 -9.9700698 0 673000 -9.97007 -9.97007 -0.029972204 0.0061436932 -0.132205 0.036144699 -9.97007 0 673100 -9.9700701 -9.9700701 -0.0081258229 0.032491853 0.037838685 -0.094708006 -9.9700701 0 673200 -9.9700701 -9.9700701 -0.00078824489 -0.0022038257 0.00047799195 -0.00063890087 -9.9700701 0 673300 -9.9700701 -9.9700701 -5.0067601e-05 0.00010595327 0.0010239943 -0.0012801504 -9.9700701 0 673400 -9.9700701 -9.9700701 0.00060679628 0.0017621087 0.00044932191 -0.00039104174 -9.9700701 0 673500 -9.9700701 -9.9700701 -0.00016355114 -7.6017128e-05 -0.00023682247 -0.00017781382 -9.9700701 0 673600 -9.9700701 -9.9700701 -2.1052956e-05 -5.8116523e-05 -4.5464146e-05 4.04218e-05 -9.9700701 0 673700 -9.9700701 -9.9700701 4.8316115e-06 -4.7513032e-06 8.6187198e-06 1.0627418e-05 -9.9700701 0 673794 -9.9700701 -9.9700701 -2.1665463e-07 -4.4347333e-07 -2.0483488e-07 -1.655679e-09 -9.9700701 0 Loop time of 8.20211 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 = -9.96972735071 -9.97007009996 -9.97007009996 Force two-norm initial, final = 0.0765723 1.42617e-09 Force max component initial, final = 0.0748011 1.16644e-09 Final line search alpha, max atom move = 0.5 5.8322e-10 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9483 | 7.9483 | 7.9483 | 0.0 | 96.91 Neigh | 0.010699 | 0.010699 | 0.010699 | 0.0 | 0.13 Comm | 0.059233 | 0.059233 | 0.059233 | 0.0 | 0.72 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.02 Other | | 0.1823 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 673794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673794 -9.9665848 -9.9665848 7.1163717 -1.9450843 0.38094471 22.913255 -9.9665848 0 673800 -9.9667307 -9.9667307 -4.8667725 -6.5364117 -5.9504285 -2.1134772 -9.9667307 0 673900 -9.9668034 -9.9668034 -0.15529227 -0.37212326 -0.48402977 0.39027622 -9.9668034 0 674000 -9.9668083 -9.9668083 -0.17704464 0.021340487 -0.4169818 -0.13549262 -9.9668083 0 674100 -9.9668089 -9.9668089 0.010444978 0.16419074 -0.069519136 -0.063336672 -9.9668089 0 674200 -9.9668091 -9.9668091 0.038247648 0.0018361422 0.064023845 0.048882957 -9.9668091 0 674300 -9.9668091 -9.9668091 -0.034376147 -0.0068691785 -0.055395611 -0.040863652 -9.9668091 0 674400 -9.9668091 -9.9668091 0.010701888 0.0071586862 0.01524338 0.0097035974 -9.9668091 0 674500 -9.9668091 -9.9668091 0.0023362596 0.0022655302 0.0021883182 0.0025549302 -9.9668091 0 674528 -9.9668091 -9.9668091 -0.00025465695 -0.00048522735 4.7887323e-05 -0.00032663083 -9.9668091 0 Loop time of 5.60864 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 = -9.96658476272 -9.96680913259 -9.96680913259 Force two-norm initial, final = 0.0617121 2.0626e-06 Force max component initial, final = 0.0602649 1.27665e-06 Final line search alpha, max atom move = 1 1.27665e-06 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4335 | 5.4335 | 5.4335 | 0.0 | 96.88 Neigh | 0.0092275 | 0.0092275 | 0.0092275 | 0.0 | 0.16 Comm | 0.040722 | 0.040722 | 0.040722 | 0.0 | 0.73 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.02 Other | | 0.124 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674528 -9.9641871 -9.9641871 5.4793955 -1.4081213 0.32363046 17.522677 -9.9641871 0 674600 -9.9643149 -9.9643149 -0.43591388 -0.7237332 -0.020569425 -0.56343902 -9.9643149 0 674700 -9.9643175 -9.9643175 -0.08809348 -0.057320269 -0.099564012 -0.10739616 -9.9643175 0 674800 -9.9643184 -9.9643184 -0.13458456 -0.019465765 -0.21343129 -0.17085664 -9.9643184 0 674900 -9.9643197 -9.9643197 -0.0017617646 0.014650433 0.0064864886 -0.026422215 -9.9643197 0 675000 -9.9643199 -9.9643199 -0.014657231 -0.016560813 -0.012897379 -0.014513502 -9.9643199 0 675100 -9.9643199 -9.9643199 4.1299931e-05 -6.0009595e-05 -3.8611961e-05 0.00022252135 -9.9643199 0 675158 -9.9643199 -9.9643199 -8.1078034e-06 -1.2977117e-05 -9.820913e-06 -1.5253806e-06 -9.9643199 0 Loop time of 4.81283 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 = -9.96418707159 -9.96431988354 -9.96431988354 Force two-norm initial, final = 0.0471762 5.36374e-08 Force max component initial, final = 0.0461013 3.41512e-08 Final line search alpha, max atom move = 1 3.41512e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6588 | 4.6588 | 4.6588 | 0.0 | 96.80 Neigh | 0.011499 | 0.011499 | 0.011499 | 0.0 | 0.24 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 0.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1064 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 675158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675158 -9.9625075 -9.9625075 3.5667173 -1.412803 0.1071688 12.005786 -9.9625075 0 675200 -9.962569 -9.962569 -0.0013225384 -0.12379134 0.40466164 -0.28483791 -9.962569 0 675300 -9.9625716 -9.9625716 0.17970987 0.07694657 0.21331482 0.24886823 -9.9625716 0 675400 -9.9625718 -9.9625718 0.065130127 0.14638729 0.063064153 -0.014061059 -9.9625718 0 675500 -9.962572 -9.962572 0.023967235 -0.011415663 0.04056258 0.042754788 -9.962572 0 675600 -9.9625721 -9.9625721 0.010647776 0.013723085 0.0044883359 0.013731907 -9.9625721 0 675700 -9.9625721 -9.9625721 0.00021083102 -0.00076420421 0.00020618175 0.0011905155 -9.9625721 0 675800 -9.9625721 -9.9625721 0.00036852042 0.0014904314 0.00056656088 -0.00095143107 -9.9625721 0 675900 -9.9625721 -9.9625721 -8.2383672e-05 -0.00010704293 -4.2869291e-06 -0.00013582116 -9.9625721 0 675952 -9.9625721 -9.9625721 3.197704e-06 1.2726446e-05 -3.2010357e-06 6.7701909e-08 -9.9625721 0 Loop time of 6.09764 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.96250745196 -9.96257214766 -9.96257214766 Force two-norm initial, final = 0.0324539 4.33656e-08 Force max component initial, final = 0.0315944 3.34971e-08 Final line search alpha, max atom move = 0.5 1.67486e-08 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9112 | 5.9112 | 5.9112 | 0.0 | 96.94 Neigh | 0.0064919 | 0.0064919 | 0.0064919 | 0.0 | 0.11 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 0.72 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.02 Other | | 0.1347 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 675952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675952 -9.9615266 -9.9615266 2.3370929 -0.45009677 0.11736285 7.3440125 -9.9615266 0 676000 -9.9615483 -9.9615483 -0.078960421 -0.050352378 -0.11030413 -0.076224756 -9.9615483 0 676100 -9.9615496 -9.9615496 -0.03026781 -0.032421048 -0.037785223 -0.02059716 -9.9615496 0 676200 -9.9615499 -9.9615499 -0.019533148 -0.027238757 -0.0072093826 -0.024151306 -9.9615499 0 676300 -9.9615499 -9.9615499 -0.022745197 0.00061838188 -0.039961815 -0.028892157 -9.9615499 0 676400 -9.96155 -9.96155 0.012203374 0.0046669766 0.024150591 0.0077925541 -9.96155 0 676500 -9.96155 -9.96155 8.1045586e-05 0.00024468746 -0.00041467095 0.00041312024 -9.96155 0 676600 -9.96155 -9.96155 -0.00011573328 -0.00023101342 -1.0413738e-05 -0.00010577269 -9.96155 0 676663 -9.96155 -9.96155 4.0750274e-08 7.3195374e-06 -2.7557078e-06 -4.4415788e-06 -9.96155 0 Loop time of 5.44803 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 = -9.96152661854 -9.96154995862 -9.96154995862 Force two-norm initial, final = 0.0197304 3.32735e-08 Force max component initial, final = 0.0193297 1.92675e-08 Final line search alpha, max atom move = 0.5 9.63373e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2801 | 5.2801 | 5.2801 | 0.0 | 96.92 Neigh | 0.0066383 | 0.0066383 | 0.0066383 | 0.0 | 0.12 Comm | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.73 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.02 Other | | 0.1205 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 676663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676663 -9.9612304 -9.9612304 0.78208256 -0.025572527 0.08655513 2.2852651 -9.9612304 0 676700 -9.9612326 -9.9612326 -0.010792303 -0.014562971 0.016190305 -0.034004242 -9.9612326 0 676800 -9.9612327 -9.9612327 -0.011769489 -0.0042180527 -0.0047774541 -0.02631296 -9.9612327 0 676900 -9.9612327 -9.9612327 -0.017001956 -0.002086953 -0.023993121 -0.024925794 -9.9612327 0 677000 -9.9612327 -9.9612327 -0.0099424786 -0.0038517885 -0.019634808 -0.0063408388 -9.9612327 0 677100 -9.9612327 -9.9612327 1.5510157e-05 8.2899201e-05 -1.481622e-05 -2.155251e-05 -9.9612327 0 677106 -9.9612327 -9.9612327 0.00050405203 0.00046896115 0.00066176415 0.00038143078 -9.9612327 0 Loop time of 3.41966 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96123036148 -9.96123269595 -9.96123269595 Force two-norm initial, final = 0.00613456 2.37695e-06 Force max component initial, final = 0.00601556 1.74204e-06 Final line search alpha, max atom move = 1 1.74204e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3171 | 3.3171 | 3.3171 | 0.0 | 97.00 Neigh | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.05 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Other | | 0.07563 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 677106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677106 -9.9616057 -9.9616057 -0.91409079 0.065824146 -0.11151707 -2.6965794 -9.9616057 0 677200 -9.9616087 -9.9616087 -0.029894248 0.022897465 -0.067374352 -0.045205857 -9.9616087 0 677300 -9.9616088 -9.9616088 0.014449226 0.0081049513 0.0098557091 0.025387017 -9.9616088 0 677400 -9.9616088 -9.9616088 0.0029326812 0.008536622 -0.0018868076 0.0021482293 -9.9616088 0 677500 -9.9616088 -9.9616088 0.0090620247 0.0046522833 0.010196178 0.012337613 -9.9616088 0 677600 -9.9616088 -9.9616088 3.9846731e-05 2.1726015e-05 2.6606658e-05 7.120752e-05 -9.9616088 0 677700 -9.9616088 -9.9616088 2.5347455e-06 6.8854984e-06 -9.1934846e-06 9.9122226e-06 -9.9616088 0 677800 -9.9616088 -9.9616088 5.7101971e-07 1.1872191e-06 -1.6094563e-07 6.8678567e-07 -9.9616088 0 677848 -9.9616088 -9.9616088 4.2288751e-07 1.3190244e-06 -5.7768473e-07 5.2732291e-07 -9.9616088 0 Loop time of 5.7347 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96160565664 -9.96160878886 -9.96160878886 Force two-norm initial, final = 0.0072316 4.14319e-09 Force max component initial, final = 0.00709853 3.47208e-09 Final line search alpha, max atom move = 1 3.47208e-09 Iterations, force evaluations = 742 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5641 | 5.5641 | 5.5641 | 0.0 | 97.03 Neigh | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.04 Comm | 0.041278 | 0.041278 | 0.041278 | 0.0 | 0.72 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.01 Other | | 0.1262 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 677848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677848 -9.9626633 -9.9626633 -2.0677444 0.74704717 0.15381195 -7.1040924 -9.9626633 0 677900 -9.9626861 -9.9626861 -0.30301809 0.42217441 -0.52809963 -0.80312904 -9.9626861 0 678000 -9.9626873 -9.9626873 0.022943639 0.016862843 0.062970602 -0.011002528 -9.9626873 0 678100 -9.9626873 -9.9626873 -0.0034238497 -0.0086055025 -0.011263608 0.0095975616 -9.9626873 0 678200 -9.9626873 -9.9626873 -0.0007013839 -0.00044101977 -0.00060983729 -0.0010532946 -9.9626873 0 678263 -9.9626873 -9.9626873 -8.223301e-05 -0.00030697869 -0.00041437044 0.0004746501 -9.9626873 0 Loop time of 3.3142 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96266329196 -9.96268732997 -9.96268732997 Force two-norm initial, final = 0.019177 1.88313e-06 Force max component initial, final = 0.0187002 1.24943e-06 Final line search alpha, max atom move = 1 1.24943e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2103 | 3.2103 | 3.2103 | 0.0 | 96.86 Neigh | 0.0061288 | 0.0061288 | 0.0061288 | 0.0 | 0.18 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Other | | 0.07329 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 678263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678263 -9.9644159 -9.9644159 -3.6517642 1.020646 -0.2133046 -11.762634 -9.9644159 0 678300 -9.9644795 -9.9644795 0.15327595 -0.76801795 0.7288061 0.49903971 -9.9644795 0 678400 -9.9644825 -9.9644825 0.018630515 0.028854907 0.010692365 0.016344275 -9.9644825 0 678500 -9.9644825 -9.9644825 -0.0055534584 -0.0079862807 -0.0011954972 -0.0074785974 -9.9644825 0 678600 -9.9644825 -9.9644825 0.00015253701 -8.8271926e-05 -7.7193092e-05 0.00062307605 -9.9644825 0 678622 -9.9644825 -9.9644825 -2.6200465e-07 5.7850252e-06 -1.0685981e-05 4.1149418e-06 -9.9644825 0 Loop time of 2.72464 on 1 procs for 359 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 = -9.96441594575 -9.96448249568 -9.96448249568 Force two-norm initial, final = 0.0316859 8.31801e-07 Force max component initial, final = 0.0309597 1.64133e-07 Final line search alpha, max atom move = 0.5 8.20667e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6352 | 2.6352 | 2.6352 | 0.0 | 96.72 Neigh | 0.0085902 | 0.0085902 | 0.0085902 | 0.0 | 0.32 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 0.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Other | | 0.06012 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 678622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678622 -9.9668901 -9.9668901 -5.0037044 1.3530978 -0.25578609 -16.108425 -9.9668901 0 678700 -9.9670179 -9.9670179 -0.126946 -0.42002019 -0.15728702 0.1964692 -9.9670179 0 678800 -9.9670185 -9.9670185 -0.028822127 -0.0905859 -0.037354871 0.041474389 -9.9670185 0 678900 -9.9670187 -9.9670187 -0.020334645 -0.059978006 -0.025327108 0.024301178 -9.9670187 0 679000 -9.9670188 -9.9670188 -0.0017976627 0.01272056 -0.0017087734 -0.016404774 -9.9670188 0 679100 -9.9670188 -9.9670188 -0.009446597 -0.0073679261 -0.011983992 -0.0089878729 -9.9670188 0 679200 -9.9670188 -9.9670188 0.0012573348 0.00029713095 -0.0020241923 0.0054990657 -9.9670188 0 679300 -9.9670188 -9.9670188 0.00023290862 0.0002783197 0.00026917572 0.00015123044 -9.9670188 0 679400 -9.9670188 -9.9670188 -3.6876968e-06 6.468058e-06 -1.7767276e-05 2.361273e-07 -9.9670188 0 679430 -9.9670188 -9.9670188 -1.2613393e-06 -8.1929401e-06 5.8910103e-06 -1.4820881e-06 -9.9670188 0 Loop time of 6.19514 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 = -9.96689006232 -9.96701877344 -9.96701877344 Force two-norm initial, final = 0.0433938 2.71119e-08 Force max component initial, final = 0.0423903 2.15545e-08 Final line search alpha, max atom move = 1 2.15545e-08 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9928 | 5.9928 | 5.9928 | 0.0 | 96.73 Neigh | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.34 Comm | 0.045122 | 0.045122 | 0.045122 | 0.0 | 0.73 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.1348 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 679430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679430 -9.9701164 -9.9701164 -6.4824383 1.5539421 -0.35276816 -20.648489 -9.9701164 0 679500 -9.9703232 -9.9703232 -0.30025375 -0.83164794 -0.54866379 0.47955047 -9.9703232 0 679600 -9.9703296 -9.9703296 0.36354934 0.40162264 0.36857025 0.32045512 -9.9703296 0 679700 -9.9703299 -9.9703299 0.11459757 0.10833324 0.11198892 0.12347054 -9.9703299 0 679800 -9.97033 -9.97033 0.057380048 0.060478714 0.023032379 0.088629052 -9.97033 0 679900 -9.97033 -9.97033 -0.070027223 -0.07546254 -0.040735636 -0.093883494 -9.97033 0 680000 -9.97033 -9.97033 5.6423754e-05 0.00064568703 -0.00060054745 0.00012413167 -9.97033 0 680100 -9.97033 -9.97033 1.688376e-05 1.5121868e-05 3.4885772e-05 6.4364113e-07 -9.97033 0 680136 -9.97033 -9.97033 -4.1985386e-09 -1.9476728e-08 -4.2369428e-08 4.925054e-08 -9.97033 0 Loop time of 5.45896 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 = -9.9701163965 -9.97033003368 -9.97033003368 Force two-norm initial, final = 0.0555702 1.25951e-08 Force max component initial, final = 0.0543243 3.27683e-09 Final line search alpha, max atom move = 0.5 1.63841e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 96.56 Neigh | 0.025549 | 0.025549 | 0.025549 | 0.0 | 0.47 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.02 Other | | 0.1206 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 680136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680136 -9.9741309 -9.9741309 -7.9582027 1.6126308 -0.49908595 -24.988153 -9.9741309 0 680200 -9.9744448 -9.9744448 0.045855771 0.29218056 0.0007217454 -0.15533499 -9.9744448 0 680300 -9.9744493 -9.9744493 0.080142233 0.032444816 0.15840338 0.0495785 -9.9744493 0 680400 -9.9744494 -9.9744494 0.088589573 0.17849162 0.055683368 0.031593734 -9.9744494 0 680500 -9.9744498 -9.9744498 -0.039144526 -0.20427964 0.025956008 0.060890052 -9.9744498 0 680600 -9.9744502 -9.9744502 0.060536275 -0.0091668643 0.11051965 0.080256035 -9.9744502 0 680700 -9.9744502 -9.9744502 0.00091841807 -0.010472781 0.039230324 -0.026002289 -9.9744502 0 680800 -9.9744502 -9.9744502 -0.026433457 -0.018724806 -0.016601007 -0.043974559 -9.9744502 0 680900 -9.9744502 -9.9744502 0.0033937389 0.0024189182 0.0043030113 0.0034592871 -9.9744502 0 681000 -9.9744502 -9.9744502 -0.001074951 -0.0014368201 -0.00037160279 -0.0014164302 -9.9744502 0 681100 -9.9744502 -9.9744502 8.2514888e-05 -2.8957328e-06 0.00014367289 0.00010676751 -9.9744502 0 681200 -9.9744502 -9.9744502 4.0520319e-06 2.5572777e-06 3.8166931e-06 5.7821249e-06 -9.9744502 0 681300 -9.9744502 -9.9744502 7.1941542e-07 4.6709489e-07 5.8412017e-07 1.1070312e-06 -9.9744502 0 681332 -9.9744502 -9.9744502 1.8766324e-07 1.8748476e-07 2.2195787e-07 1.5354708e-07 -9.9744502 0 Loop time of 9.20943 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97413089923 -9.97445024266 -9.97445024266 Force two-norm initial, final = 0.0672004 8.71784e-10 Force max component initial, final = 0.0657207 5.83564e-10 Final line search alpha, max atom move = 1 5.83564e-10 Iterations, force evaluations = 1196 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9199 | 8.9199 | 8.9199 | 0.0 | 96.86 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 0.20 Comm | 0.067109 | 0.067109 | 0.067109 | 0.0 | 0.73 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.2025 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 681332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681332 -9.9789663 -9.9789663 -9.320376 1.574574 -0.46609592 -29.069606 -9.9789663 0 681400 -9.9793977 -9.9793977 0.37207601 0.29475635 0.56790651 0.25356517 -9.9793977 0 681500 -9.9794088 -9.9794088 -0.14097931 0.056804407 -0.30927406 -0.17046827 -9.9794088 0 681600 -9.979409 -9.979409 0.093017239 0.046634952 0.15564296 0.076773811 -9.979409 0 681700 -9.9794091 -9.9794091 0.010943394 0.011270014 0.0020552112 0.019504956 -9.9794091 0 681800 -9.9794091 -9.9794091 0.0017144618 -0.00047317242 0.0031990402 0.0024175175 -9.9794091 0 681900 -9.9794091 -9.9794091 0.0021934596 0.0050354238 0.00023688785 0.0013080672 -9.9794091 0 681979 -9.9794091 -9.9794091 -0.00023075871 -0.00038588958 -0.00084064665 0.00053426012 -9.9794091 0 Loop time of 4.9661 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97896625593 -9.97940914068 -9.97940914068 Force two-norm initial, final = 0.0781288 2.81742e-06 Force max component initial, final = 0.0764255 2.20922e-06 Final line search alpha, max atom move = 1 2.20922e-06 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.796 | 4.796 | 4.796 | 0.0 | 96.57 Neigh | 0.0229 | 0.0229 | 0.0229 | 0.0 | 0.46 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.1094 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 681979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681979 -9.9846339 -9.9846339 -10.527115 1.4952588 -0.26813223 -32.80847 -9.9846339 0 682000 -9.9851319 -9.9851319 1.4848735 4.3635339 9.861913 -9.7708262 -9.9851319 0 682100 -9.9852064 -9.9852064 -0.4069819 -0.41108992 -0.091867871 -0.7179879 -9.9852064 0 682200 -9.9852104 -9.9852104 0.21229901 0.13713013 0.46753519 0.032231707 -9.9852104 0 682300 -9.9852114 -9.9852114 0.18055641 0.27380625 0.13946274 0.12840024 -9.9852114 0 682400 -9.9852123 -9.9852123 0.0011496433 -0.019643301 0.01375464 0.0093375905 -9.9852123 0 682500 -9.9852124 -9.9852124 0.019325836 -0.0062540776 -0.020956807 0.085188393 -9.9852124 0 682600 -9.9852124 -9.9852124 0.0015590914 -0.026522855 0.039087691 -0.0078875615 -9.9852124 0 682700 -9.9852124 -9.9852124 0.010156188 0.018197031 0.019834492 -0.0075629601 -9.9852124 0 682800 -9.9852124 -9.9852124 -0.00015887394 0.00028531623 0.00048690787 -0.0012488459 -9.9852124 0 682890 -9.9852124 -9.9852124 -5.9806305e-06 -3.5232932e-05 -3.0584672e-05 4.7875712e-05 -9.9852124 0 Loop time of 6.9771 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98463393484 -9.98521241128 -9.98521241128 Force two-norm initial, final = 0.088138 1.89559e-07 Force max component initial, final = 0.0862163 1.25813e-07 Final line search alpha, max atom move = 1 1.25813e-07 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7448 | 6.7448 | 6.7448 | 0.0 | 96.67 Neigh | 0.025376 | 0.025376 | 0.025376 | 0.0 | 0.36 Comm | 0.051332 | 0.051332 | 0.051332 | 0.0 | 0.74 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.1542 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 682890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682890 -9.9910996 -9.9910996 -11.851668 0.79970858 -0.24719597 -36.107516 -9.9910996 0 682900 -9.9916703 -9.9916703 4.5144317 1.3014143 6.9077259 5.3341549 -9.9916703 0 683000 -9.9918048 -9.9918048 -1.8077965 -3.2533789 0.48701532 -2.657026 -9.9918048 0 683100 -9.9918154 -9.9918154 0.064541921 0.12272105 0.078902108 -0.0079973957 -9.9918154 0 683200 -9.9918156 -9.9918156 0.060196881 0.27836613 0.0208015 -0.11857698 -9.9918156 0 683300 -9.9918157 -9.9918157 -0.0032666141 -0.0063196576 0.0083647703 -0.011844955 -9.9918157 0 683400 -9.9918157 -9.9918157 -0.0019848083 -0.0046559059 -0.0013314223 3.2903343e-05 -9.9918157 0 683500 -9.9918157 -9.9918157 0.00045465029 0.0003196602 0.00067055861 0.00037373207 -9.9918157 0 683599 -9.9918157 -9.9918157 8.7514115e-08 2.1895131e-06 2.8325892e-06 -4.75956e-06 -9.9918157 0 Loop time of 5.41998 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99109955597 -9.99181567558 -9.99181567558 Force two-norm initial, final = 0.0969223 5.27741e-08 Force max component initial, final = 0.0948379 1.25016e-08 Final line search alpha, max atom move = 0.5 6.25079e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2186 | 5.2186 | 5.2186 | 0.0 | 96.28 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 0.74 Comm | 0.041234 | 0.041234 | 0.041234 | 0.0 | 0.76 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.02 Other | | 0.1188 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 683599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683599 -9.998246 -9.998246 -12.73828 0.060055904 0.020854206 -38.295749 -9.998246 0 683600 -9.9982786 -9.9982786 5.3356055 8.4008497 8.1616463 -0.55567962 -9.9982786 0 683700 -9.9990549 -9.9990549 0.18881894 -0.73707049 0.091863475 1.2116638 -9.9990549 0 683800 -9.9990664 -9.9990664 0.0022559684 0.6815177 -0.79697566 0.12222586 -9.9990664 0 683900 -9.9990703 -9.9990703 -0.32818111 -0.36925572 -0.29428943 -0.32099819 -9.9990703 0 684000 -9.9990712 -9.9990712 0.038175786 0.0013509082 0.077899924 0.035276525 -9.9990712 0 684100 -9.9990712 -9.9990712 -0.0088026652 -0.0062169371 -0.016619276 -0.0035717827 -9.9990712 0 684200 -9.9990712 -9.9990712 -0.0011153712 -0.0028344078 0.0034490338 -0.0039607397 -9.9990712 0 684300 -9.9990712 -9.9990712 -0.0020051472 -0.0044087686 0.0052986435 -0.0069053166 -9.9990712 0 684400 -9.9990712 -9.9990712 -6.020422e-05 -5.8945561e-05 -8.2803219e-05 -3.886388e-05 -9.9990712 0 684500 -9.9990712 -9.9990712 -7.3336191e-07 -2.4661358e-06 -9.893513e-07 1.2554013e-06 -9.9990712 0 684516 -9.9990712 -9.9990712 -1.7063981e-07 -1.9663464e-07 -1.3423587e-07 -1.8104891e-07 -9.9990712 0 Loop time of 7.08381 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 = -9.99824602264 -9.99907121548 -9.99907121548 Force two-norm initial, final = 0.10278 9.45967e-10 Force max component initial, final = 0.100529 5.15823e-10 Final line search alpha, max atom move = 1 5.15823e-10 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8351 | 6.8351 | 6.8351 | 0.0 | 96.49 Neigh | 0.03859 | 0.03859 | 0.03859 | 0.0 | 0.54 Comm | 0.052695 | 0.052695 | 0.052695 | 0.0 | 0.74 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.02 Other | | 0.156 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 684516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684516 -10.005784 -10.005784 -13.126949 -1.1018998 0.5283743 -38.807322 -10.005784 0 684600 -10.006631 -10.006631 0.40353198 -0.057897252 0.93023637 0.3382568 -10.006631 0 684700 -10.00665 -10.00665 0.0026433496 -0.073541931 -0.024647537 0.10611952 -10.00665 0 684800 -10.00665 -10.00665 0.11974392 -0.025259383 0.15540075 0.2290904 -10.00665 0 684900 -10.00665 -10.00665 0.0046389503 0.0067844237 -0.01664752 0.023779948 -10.00665 0 685000 -10.00665 -10.00665 0.00014681146 -0.00048544096 0.00041019698 0.00051567835 -10.00665 0 685087 -10.00665 -10.00665 -4.5523951e-05 0.00019873786 -0.00017406216 -0.00016124756 -10.00665 0 Loop time of 4.43506 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0057844359 -10.0066502272 -10.0066502272 Force two-norm initial, final = 0.104215 8.14507e-07 Force max component initial, final = 0.101813 5.21036e-07 Final line search alpha, max atom move = 1 5.21036e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2675 | 4.2675 | 4.2675 | 0.0 | 96.22 Neigh | 0.035824 | 0.035824 | 0.035824 | 0.0 | 0.81 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 0.76 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.02 Other | | 0.09725 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 685087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685087 -10.013187 -10.013187 -12.634227 -2.6136066 1.3829684 -36.672044 -10.013187 0 685100 -10.013812 -10.013812 -1.007536 -0.18276933 0.18292946 -3.0227682 -10.013812 0 685200 -10.013965 -10.013965 0.043613764 1.2581313 -1.3232847 0.19599473 -10.013965 0 685300 -10.013968 -10.013968 0.14625478 0.19211354 -0.014321994 0.26097279 -10.013968 0 685400 -10.013968 -10.013968 0.00086797484 -0.00038816266 0.0043928084 -0.0014007212 -10.013968 0 685500 -10.013968 -10.013968 0.001435196 0.0016512945 0.001043599 0.0016106944 -10.013968 0 685600 -10.013968 -10.013968 -3.819359e-05 -0.00013126632 -6.8750671e-05 8.5436224e-05 -10.013968 0 685700 -10.013968 -10.013968 3.8356997e-08 1.468359e-07 5.8575167e-08 -9.0340072e-08 -10.013968 0 685800 -10.013968 -10.013968 -9.3797205e-08 -1.572208e-07 -1.4401679e-07 1.9845976e-08 -10.013968 0 685875 -10.013968 -10.013968 2.924007e-10 9.342943e-10 7.926314e-10 -8.497236e-10 -10.013968 0 Loop time of 6.24775 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.013187146 -10.0139681112 -10.0139681112 Force two-norm initial, final = 0.0987561 3.91357e-12 Force max component initial, final = 0.0961555 2.44822e-12 Final line search alpha, max atom move = 1 2.44822e-12 Iterations, force evaluations = 788 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0318 | 6.0318 | 6.0318 | 0.0 | 96.54 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 0.54 Comm | 0.045699 | 0.045699 | 0.045699 | 0.0 | 0.73 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.01 Other | | 0.1352 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 685875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685875 -10.01963 -10.01963 -10.844787 -4.407917 2.7216874 -30.84813 -10.01963 0 685900 -10.020125 -10.020125 2.6827267 3.4440469 4.193299 0.4108342 -10.020125 0 686000 -10.020183 -10.020183 -0.24875563 -0.59050377 -0.4394137 0.28365059 -10.020183 0 686100 -10.020185 -10.020185 -0.045834964 -0.34158234 0.42433037 -0.22025293 -10.020185 0 686200 -10.020185 -10.020185 -0.033279025 -0.026808719 -0.093704449 0.020676093 -10.020185 0 686300 -10.020185 -10.020185 0.00072121662 0.0020953153 0.00075967938 -0.00069134486 -10.020185 0 686352 -10.020185 -10.020185 3.8664771e-05 0.00013621623 0.00017499478 -0.00019521669 -10.020185 0 Loop time of 3.79978 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.019630487 -10.0201853899 -10.0201853899 Force two-norm initial, final = 0.0839399 1.16751e-06 Force max component initial, final = 0.0808426 5.11645e-07 Final line search alpha, max atom move = 1 5.11645e-07 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6557 | 3.6557 | 3.6557 | 0.0 | 96.21 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 0.83 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 0.75 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.02 Other | | 0.08307 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686352 -10.02413 -10.02413 -7.5250494 -6.0377737 4.5034014 -21.040776 -10.02413 0 686400 -10.024374 -10.024374 0.23697149 -0.50131334 1.8366606 -0.62443282 -10.024374 0 686500 -10.02438 -10.02438 -0.062198518 0.021376713 -0.013170995 -0.19480127 -10.02438 0 686600 -10.024381 -10.024381 -0.063716696 0.0517001 -0.10467961 -0.13817058 -10.024381 0 686700 -10.024381 -10.024381 -0.0044031399 0.014936559 -0.046505822 0.018359843 -10.024381 0 686800 -10.024381 -10.024381 -0.0087903248 -0.020276833 0.0024531072 -0.0085472486 -10.024381 0 686900 -10.024381 -10.024381 0.0015899098 0.0033265999 -0.00055857295 0.0020017025 -10.024381 0 686990 -10.024381 -10.024381 -4.7076258e-05 7.894159e-05 -0.00020705035 -1.3120014e-05 -10.024381 0 Loop time of 4.87513 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.024130477 -10.0243813257 -10.0243813257 Force two-norm initial, final = 0.0598392 5.88775e-07 Force max component initial, final = 0.0551171 5.42162e-07 Final line search alpha, max atom move = 1 5.42162e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7187 | 4.7187 | 4.7187 | 0.0 | 96.79 Neigh | 0.012798 | 0.012798 | 0.012798 | 0.0 | 0.26 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 0.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.1072 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 686990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686990 -10.025907 -10.025907 -2.9684382 -7.2685456 6.1782714 -7.8150403 -10.025907 0 687000 -10.025933 -10.025933 -0.43491767 1.1077341 -3.6146449 1.2021578 -10.025933 0 687100 -10.025943 -10.025943 0.11481791 0.32873879 0.34766097 -0.33194603 -10.025943 0 687200 -10.025944 -10.025944 0.12216258 0.17529009 0.26866208 -0.077464426 -10.025944 0 687300 -10.025944 -10.025944 0.027995841 0.033405048 0.045146386 0.0054360902 -10.025944 0 687400 -10.025944 -10.025944 4.6133582e-05 -0.02036101 -0.0067510071 0.027250417 -10.025944 0 687500 -10.025944 -10.025944 0.020015249 0.026296408 0.0097080504 0.024041288 -10.025944 0 687600 -10.025944 -10.025944 -0.00038132589 0.0028826978 -0.0099505536 0.0059238782 -10.025944 0 687700 -10.025944 -10.025944 -0.00080079269 -0.00026250048 -0.00062226005 -0.0015176175 -10.025944 0 687800 -10.025944 -10.025944 -0.00063788466 -0.00079386638 -0.00027005057 -0.00084973703 -10.025944 0 687900 -10.025944 -10.025944 -0.00011836157 0.00024174524 -0.00024177128 -0.00035505867 -10.025944 0 688000 -10.025944 -10.025944 1.7623274e-05 -1.3423091e-06 8.5893583e-05 -3.1681451e-05 -10.025944 0 688047 -10.025944 -10.025944 1.378661e-09 -5.1247249e-08 7.1564306e-08 -1.6181074e-08 -10.025944 0 Loop time of 8.13497 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 = -10.0259072243 -10.025943851 -10.025943851 Force two-norm initial, final = 0.032633 9.24348e-09 Force max component initial, final = 0.0204661 1.91412e-09 Final line search alpha, max atom move = 0.5 9.57059e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8917 | 7.8917 | 7.8917 | 0.0 | 97.01 Neigh | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.06 Comm | 0.058025 | 0.058025 | 0.058025 | 0.0 | 0.71 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.02 Other | | 0.179 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 688047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688047 -10.024937 -10.024937 1.748148 -7.8657678 7.6554448 5.4547671 -10.024937 0 688100 -10.024957 -10.024957 -0.074267013 -0.17194883 -0.062533242 0.011681036 -10.024957 0 688200 -10.024957 -10.024957 0.050749328 0.093825934 -0.012687251 0.071109302 -10.024957 0 688300 -10.024957 -10.024957 -0.0001179272 0.042453195 0.035843833 -0.078650809 -10.024957 0 688400 -10.024957 -10.024957 0.0097053363 0.19110755 -0.22628339 0.064291853 -10.024957 0 688500 -10.024957 -10.024957 -0.015941458 -0.022340465 -0.010080724 -0.015403184 -10.024957 0 688600 -10.024957 -10.024957 1.0576951e-05 0.0068904752 -0.0085043935 0.0016456492 -10.024957 0 688700 -10.024957 -10.024957 0.001589071 0.00066455729 0.0025153978 0.0015872579 -10.024957 0 688800 -10.024957 -10.024957 -0.00062711763 -0.0024397611 -0.0007780399 0.0013364482 -10.024957 0 688900 -10.024957 -10.024957 -0.00069394835 -0.00085434779 -0.0004024033 -0.00082509395 -10.024957 0 689000 -10.024957 -10.024957 7.2190509e-05 1.7875115e-05 0.00012468113 7.401528e-05 -10.024957 0 689100 -10.024957 -10.024957 -4.8089729e-06 -5.790008e-07 -1.1977822e-05 -1.8700962e-06 -10.024957 0 689115 -10.024957 -10.024957 7.7455676e-08 3.9550637e-07 9.4048751e-08 -2.571881e-07 -10.024957 0 Loop time of 8.24671 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 = -10.0249374259 -10.0249572692 -10.0249572692 Force two-norm initial, final = 0.032262 3.04282e-08 Force max component initial, final = 0.0205968 5.5369e-09 Final line search alpha, max atom move = 0.5 2.76845e-09 Iterations, force evaluations = 1068 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0022 | 8.0022 | 8.0022 | 0.0 | 97.04 Neigh | 0.0025027 | 0.0025027 | 0.0025027 | 0.0 | 0.03 Comm | 0.058517 | 0.058517 | 0.058517 | 0.0 | 0.71 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.02 Other | | 0.1819 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 689115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689115 -10.021979 -10.021979 5.580455 -7.6822515 8.3186474 16.104969 -10.021979 0 689200 -10.02211 -10.02211 -0.10129186 -0.10433735 -0.11918124 -0.080356992 -10.02211 0 689300 -10.022111 -10.022111 0.012909438 0.016029768 0.0046022452 0.018096299 -10.022111 0 689400 -10.022111 -10.022111 -0.00039395358 0.00024531177 -0.00075897706 -0.00066819544 -10.022111 0 689470 -10.022111 -10.022111 9.849963e-09 4.2981068e-07 1.3575363e-07 -5.3601442e-07 -10.022111 0 Loop time of 2.71574 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 = -10.02197944 -10.0221110678 -10.0221110678 Force two-norm initial, final = 0.0524183 3.92908e-08 Force max component initial, final = 0.0421739 7.4967e-09 Final line search alpha, max atom move = 0.5 3.74835e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.619 | 2.619 | 2.619 | 0.0 | 96.44 Neigh | 0.016724 | 0.016724 | 0.016724 | 0.0 | 0.62 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 0.75 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Other | | 0.0592 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 689470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689470 -10.018045 -10.018045 7.7617704 -6.7771885 8.1138599 21.94864 -10.018045 0 689500 -10.018255 -10.018255 0.46424163 0.46440499 -0.72539634 1.6537163 -10.018255 0 689600 -10.01828 -10.01828 0.051704229 0.067920552 0.074128533 0.013063602 -10.01828 0 689700 -10.01828 -10.01828 -0.079410257 -0.12650878 -0.038784822 -0.072937165 -10.01828 0 689800 -10.018281 -10.018281 0.026398147 0.02794662 0.015600374 0.035647449 -10.018281 0 689900 -10.018281 -10.018281 0.0047920563 -0.0090915947 -0.00019066423 0.023658428 -10.018281 0 690000 -10.018281 -10.018281 0.0097167802 -0.0016401982 0.022473253 0.0083172856 -10.018281 0 690100 -10.018281 -10.018281 0.0016138267 0.0021207694 0.0047179816 -0.0019972709 -10.018281 0 690174 -10.018281 -10.018281 -0.00010732366 -0.00025168452 -0.00028765 0.00021736353 -10.018281 0 Loop time of 5.42693 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180453949 -10.018280544 -10.018280544 Force two-norm initial, final = 0.0650976 1.64216e-06 Force max component initial, final = 0.0574873 7.53511e-07 Final line search alpha, max atom move = 0.5 3.76756e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2492 | 5.2492 | 5.2492 | 0.0 | 96.72 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.33 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.73 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.119 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690174 -10.01395 -10.01395 8.1283915 -5.9157143 7.3213353 22.979554 -10.01395 0 690200 -10.014182 -10.014182 1.3680644 5.8937912 1.4223162 -3.2119143 -10.014182 0 690300 -10.014212 -10.014212 -0.95222259 -1.0038449 -0.87478021 -0.97804267 -10.014212 0 690400 -10.014213 -10.014213 -0.026097635 -0.0041805719 0.084291978 -0.15840431 -10.014213 0 690500 -10.014213 -10.014213 0.069078107 0.13512665 0.055244498 0.016863169 -10.014213 0 690600 -10.014213 -10.014213 -0.00069931246 0.0083361064 -0.011728502 0.001294458 -10.014213 0 690700 -10.014213 -10.014213 0.0043739111 0.0055583897 0.0035980854 0.0039652581 -10.014213 0 690782 -10.014213 -10.014213 -0.00010534162 3.3988942e-05 -0.00014617883 -0.00020383497 -10.014213 0 Loop time of 4.68014 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 = -10.0139504935 -10.0142128264 -10.0142128264 Force two-norm initial, final = 0.0664937 6.72253e-07 Force max component initial, final = 0.0602032 5.3399e-07 Final line search alpha, max atom move = 1 5.3399e-07 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5275 | 4.5275 | 4.5275 | 0.0 | 96.74 Neigh | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.32 Comm | 0.034177 | 0.034177 | 0.034177 | 0.0 | 0.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.02 Other | | 0.1026 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 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 : 690782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690782 -10.010182 -10.010182 7.5130176 -5.0101145 6.0732561 21.475911 -10.010182 0 690800 -10.010377 -10.010377 -0.39958486 0.2988533 -1.8599584 0.36235053 -10.010377 0 690900 -10.010407 -10.010407 0.18722623 -0.97655475 0.95987005 0.57836339 -10.010407 0 691000 -10.01041 -10.01041 -0.086638574 -0.022559243 -0.26116687 0.023810389 -10.01041 0 691100 -10.010411 -10.010411 -0.031710955 0.005565131 -0.010172755 -0.09052524 -10.010411 0 691200 -10.010411 -10.010411 0.0017411166 0.00069440575 0.0052564735 -0.00072752948 -10.010411 0 691300 -10.010411 -10.010411 0.0016231819 0.0018768475 0.0018994146 0.0010932837 -10.010411 0 691400 -10.010411 -10.010411 0.0015809835 0.003148254 0.00063885241 0.00095584405 -10.010411 0 691488 -10.010411 -10.010411 -2.5544771e-08 2.6316393e-06 -4.2828822e-07 -2.2799854e-06 -10.010411 0 Loop time of 5.34313 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 = -10.0101815008 -10.0104106456 -10.0104106456 Force two-norm initial, final = 0.0612983 4.48663e-07 Force max component initial, final = 0.0562798 1.01989e-07 Final line search alpha, max atom move = 0.5 5.09944e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1702 | 5.1702 | 5.1702 | 0.0 | 96.76 Neigh | 0.015613 | 0.015613 | 0.015613 | 0.0 | 0.29 Comm | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.73 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.02 Other | | 0.1174 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 691488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691488 -10.00702 -10.00702 6.4852337 -3.7503641 4.8917324 18.314333 -10.00702 0 691500 -10.007154 -10.007154 0.62124154 1.0326714 0.039532798 0.79152042 -10.007154 0 691600 -10.007181 -10.007181 -0.072599644 -0.17756795 0.34492355 -0.38515453 -10.007181 0 691700 -10.007184 -10.007184 0.15414993 0.32373825 0.15144515 -0.012733631 -10.007184 0 691800 -10.007185 -10.007185 -0.21137783 -0.048298944 -0.18968409 -0.39615046 -10.007185 0 691900 -10.007186 -10.007186 -0.0028395581 -0.0056441642 0.0076808213 -0.010555331 -10.007186 0 692000 -10.007186 -10.007186 -0.0036899463 0.002765581 -0.029545131 0.015709711 -10.007186 0 692100 -10.007186 -10.007186 -0.004753381 -0.0047491502 -0.005763735 -0.0037472578 -10.007186 0 692200 -10.007186 -10.007186 -0.0080621959 -0.0095643564 0.0006078194 -0.015230051 -10.007186 0 692242 -10.007186 -10.007186 0.00014328963 8.5976805e-05 9.4004737e-05 0.00024988734 -10.007186 0 Loop time of 5.8236 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 = -10.0070204984 -10.007185622 -10.007185622 Force two-norm initial, final = 0.0518041 9.31263e-07 Force max component initial, final = 0.0480077 6.55016e-07 Final line search alpha, max atom move = 1 6.55016e-07 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6436 | 5.6436 | 5.6436 | 0.0 | 96.91 Neigh | 0.0084927 | 0.0084927 | 0.0084927 | 0.0 | 0.15 Comm | 0.042181 | 0.042181 | 0.042181 | 0.0 | 0.72 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.02 Other | | 0.1282 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692242 -10.004595 -10.004595 5.0757908 -2.8370763 3.626003 14.438446 -10.004595 0 692300 -10.004688 -10.004688 0.26225093 0.52778902 0.088400355 0.17056342 -10.004688 0 692400 -10.004692 -10.004692 0.36547956 0.16383171 0.67073168 0.2618753 -10.004692 0 692500 -10.004693 -10.004693 0.10508154 0.10606177 0.16879402 0.040388821 -10.004693 0 692600 -10.004695 -10.004695 -0.015750394 0.36000119 0.31974864 -0.72700101 -10.004695 0 692700 -10.004695 -10.004695 -0.0025093223 -0.001685983 -0.0019947361 -0.0038472477 -10.004695 0 692800 -10.004695 -10.004695 8.7757197e-05 -9.2652606e-05 -9.3515686e-05 0.00044943988 -10.004695 0 692900 -10.004695 -10.004695 0.00010722469 0.00021567541 0.00019714552 -9.1146859e-05 -10.004695 0 692983 -10.004695 -10.004695 -4.4785956e-05 -7.9114992e-05 1.0872525e-05 -6.6115401e-05 -10.004695 0 Loop time of 5.70303 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 = -10.0045954649 -10.0046954515 -10.0046954515 Force two-norm initial, final = 0.0406007 2.72285e-07 Force max component initial, final = 0.0378566 2.07482e-07 Final line search alpha, max atom move = 1 2.07482e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5215 | 5.5215 | 5.5215 | 0.0 | 96.82 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 0.24 Comm | 0.041564 | 0.041564 | 0.041564 | 0.0 | 0.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.01 Other | | 0.1253 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692983 -10.002975 -10.002975 3.4628196 -1.6993906 2.3687881 9.7190614 -10.002975 0 693000 -10.003015 -10.003015 0.19059865 0.035350381 0.20881862 0.32762695 -10.003015 0 693100 -10.003019 -10.003019 -0.15560912 -0.21802848 -0.2607901 0.011991226 -10.003019 0 693200 -10.00302 -10.00302 -0.00052516675 0.061344148 0.049418296 -0.11233794 -10.00302 0 693300 -10.00302 -10.00302 0.11207944 0.14690988 0.096965051 0.092363383 -10.00302 0 693400 -10.00302 -10.00302 -0.011071749 -0.0094051295 -0.0072489551 -0.016561164 -10.00302 0 693500 -10.00302 -10.00302 -5.5762199e-05 0.00048067705 2.5916798e-06 -0.00065055533 -10.00302 0 693600 -10.00302 -10.00302 1.3830832e-05 1.3178806e-05 1.1569449e-05 1.6744241e-05 -10.00302 0 693689 -10.00302 -10.00302 8.5387435e-10 1.9435674e-09 3.9504377e-09 -3.332382e-09 -10.00302 0 Loop time of 5.40386 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 = -10.0029745564 -10.0030201358 -10.0030201358 Force two-norm initial, final = 0.0271866 1.89046e-10 Force max component initial, final = 0.0254874 4.36809e-11 Final line search alpha, max atom move = 0.5 2.18404e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2304 | 5.2304 | 5.2304 | 0.0 | 96.79 Neigh | 0.014245 | 0.014245 | 0.014245 | 0.0 | 0.26 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Other | | 0.1189 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693689 -10.002188 -10.002188 1.7233364 -1.0384987 1.3500798 4.8584283 -10.002188 0 693700 -10.002197 -10.002197 0.24264404 0.10404672 0.4945561 0.12932929 -10.002197 0 693800 -10.002199 -10.002199 0.021909873 -0.038354788 -0.078407431 0.18249184 -10.002199 0 693900 -10.0022 -10.0022 -0.046149704 -0.06596534 -0.050147004 -0.022336769 -10.0022 0 694000 -10.0022 -10.0022 -0.0039355681 0.001539498 -0.0012370149 -0.012109188 -10.0022 0 694100 -10.0022 -10.0022 0.00011532209 -0.0012524652 0.0025277105 -0.00092927902 -10.0022 0 694173 -10.0022 -10.0022 -4.6508508e-05 -0.00017602895 -5.8303367e-05 9.4806795e-05 -10.0022 0 Loop time of 3.71399 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0021882974 -10.0021995119 -10.0021995119 Force two-norm initial, final = 0.0137745 6.54756e-07 Force max component initial, final = 0.0127425 4.61719e-07 Final line search alpha, max atom move = 1 4.61719e-07 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6 | 3.6 | 3.6 | 0.0 | 96.93 Neigh | 0.0043657 | 0.0043657 | 0.0043657 | 0.0 | 0.12 Comm | 0.026897 | 0.026897 | 0.026897 | 0.0 | 0.72 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.02 Other | | 0.08202 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694173 -10.002249 -10.002249 -0.079330402 0.041142332 -0.05320024 -0.2259333 -10.002249 0 694200 -10.002249 -10.002249 0.0092304385 0.029908562 0.014027076 -0.016244323 -10.002249 0 694300 -10.002249 -10.002249 -0.00050308556 0.00028444724 -0.00021531529 -0.0015783886 -10.002249 0 694400 -10.002249 -10.002249 -8.3103457e-06 2.6604248e-05 4.9468159e-05 -0.00010100344 -10.002249 0 694500 -10.002249 -10.002249 8.3844908e-06 3.0398932e-05 9.9072814e-05 -0.00010431827 -10.002249 0 694528 -10.002249 -10.002249 -2.7755316e-09 1.18488e-07 1.3071641e-08 -1.3988624e-07 -10.002249 0 Loop time of 2.75259 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 = -10.0022493667 -10.0022493888 -10.0022493888 Force two-norm initial, final = 0.000629021 1.08851e-08 Force max component initial, final = 0.000592607 2.53477e-09 Final line search alpha, max atom move = 0.5 1.26738e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6713 | 2.6713 | 2.6713 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.72 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.01 Other | | 0.06103 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 694528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694528 -10.003152 -10.003152 -1.6722686 1.1802689 -1.1975568 -4.9995179 -10.003152 0 694600 -10.003164 -10.003164 0.073902445 -0.012765274 0.019836069 0.21463654 -10.003164 0 694700 -10.003165 -10.003165 -0.012933065 -0.016758093 -0.0049296398 -0.017111461 -10.003165 0 694800 -10.003165 -10.003165 0.0037564054 0.0069571013 0.00078356448 0.0035285504 -10.003165 0 694900 -10.003165 -10.003165 0.0010914028 0.0010027477 -0.00079821492 0.0030696755 -10.003165 0 695000 -10.003165 -10.003165 2.1722842e-05 7.6278924e-07 3.3914831e-05 3.0490905e-05 -10.003165 0 695100 -10.003165 -10.003165 2.2629033e-06 5.1022772e-06 1.5646453e-06 1.2178733e-07 -10.003165 0 695200 -10.003165 -10.003165 1.7565057e-07 2.7689215e-07 -7.1783655e-08 3.2184322e-07 -10.003165 0 695204 -10.003165 -10.003165 5.5384978e-08 6.5259933e-08 1.1915961e-07 -1.8264613e-08 -10.003165 0 Loop time of 5.18832 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0031520261 -10.0031647053 -10.0031647053 Force two-norm initial, final = 0.0141277 5.03448e-10 Force max component initial, final = 0.0131134 3.12529e-10 Final line search alpha, max atom move = 1 3.12529e-10 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0337 | 5.0337 | 5.0337 | 0.0 | 97.02 Neigh | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.03 Comm | 0.037273 | 0.037273 | 0.037273 | 0.0 | 0.72 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.02 Other | | 0.1147 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695204 -10.004887 -10.004887 -3.4774569 1.7026699 -2.3660838 -9.7689569 -10.004887 0 695300 -10.004934 -10.004934 0.055062284 -0.22273825 0.10418608 0.28373902 -10.004934 0 695400 -10.004935 -10.004935 0.028019304 0.026040144 0.039133022 0.018884746 -10.004935 0 695500 -10.004935 -10.004935 -0.011354224 -8.3930792e-05 -0.016802922 -0.017175821 -10.004935 0 695600 -10.004935 -10.004935 -0.00025213234 -0.00031331676 -0.00032260821 -0.00012047207 -10.004935 0 695700 -10.004935 -10.004935 0.00034173561 0.00046581539 0.00062843348 -6.9042027e-05 -10.004935 0 695800 -10.004935 -10.004935 -9.6127135e-08 -2.2276312e-07 -2.1391197e-07 1.4829369e-07 -10.004935 0 695900 -10.004935 -10.004935 7.2633831e-09 4.3455884e-08 1.8399144e-08 -4.0064879e-08 -10.004935 0 695997 -10.004935 -10.004935 5.5394958e-09 2.5682458e-08 1.4201387e-08 -2.3265357e-08 -10.004935 0 Loop time of 6.12676 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 = -10.0048865731 -10.0049347059 -10.0049347059 Force two-norm initial, final = 0.0272988 9.8377e-11 Force max component initial, final = 0.0256215 6.73477e-11 Final line search alpha, max atom move = 1 6.73477e-11 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9399 | 5.9399 | 5.9399 | 0.0 | 96.95 Neigh | 0.0071223 | 0.0071223 | 0.0071223 | 0.0 | 0.12 Comm | 0.044076 | 0.044076 | 0.044076 | 0.0 | 0.72 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.1345 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 695997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695997 -10.007418 -10.007418 -4.7948714 2.5998618 -3.4393121 -13.545164 -10.007418 0 696000 -10.007426 -10.007426 1.8657103 -4.9335699 3.112697 7.4180037 -10.007426 0 696100 -10.007517 -10.007517 0.14575631 0.33432249 0.028337555 0.074608891 -10.007517 0 696200 -10.007518 -10.007518 -0.0030905863 -0.0048699554 0.019270559 -0.023672362 -10.007518 0 696300 -10.007518 -10.007518 -0.050725398 -0.071551965 -0.018906105 -0.061718124 -10.007518 0 696400 -10.007518 -10.007518 -0.002042453 -0.0016079707 0.0018143293 -0.0063337177 -10.007518 0 696500 -10.007518 -10.007518 -0.00074630965 -0.0011019882 -0.0019041779 0.00076723723 -10.007518 0 696600 -10.007518 -10.007518 7.9584199e-06 -1.1095866e-05 3.5725712e-05 -7.5458591e-07 -10.007518 0 696700 -10.007518 -10.007518 -5.9008014e-07 1.2082092e-08 -9.6559821e-07 -8.1672431e-07 -10.007518 0 696703 -10.007518 -10.007518 -5.3902763e-10 -2.0425935e-09 7.4485735e-09 -7.0230629e-09 -10.007518 0 Loop time of 5.47412 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 = -10.0074179444 -10.0075175412 -10.0075175412 Force two-norm initial, final = 0.0381084 9.7524e-10 Force max component initial, final = 0.0355207 2.08305e-10 Final line search alpha, max atom move = 0.5 1.04152e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3018 | 5.3018 | 5.3018 | 0.0 | 96.85 Neigh | 0.010222 | 0.010222 | 0.010222 | 0.0 | 0.19 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 0.73 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.02 Other | | 0.1212 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696703 -10.010662 -10.010662 -5.99105 3.5919654 -4.4953593 -17.069756 -10.010662 0 696800 -10.010823 -10.010823 0.0011328359 0.11262514 -0.017383697 -0.091842931 -10.010823 0 696900 -10.010823 -10.010823 0.082563219 0.081050025 0.1332301 0.033409529 -10.010823 0 697000 -10.010823 -10.010823 0.0075013267 0.0031465749 0.010004508 0.0093528972 -10.010823 0 697100 -10.010823 -10.010823 0.0011425384 -0.0022750871 0.0050561945 0.00064650768 -10.010823 0 697200 -10.010823 -10.010823 9.6334454e-05 -0.0010194797 0.0010686114 0.00023987169 -10.010823 0 697300 -10.010823 -10.010823 -0.00040280599 -0.00072029756 -0.00068118656 0.00019306614 -10.010823 0 697311 -10.010823 -10.010823 3.7347436e-05 0.00041159412 -0.00034416748 4.4615664e-05 -10.010823 0 Loop time of 4.70257 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0106624354 -10.0108232112 -10.0108232112 Force two-norm initial, final = 0.0482791 1.44554e-06 Force max component initial, final = 0.0447549 1.07881e-06 Final line search alpha, max atom move = 1 1.07881e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5504 | 4.5504 | 4.5504 | 0.0 | 96.76 Neigh | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.28 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.02 Other | | 0.1037 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 697311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697311 -10.014461 -10.014461 -7.0240678 4.4486336 -5.5843084 -19.936529 -10.014461 0 697400 -10.014677 -10.014677 0.25027303 0.7987569 -0.37690007 0.32896227 -10.014677 0 697500 -10.014679 -10.014679 -0.23270969 -0.1364758 -0.3650433 -0.19660996 -10.014679 0 697600 -10.014679 -10.014679 -0.036697594 -0.18994328 0.092066733 -0.012216233 -10.014679 0 697700 -10.014679 -10.014679 -0.012167996 -0.016740027 -0.0096208097 -0.010143152 -10.014679 0 697800 -10.014679 -10.014679 -0.038530644 -0.012097951 -0.058314521 -0.04517946 -10.014679 0 697900 -10.014679 -10.014679 -0.00024711202 -0.0019787887 0.00034178911 0.00089566349 -10.014679 0 698000 -10.014679 -10.014679 7.4730814e-05 -9.0006119e-05 0.00035156024 -3.7361676e-05 -10.014679 0 698017 -10.014679 -10.014679 5.9978471e-07 -3.5325371e-06 -5.748204e-07 5.9067117e-06 -10.014679 0 Loop time of 5.4787 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 = -10.0144612117 -10.0146788723 -10.0146788723 Force two-norm initial, final = 0.0567024 3.94353e-07 Force max component initial, final = 0.0522587 8.11944e-08 Final line search alpha, max atom move = 0.5 4.05972e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2934 | 5.2934 | 5.2934 | 0.0 | 96.62 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 0.43 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 0.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.1202 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 698017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698017 -10.018527 -10.018527 -7.4813646 5.1657722 -6.6101717 -20.999694 -10.018527 0 698100 -10.018767 -10.018767 -0.61747768 -1.131612 -1.2968969 0.57607582 -10.018767 0 698200 -10.01877 -10.01877 0.087931693 0.31204879 -0.11052375 0.06227004 -10.01877 0 698300 -10.018771 -10.018771 -0.092184323 0.016976028 -0.032259375 -0.26126962 -10.018771 0 698400 -10.018771 -10.018771 0.1219499 0.22378301 -0.12697315 0.26903984 -10.018771 0 698500 -10.018772 -10.018772 -0.003162058 0.008394017 0.0062351908 -0.024115382 -10.018772 0 698600 -10.018772 -10.018772 -0.0083243274 -0.030437992 0.001545128 0.0039198817 -10.018772 0 698700 -10.018772 -10.018772 0.0034739182 0.0047662564 0.0052738374 0.00038166086 -10.018772 0 698800 -10.018772 -10.018772 0.0064806125 0.010361998 0.001853654 0.0072261854 -10.018772 0 698900 -10.018772 -10.018772 -0.0017986039 -0.0036912244 -0.0010943123 -0.00061027492 -10.018772 0 699000 -10.018772 -10.018772 4.7947493e-05 -0.001851112 0.0024827288 -0.00048777429 -10.018772 0 699080 -10.018772 -10.018772 3.8963227e-06 -6.3510329e-08 5.2074019e-06 6.5450765e-06 -10.018772 0 Loop time of 8.20006 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.018527369 -10.0187715297 -10.0187715297 Force two-norm initial, final = 0.0605059 3.54469e-07 Force max component initial, final = 0.0550305 6.85696e-08 Final line search alpha, max atom move = 0.5 3.42848e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9421 | 7.9421 | 7.9421 | 0.0 | 96.85 Neigh | 0.016856 | 0.016856 | 0.016856 | 0.0 | 0.21 Comm | 0.059332 | 0.059332 | 0.059332 | 0.0 | 0.72 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.02 Other | | 0.1803 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 699080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699080 -10.02236 -10.02236 -6.8673599 6.222943 -7.2525141 -19.572509 -10.02236 0 699100 -10.022544 -10.022544 0.19641482 0.35098943 0.042047474 0.19620755 -10.022544 0 699200 -10.022571 -10.022571 0.12775116 0.52789275 0.055149789 -0.19978907 -10.022571 0 699300 -10.022572 -10.022572 0.062923966 0.10609474 -0.012164286 0.094841441 -10.022572 0 699400 -10.022573 -10.022573 -0.011519114 -0.1259314 0.049425838 0.041948214 -10.022573 0 699500 -10.022573 -10.022573 -0.0071477545 -0.0053631976 -0.0042954497 -0.011784616 -10.022573 0 699600 -10.022573 -10.022573 0.0044423778 0.0021979779 0.008211128 0.0029180273 -10.022573 0 699700 -10.022573 -10.022573 0.00012248107 -0.00067518516 0.00041363359 0.00062899477 -10.022573 0 699786 -10.022573 -10.022573 -5.2195498e-09 -1.3844673e-08 -3.4447159e-09 1.6307391e-09 -10.022573 0 Loop time of 5.5077 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 = -10.0223603631 -10.0225725962 -10.0225725962 Force two-norm initial, final = 0.0581842 6.3598e-09 Force max component initial, final = 0.0512759 1.22774e-09 Final line search alpha, max atom move = 0.5 6.1387e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.326 | 5.326 | 5.326 | 0.0 | 96.70 Neigh | 0.019188 | 0.019188 | 0.019188 | 0.0 | 0.35 Comm | 0.040433 | 0.040433 | 0.040433 | 0.0 | 0.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.1211 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 699786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699786 -10.025195 -10.025195 -4.8711461 7.0393214 -7.6272594 -14.0255 -10.025195 0 699800 -10.025287 -10.025287 -0.37532001 -6.1220773 2.3418658 2.6542514 -10.025287 0 699900 -10.02531 -10.02531 0.08993019 -0.033993457 -0.020468874 0.3242529 -10.02531 0 700000 -10.02531 -10.02531 -0.013189442 -0.039281985 -0.046907139 0.046620799 -10.02531 0 700100 -10.02531 -10.02531 -0.0031336714 -0.007150282 -0.0067863613 0.0045356292 -10.02531 0 700200 -10.02531 -10.02531 0.0063702561 0.0051062246 0.0050768101 0.0089277335 -10.02531 0 700300 -10.02531 -10.02531 0.0028177127 0.0031985831 0.0033968555 0.0018576995 -10.02531 0 700400 -10.02531 -10.02531 0.00043002181 0.00041652529 0.00029969235 0.00057384778 -10.02531 0 700500 -10.02531 -10.02531 -1.3184516e-05 -6.2512072e-06 -2.0997435e-05 -1.2304906e-05 -10.02531 0 700575 -10.02531 -10.02531 5.084305e-07 -3.5907802e-07 1.1958034e-06 6.8856614e-07 -10.02531 0 Loop time of 6.10118 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0251950415 -10.0253099008 -10.0253099008 Force two-norm initial, final = 0.046455 6.01816e-09 Force max component initial, final = 0.0367345 3.13191e-09 Final line search alpha, max atom move = 0.5 1.56595e-09 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9064 | 5.9064 | 5.9064 | 0.0 | 96.81 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.25 Comm | 0.044437 | 0.044437 | 0.044437 | 0.0 | 0.73 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.02 Other | | 0.134 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 700575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700575 -10.026088 -10.026088 -1.3983134 7.5223882 -7.3838161 -4.3335124 -10.026088 0 700600 -10.026102 -10.026102 -0.48615449 -0.65890334 -0.32133697 -0.47822316 -10.026102 0 700700 -10.026102 -10.026102 0.21092778 0.23819033 0.15870012 0.2358929 -10.026102 0 700800 -10.026103 -10.026103 -0.060575484 -0.087301813 -0.045201886 -0.049222754 -10.026103 0 700900 -10.026103 -10.026103 0.0218342 0.034434291 0.018355088 0.012713221 -10.026103 0 701000 -10.026103 -10.026103 0.0014513525 0.0033388428 -0.0016747241 0.0026899388 -10.026103 0 701100 -10.026103 -10.026103 0.00025280094 9.0656247e-05 0.00057694518 9.0801381e-05 -10.026103 0 701200 -10.026103 -10.026103 9.3938748e-07 -1.3851991e-07 -2.1247378e-06 5.0814201e-06 -10.026103 0 701280 -10.026103 -10.026103 -5.3112002e-09 -1.5947658e-08 -6.1892459e-08 6.1906516e-08 -10.026103 0 Loop time of 5.50653 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0260883781 -10.0261025928 -10.0261025928 Force two-norm initial, final = 0.0299567 2.68933e-10 Force max component initial, final = 0.0196985 1.62116e-10 Final line search alpha, max atom move = 0.5 8.10578e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3401 | 5.3401 | 5.3401 | 0.0 | 96.98 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 0.08 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 701280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701280 -10.02425 -10.02425 3.550429 7.605503 -6.3711186 9.4169028 -10.02425 0 701300 -10.024293 -10.024293 -0.1414726 0.70110864 -0.3691542 -0.75637225 -10.024293 0 701400 -10.024298 -10.024298 0.0058177991 -0.0070650266 0.014695482 0.009822942 -10.024298 0 701500 -10.024298 -10.024298 -0.011157209 -0.0019895555 -0.0052582058 -0.026223866 -10.024298 0 701600 -10.024298 -10.024298 0.0018642825 0.0019991004 0.0002545614 0.0033391857 -10.024298 0 701700 -10.024298 -10.024298 -0.00081261974 -0.0015142969 -0.00051136199 -0.00041220035 -10.024298 0 701736 -10.024298 -10.024298 0.00061168441 0.00021989106 0.0012129288 0.00040223336 -10.024298 0 Loop time of 3.48993 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0242496131 -10.0242982518 -10.0242982518 Force two-norm initial, final = 0.0362601 3.4018e-06 Force max component initial, final = 0.0246584 3.17699e-06 Final line search alpha, max atom move = 1 3.17699e-06 Iterations, force evaluations = 456 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3827 | 3.3827 | 3.3827 | 0.0 | 96.93 Neigh | 0.0046849 | 0.0046849 | 0.0046849 | 0.0 | 0.13 Comm | 0.02523 | 0.02523 | 0.02523 | 0.0 | 0.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.02 Other | | 0.07659 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 701736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701736 -10.019581 -10.019581 9.0135192 6.9993169 -4.7536841 24.794925 -10.019581 0 701800 -10.019857 -10.019857 0.37731376 2.4293975 1.4092496 -2.7067058 -10.019857 0 701900 -10.019877 -10.019877 0.34524474 -0.0018315549 0.021923771 1.015642 -10.019877 0 702000 -10.019882 -10.019882 -0.25709556 -0.049192865 -0.31384539 -0.40824843 -10.019882 0 702100 -10.019882 -10.019882 -0.066573084 -0.14450789 -0.060816941 0.0056055769 -10.019882 0 702200 -10.019883 -10.019883 -0.055146099 -0.086294047 -0.050758252 -0.028385998 -10.019883 0 702300 -10.019883 -10.019883 -0.040853611 -0.027578245 -0.069650256 -0.025332333 -10.019883 0 702400 -10.019883 -10.019883 -0.020703558 -0.018022162 -0.039337627 -0.0047508848 -10.019883 0 702500 -10.019883 -10.019883 0.003440224 0.00057621481 -0.00019653889 0.0099409961 -10.019883 0 702600 -10.019883 -10.019883 3.1316093e-05 -0.00047322361 0.00049275921 7.4412684e-05 -10.019883 0 702670 -10.019883 -10.019883 8.6408277e-06 8.0440896e-05 -0.00017134746 0.00011682905 -10.019883 0 Loop time of 7.1533 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 = -10.019580984 -10.0198826853 -10.0198826853 Force two-norm initial, final = 0.0701739 6.17933e-07 Force max component initial, final = 0.0649338 4.48915e-07 Final line search alpha, max atom move = 1 4.48915e-07 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9224 | 6.9224 | 6.9224 | 0.0 | 96.77 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.27 Comm | 0.05242 | 0.05242 | 0.05242 | 0.0 | 0.73 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.02 Other | | 0.1578 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702670 -10.012858 -10.012858 13.234948 5.2073118 -3.0987876 37.596321 -10.012858 0 702700 -10.013456 -10.013456 0.14976655 0.2869652 1.5506909 -1.3883564 -10.013456 0 702800 -10.013513 -10.013513 -0.35121599 0.46668227 -0.83563551 -0.68469473 -10.013513 0 702900 -10.013513 -10.013513 -0.10448861 -0.25163271 -0.085773578 0.023940468 -10.013513 0 703000 -10.013513 -10.013513 -0.073213801 -0.050174846 -0.047300716 -0.12216584 -10.013513 0 703100 -10.013513 -10.013513 -0.00029859099 -0.006283719 -0.0052123686 0.010600315 -10.013513 0 703200 -10.013513 -10.013513 -0.0049830868 -0.0037329913 -0.0026257804 -0.0085904886 -10.013513 0 703300 -10.013513 -10.013513 0.0016736731 0.0023474976 0.0028046927 -0.00013117097 -10.013513 0 703400 -10.013513 -10.013513 0.00073029314 0.0014524457 0.00055204248 0.00018639127 -10.013513 0 703500 -10.013513 -10.013513 5.8646975e-05 8.5123939e-05 -1.6882719e-05 0.00010769971 -10.013513 0 703530 -10.013513 -10.013513 7.6177754e-05 1.3669618e-05 0.00018407067 3.0792969e-05 -10.013513 0 Loop time of 6.63376 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0128583304 -10.0135130798 -10.0135130798 Force two-norm initial, final = 0.10221 4.91654e-07 Force max component initial, final = 0.098488 4.82425e-07 Final line search alpha, max atom move = 1 4.82425e-07 Iterations, force evaluations = 860 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4059 | 6.4059 | 6.4059 | 0.0 | 96.56 Neigh | 0.032027 | 0.032027 | 0.032027 | 0.0 | 0.48 Comm | 0.049214 | 0.049214 | 0.049214 | 0.0 | 0.74 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.1454 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703530 -10.005191 -10.005191 15.867577 3.3649907 -1.6325301 45.870272 -10.005191 0 703600 -10.006095 -10.006095 0.13819584 0.16440182 0.21724753 0.032938164 -10.006095 0 703700 -10.006115 -10.006115 -0.005355211 -0.00062133901 -0.035015504 0.01957121 -10.006115 0 703800 -10.006116 -10.006116 -0.0064200766 -0.0057709515 -0.033058896 0.019569618 -10.006116 0 703900 -10.006116 -10.006116 0.01605502 0.0088293067 0.018622356 0.020713396 -10.006116 0 704000 -10.006116 -10.006116 -0.00032249426 -1.7317563e-05 -0.0016389085 0.00068874328 -10.006116 0 704100 -10.006116 -10.006116 -0.00022119553 -0.00027920206 0.00031402643 -0.00069841098 -10.006116 0 704101 -10.006116 -10.006116 0.00056708312 0.00075173768 0.00085539305 9.4118626e-05 -10.006116 0 Loop time of 4.40344 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0051911664 -10.0061155614 -10.0061155614 Force two-norm initial, final = 0.123537 3.00292e-06 Force max component initial, final = 0.120215 2.24295e-06 Final line search alpha, max atom move = 1 2.24295e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2379 | 4.2379 | 4.2379 | 0.0 | 96.24 Neigh | 0.034843 | 0.034843 | 0.034843 | 0.0 | 0.79 Comm | 0.033495 | 0.033495 | 0.033495 | 0.0 | 0.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.02 Other | | 0.09636 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 704101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704101 -9.9975088 -9.9975088 16.540414 1.4447203 -0.59626464 48.772786 -9.9975088 0 704200 -9.9985208 -9.9985208 1.6245673 2.7878984 0.17881575 1.9069878 -9.9985208 0 704300 -9.9985254 -9.9985254 0.08579043 0.1247874 0.07345566 0.059128231 -9.9985254 0 704400 -9.9985256 -9.9985256 0.037226777 -0.025777028 0.11005152 0.027405845 -9.9985256 0 704500 -9.9985257 -9.9985257 0.0032329319 0.0028889667 -0.00062789212 0.007437721 -9.9985257 0 704600 -9.9985258 -9.9985258 0.0013037532 0.0010145026 0.0016296601 0.0012670968 -9.9985258 0 704700 -9.9985258 -9.9985258 0.00017857356 -0.0013379933 0.00012368027 0.0017500337 -9.9985258 0 704800 -9.9985258 -9.9985258 0.00039232221 0.00086568138 0.00019675587 0.00011452937 -9.9985258 0 704844 -9.9985258 -9.9985258 -0.0006259997 -0.00076893599 -6.113987e-05 -0.0010479232 -9.9985258 0 Loop time of 5.68943 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 = -9.99750879593 -9.99852575619 -9.99852575619 Force two-norm initial, final = 0.13099 3.45827e-06 Force max component initial, final = 0.12789 2.74762e-06 Final line search alpha, max atom move = 1 2.74762e-06 Iterations, force evaluations = 743 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4918 | 5.4918 | 5.4918 | 0.0 | 96.53 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 0.52 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 0.74 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.02 Other | | 0.1248 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 704844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704844 -9.9903359 -9.9903359 15.797901 -0.32208136 -0.016435299 47.732219 -9.9903359 0 704900 -9.9912598 -9.9912598 1.439069 0.56798964 3.0923463 0.65687109 -9.9912598 0 705000 -9.9912904 -9.9912904 0.021751184 -0.037176569 0.033210955 0.069219165 -9.9912904 0 705100 -9.9912906 -9.9912906 -0.10040674 -0.083949863 -0.13427648 -0.082993866 -9.9912906 0 705200 -9.9912907 -9.9912907 -0.004889235 0.065138456 0.038144393 -0.11795055 -9.9912907 0 705300 -9.9912907 -9.9912907 0.0051458512 0.011219449 0.0012827454 0.0029353588 -9.9912907 0 705400 -9.9912907 -9.9912907 0.0024929042 1.7296829e-06 0.0044610187 0.0030159642 -9.9912907 0 705500 -9.9912907 -9.9912907 0.0090384675 0.010495414 -0.0044202062 0.021040195 -9.9912907 0 705600 -9.9912907 -9.9912907 -0.0013469971 0.00012189329 -0.0037160564 -0.00044682831 -9.9912907 0 705700 -9.9912907 -9.9912907 -1.989245e-05 -7.1074438e-06 -1.9595625e-05 -3.2974281e-05 -9.9912907 0 705756 -9.9912907 -9.9912907 3.4657994e-06 5.8019602e-06 1.3031764e-05 -8.4363263e-06 -9.9912907 0 Loop time of 7.24582 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 = -9.99033590583 -9.99129074179 -9.99129074179 Force two-norm initial, final = 0.128122 7.2757e-08 Force max component initial, final = 0.125234 3.42089e-08 Final line search alpha, max atom move = 0.5 1.71044e-08 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0027 | 7.0027 | 7.0027 | 0.0 | 96.64 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 0.39 Comm | 0.052989 | 0.052989 | 0.052989 | 0.0 | 0.73 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.02 Other | | 0.1602 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 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 : 705756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705756 -9.9839137 -9.9839137 14.481631 -1.2234811 0.28006359 44.38831 -9.9839137 0 705800 -9.9846833 -9.9846833 -0.1317142 -0.4356753 0.35610924 -0.31557653 -9.9846833 0 705900 -9.9847318 -9.9847318 0.1654319 1.0544659 1.5628826 -2.1210527 -9.9847318 0 706000 -9.9847328 -9.9847328 0.16291799 0.2754284 0.25997056 -0.046645002 -9.9847328 0 706100 -9.9847329 -9.9847329 -0.035234108 -0.01302214 -0.016203092 -0.076477092 -9.9847329 0 706200 -9.984733 -9.984733 -0.026983305 -0.01200332 -0.034735714 -0.034210882 -9.984733 0 706300 -9.984733 -9.984733 -0.0097031164 -0.00035156795 -0.020416489 -0.008341292 -9.984733 0 706400 -9.984733 -9.984733 0.0015605056 -0.010574553 0.018800835 -0.003544765 -9.984733 0 706500 -9.984733 -9.984733 -0.0009288003 0.0014761522 -0.00080244929 -0.0034601039 -9.984733 0 706600 -9.984733 -9.984733 -0.0001470074 -4.2949709e-05 -0.00027999263 -0.00011807985 -9.984733 0 706700 -9.984733 -9.984733 -3.4323185e-06 1.4204069e-06 -2.6853235e-05 1.5135872e-05 -9.984733 0 706800 -9.984733 -9.984733 1.4426097e-06 7.718384e-07 2.0924833e-06 1.4635075e-06 -9.984733 0 706813 -9.984733 -9.984733 -1.1029617e-10 3.9727254e-09 -2.5729415e-09 -1.7306724e-09 -9.984733 0 Loop time of 8.09287 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 = -9.98391369576 -9.98473299798 -9.98473299798 Force two-norm initial, final = 0.119168 3.27259e-10 Force max component initial, final = 0.116528 6.8139e-11 Final line search alpha, max atom move = 0.5 3.40695e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8313 | 7.8313 | 7.8313 | 0.0 | 96.77 Neigh | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.28 Comm | 0.059078 | 0.059078 | 0.059078 | 0.0 | 0.73 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.02 Other | | 0.1786 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 706813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706813 -9.9834468 -9.9834468 2.4999381 0.63906489 -0.96936608 7.8301155 -9.9834468 0 706900 -9.9834756 -9.9834756 -0.049170234 -0.041520813 -0.047071656 -0.058918233 -9.9834756 0 707000 -9.9834757 -9.9834757 0.00030998863 0.0058905855 -0.00090006374 -0.0040605559 -9.9834757 0 707100 -9.9834757 -9.9834757 -0.020565906 -0.021259595 -0.017890016 -0.022548105 -9.9834757 0 707200 -9.9834757 -9.9834757 1.6231964e-05 -8.1012494e-05 -9.6186814e-05 0.0002258952 -9.9834757 0 707300 -9.9834757 -9.9834757 -2.1844071e-05 -7.2241646e-06 -3.7084763e-05 -2.1223287e-05 -9.9834757 0 707374 -9.9834757 -9.9834757 -1.3072088e-05 -2.6664618e-05 -5.0390751e-06 -7.5125721e-06 -9.9834757 0 Loop time of 4.31647 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98344675203 -9.98347573861 -9.98347573861 Force two-norm initial, final = 0.021248 7.4965e-08 Force max component initial, final = 0.020567 7.00456e-08 Final line search alpha, max atom move = 1 7.00456e-08 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1799 | 4.1799 | 4.1799 | 0.0 | 96.84 Neigh | 0.0090678 | 0.0090678 | 0.0090678 | 0.0 | 0.21 Comm | 0.031247 | 0.031247 | 0.031247 | 0.0 | 0.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.02 Other | | 0.09544 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 707374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707374 -9.9770766 -9.9770766 12.743841 -1.731127 0.20887455 39.753774 -9.9770766 0 707400 -9.9776651 -9.9776651 3.6804465 2.8173797 9.0202871 -0.79632745 -9.9776651 0 707500 -9.9777253 -9.9777253 0.46374495 -0.011905417 0.59823427 0.80490599 -9.9777253 0 707600 -9.9777272 -9.9777272 0.2627075 0.18403693 0.25660549 0.34748008 -9.9777272 0 707700 -9.977729 -9.977729 0.19432511 0.1185694 0.29377846 0.17062748 -9.977729 0 707800 -9.977732 -9.977732 0.013868952 0.086360603 0.01082238 -0.055576128 -9.977732 0 707900 -9.977732 -9.977732 0.015304937 0.028393417 0.036685249 -0.019163855 -9.977732 0 708000 -9.9777321 -9.9777321 0.0067541658 0.0088546275 0.01309364 -0.0016857706 -9.9777321 0 708100 -9.9777321 -9.9777321 0.00091846384 -0.00076835962 -0.0018748618 0.005398613 -9.9777321 0 708200 -9.9777321 -9.9777321 -0.00091582415 -0.00099124906 -0.0010491965 -0.00070702685 -9.9777321 0 708300 -9.9777321 -9.9777321 -4.659532e-07 3.0937769e-06 4.8949492e-06 -9.3865858e-06 -9.9777321 0 708400 -9.9777321 -9.9777321 1.9101029e-06 1.7810868e-06 2.0023658e-06 1.946856e-06 -9.9777321 0 708431 -9.9777321 -9.9777321 8.0792954e-09 3.9394276e-07 -3.6448217e-07 -5.2227084e-09 -9.9777321 0 Loop time of 8.1316 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 = -9.97707660407 -9.97773205085 -9.97773205085 Force two-norm initial, final = 0.106781 1.51176e-09 Force max component initial, final = 0.10443 1.03546e-09 Final line search alpha, max atom move = 0.5 5.17731e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8685 | 7.8685 | 7.8685 | 0.0 | 96.76 Neigh | 0.023479 | 0.023479 | 0.023479 | 0.0 | 0.29 Comm | 0.059152 | 0.059152 | 0.059152 | 0.0 | 0.73 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.1789 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 708431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708431 -9.9723644 -9.9723644 10.885052 -1.9131988 0.38061591 34.187739 -9.9723644 0 708500 -9.9728441 -9.9728441 0.015145144 -0.032856686 0.067890824 0.010401293 -9.9728441 0 708600 -9.9728498 -9.9728498 -0.019851769 -0.10130036 0.064425482 -0.022680427 -9.9728498 0 708700 -9.9728505 -9.9728505 0.0026267408 0.078967035 -0.085789956 0.014703144 -9.9728505 0 708800 -9.9728512 -9.9728512 0.019689914 0.019979664 -0.0048875833 0.043977661 -9.9728512 0 708900 -9.9728514 -9.9728514 0.0035785003 0.00014514862 0.0077598803 0.0028304719 -9.9728514 0 709000 -9.9728514 -9.9728514 0.0010873633 0.003357286 0.013575027 -0.013670224 -9.9728514 0 709100 -9.9728514 -9.9728514 -0.00093526975 -0.00096737839 -0.00063411359 -0.0012043173 -9.9728514 0 709185 -9.9728514 -9.9728514 -0.00011904163 -0.0002141825 -0.00070288885 0.00055994647 -9.9728514 0 Loop time of 5.83741 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 = -9.97236438695 -9.97285138416 -9.97285138416 Force two-norm initial, final = 0.0918864 2.43483e-06 Force max component initial, final = 0.0898546 1.84812e-06 Final line search alpha, max atom move = 1 1.84812e-06 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6424 | 5.6424 | 5.6424 | 0.0 | 96.66 Neigh | 0.0228 | 0.0228 | 0.0228 | 0.0 | 0.39 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 0.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.02 Other | | 0.1281 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 709185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709185 -9.9684718 -9.9684718 8.9571954 -1.9479083 0.32916377 28.490331 -9.9684718 0 709200 -9.9687595 -9.9687595 4.8151545 5.6109681 9.0224189 -0.18792357 -9.9687595 0 709300 -9.9688052 -9.9688052 -0.38488452 -0.53542059 -0.51116325 -0.10806971 -9.9688052 0 709400 -9.9688087 -9.9688087 -0.14525407 0.046465171 -0.27532376 -0.20690363 -9.9688087 0 709500 -9.9688105 -9.9688105 -0.165926 -0.17934895 -0.35028486 0.031855801 -9.9688105 0 709600 -9.9688133 -9.9688133 0.0082469044 0.0078120626 -0.0015280727 0.018456723 -9.9688133 0 709700 -9.9688133 -9.9688133 0.0012922721 0.0024236526 0.0025023518 -0.0010491881 -9.9688133 0 709800 -9.9688133 -9.9688133 0.00037003747 -0.00036348563 0.0017911335 -0.00031753547 -9.9688133 0 709891 -9.9688133 -9.9688133 -4.4485124e-09 6.0929847e-07 -5.7121149e-07 -5.1432526e-08 -9.9688133 0 Loop time of 5.42602 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 = -9.96847184211 -9.96881331114 -9.96881331114 Force two-norm initial, final = 0.07663 2.10763e-08 Force max component initial, final = 0.0749139 5.00506e-09 Final line search alpha, max atom move = 0.5 2.50253e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2426 | 5.2426 | 5.2426 | 0.0 | 96.62 Neigh | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.41 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.74 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.01 Other | | 0.1201 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 709891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709891 -9.96536 -9.96536 7.0708646 -1.8971036 0.2830335 22.826664 -9.96536 0 709900 -9.9655136 -9.9655136 10.20002 14.502762 10.69739 5.399907 -9.9655136 0 710000 -9.9655822 -9.9655822 0.030310356 0.043953829 0.12647039 -0.079493149 -9.9655822 0 710100 -9.9655823 -9.9655823 -0.0068213995 -0.010549235 -0.012915332 0.0030003679 -9.9655823 0 710200 -9.9655823 -9.9655823 0.00031907372 -0.00046274092 -0.00040097499 0.0018209371 -9.9655823 0 710246 -9.9655823 -9.9655823 -5.4318967e-08 3.7948107e-06 -3.9867586e-06 2.8990994e-08 -9.9655823 0 Loop time of 2.72117 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 = -9.96536000701 -9.96558230619 -9.96558230619 Force two-norm initial, final = 0.0614669 5.12717e-08 Force max component initial, final = 0.0600445 1.04899e-08 Final line search alpha, max atom move = 0.5 5.24495e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6314 | 2.6314 | 2.6314 | 0.0 | 96.70 Neigh | 0.0086741 | 0.0086741 | 0.0086741 | 0.0 | 0.32 Comm | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.76 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.06002 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 710246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710246 -9.9629897 -9.9629897 5.3707912 -1.3945281 0.12480198 17.3821 -9.9629897 0 710300 -9.9631153 -9.9631153 -0.068904561 -0.15520478 0.11249429 -0.1640032 -9.9631153 0 710400 -9.9631204 -9.9631204 0.10590693 0.0045679652 0.10891627 0.20423654 -9.9631204 0 710500 -9.9631204 -9.9631204 -0.013605891 -0.02268086 -0.039682441 0.021545629 -9.9631204 0 710600 -9.9631204 -9.9631204 -0.0065043322 -0.0072163079 -0.0069549688 -0.0053417199 -9.9631204 0 710700 -9.9631204 -9.9631204 0.0014221433 0.00076294609 0.00080375674 0.0026997269 -9.9631204 0 710800 -9.9631204 -9.9631204 -0.00012397106 -0.0002440081 -0.00024551424 0.00011760918 -9.9631204 0 710900 -9.9631204 -9.9631204 -1.3072195e-05 8.046882e-06 1.1554136e-05 -5.8817603e-05 -9.9631204 0 710952 -9.9631204 -9.9631204 -4.5457978e-09 -5.0486956e-08 5.0704774e-08 -1.3855211e-08 -9.9631204 0 Loop time of 5.39884 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 = -9.96298966987 -9.96312041548 -9.96312041548 Force two-norm initial, final = 0.0467946 3.70542e-09 Force max component initial, final = 0.0457371 8.6601e-10 Final line search alpha, max atom move = 0.5 4.33005e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2252 | 5.2252 | 5.2252 | 0.0 | 96.78 Neigh | 0.013135 | 0.013135 | 0.013135 | 0.0 | 0.24 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 0.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.1198 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 710952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710952 -9.9613298 -9.9613298 3.6275405 -1.2380985 0.14684265 11.973877 -9.9613298 0 711000 -9.9613919 -9.9613919 0.0049026656 0.054001353 -9.1176125e-07 -0.039292445 -9.9613919 0 711100 -9.9613935 -9.9613935 -0.0024550508 0.060269143 -0.0099749108 -0.057659385 -9.9613935 0 711200 -9.9613938 -9.9613938 0.019162328 0.028402272 0.012694553 0.01639016 -9.9613938 0 711300 -9.9613938 -9.9613938 -0.029321101 0.026763045 -0.026584942 -0.088141405 -9.9613938 0 711400 -9.9613939 -9.9613939 -0.0072471923 -0.0075887089 -0.013658874 -0.00049399415 -9.9613939 0 711500 -9.9613939 -9.9613939 -0.014225712 -0.0026432295 -0.01296442 -0.027069488 -9.9613939 0 711600 -9.9613939 -9.9613939 -0.003690805 -0.0010162065 -0.0014458032 -0.0086104053 -9.9613939 0 711700 -9.9613939 -9.9613939 0.0013259808 0.0018702682 0.0019060744 0.00020159966 -9.9613939 0 711800 -9.9613939 -9.9613939 -0.0008940331 -0.0013084256 -0.0012186751 -0.00015499858 -9.9613939 0 711900 -9.9613939 -9.9613939 1.7874003e-05 2.290102e-05 2.2585179e-05 8.1358113e-06 -9.9613939 0 712000 -9.9613939 -9.9613939 -8.4954203e-07 -9.4864326e-07 -1.021246e-06 -5.7873684e-07 -9.9613939 0 712017 -9.9613939 -9.9613939 1.9312885e-08 2.6144621e-08 -2.1139211e-08 5.2933244e-08 -9.9613939 0 Loop time of 8.13672 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 = -9.96132977589 -9.96139388524 -9.96139388524 Force two-norm initial, final = 0.0323169 2.89804e-10 Force max component initial, final = 0.0315142 1.39316e-10 Final line search alpha, max atom move = 1 1.39316e-10 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8879 | 7.8879 | 7.8879 | 0.0 | 96.94 Neigh | 0.0080411 | 0.0080411 | 0.0080411 | 0.0 | 0.10 Comm | 0.058934 | 0.058934 | 0.058934 | 0.0 | 0.72 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.02 Other | | 0.1803 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 712017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712017 -9.9603629 -9.9603629 2.1806774 -0.62307522 0.080680875 7.0844267 -9.9603629 0 712100 -9.9603849 -9.9603849 -0.079337966 -0.23940992 0.025554472 -0.024158452 -9.9603849 0 712200 -9.9603851 -9.9603851 0.041663896 -0.0032750729 0.06324912 0.065017642 -9.9603851 0 712300 -9.9603852 -9.9603852 0.0080680068 -0.01428789 -0.034274386 0.072766296 -9.9603852 0 712400 -9.9603852 -9.9603852 0.0024164975 0.0011462801 0.0046370923 0.0014661201 -9.9603852 0 712500 -9.9603852 -9.9603852 0.00015008689 -0.00044499457 0.00050459061 0.00039066461 -9.9603852 0 712600 -9.9603852 -9.9603852 -5.4121024e-06 -2.0430098e-05 4.2012363e-05 -3.7818571e-05 -9.9603852 0 712635 -9.9603852 -9.9603852 -1.8929899e-05 2.5518537e-05 -1.5274359e-05 -6.7033876e-05 -9.9603852 0 Loop time of 4.76231 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 = -9.96036285562 -9.9603852303 -9.9603852303 Force two-norm initial, final = 0.0190841 2.20304e-07 Force max component initial, final = 0.0186488 1.76458e-07 Final line search alpha, max atom move = 1 1.76458e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6162 | 4.6162 | 4.6162 | 0.0 | 96.93 Neigh | 0.0057702 | 0.0057702 | 0.0057702 | 0.0 | 0.12 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 0.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.1048 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 712635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712635 -9.9600768 -9.9600768 0.76162546 -0.061668695 0.11947554 2.2270695 -9.9600768 0 712700 -9.9600789 -9.9600789 -0.041151795 -0.034595169 -0.00080764361 -0.088052573 -9.9600789 0 712800 -9.960079 -9.960079 -0.0025719021 0.0030351048 0.0039297603 -0.014680572 -9.960079 0 712836 -9.960079 -9.960079 -6.0234796e-05 -0.00023720231 -6.5500924e-05 0.00012199885 -9.960079 0 Loop time of 1.551 on 1 procs for 201 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96007677655 -9.96007899053 -9.96007899053 Force two-norm initial, final = 0.00598436 1.20083e-06 Force max component initial, final = 0.00586307 6.24491e-07 Final line search alpha, max atom move = 1 6.24491e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 96.91 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.15 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Other | | 0.03411 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 712836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712836 -9.960456 -9.960456 -0.92544998 0.10764639 -0.14450108 -2.7394952 -9.960456 0 712900 -9.9604592 -9.9604592 -0.006109866 -0.0034637891 -0.1501299 0.13526409 -9.9604592 0 713000 -9.9604592 -9.9604592 0.0051088131 0.0083422469 0.00075187047 0.0062323219 -9.9604592 0 713100 -9.9604592 -9.9604592 0.0027057844 0.0056276355 0.0008410527 0.0016486651 -9.9604592 0 713200 -9.9604592 -9.9604592 1.220838e-05 -0.00011169132 7.9351664e-05 6.8964796e-05 -9.9604592 0 713300 -9.9604592 -9.9604592 1.4106206e-06 -1.0550037e-06 -6.4796839e-06 1.176655e-05 -9.9604592 0 713396 -9.9604592 -9.9604592 1.1749397e-07 6.0610184e-07 1.7094171e-07 -4.2456162e-07 -9.9604592 0 Loop time of 4.367 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 = -9.96045597963 -9.96045921152 -9.96045921152 Force two-norm initial, final = 0.00735408 2.02061e-09 Force max component initial, final = 0.00721236 1.59563e-09 Final line search alpha, max atom move = 1 1.59563e-09 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2355 | 4.2355 | 4.2355 | 0.0 | 96.99 Neigh | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.05 Comm | 0.031587 | 0.031587 | 0.031587 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.02 Other | | 0.09674 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 713396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713396 -9.9615087 -9.9615087 -2.2291349 0.68199057 -0.14161907 -7.2277762 -9.9615087 0 713400 -9.9615226 -9.9615226 -4.8275788 -7.2336543 -0.45102279 -6.7980593 -9.9615226 0 713500 -9.9615332 -9.9615332 -0.14693863 -0.25806019 -0.097840966 -0.084914745 -9.9615332 0 713600 -9.9615333 -9.9615333 -0.0084070966 0.011677827 -0.017757894 -0.019141222 -9.9615333 0 713700 -9.9615333 -9.9615333 -0.012741624 -0.0058426858 -0.015139269 -0.017242917 -9.9615333 0 713800 -9.9615333 -9.9615333 -0.00049610098 0.0017146921 -0.0054770446 0.0022740496 -9.9615333 0 713900 -9.9615333 -9.9615333 -8.7227283e-06 0.00041084935 -0.00031293567 -0.00012408186 -9.9615333 0 714000 -9.9615333 -9.9615333 7.0125395e-06 5.8553922e-06 8.4232026e-06 6.7590237e-06 -9.9615333 0 714052 -9.9615333 -9.9615333 -3.2258807e-06 -1.2465564e-06 -5.3140473e-06 -3.1170386e-06 -9.9615333 0 Loop time of 5.09969 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96150867388 -9.9615332887 -9.9615332887 Force two-norm initial, final = 0.0194835 1.6569e-08 Force max component initial, final = 0.019028 1.39885e-08 Final line search alpha, max atom move = 1 1.39885e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9455 | 4.9455 | 4.9455 | 0.0 | 96.98 Neigh | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 0.09 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.71 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.1124 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 714052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714052 -9.9632544 -9.9632544 -3.5189141 1.1013334 -0.063550083 -11.594526 -9.9632544 0 714100 -9.9633181 -9.9633181 -0.044056521 0.19586233 -0.049694772 -0.27833712 -9.9633181 0 714200 -9.9633197 -9.9633197 0.0052651496 0.009904971 0.083346139 -0.077455661 -9.9633197 0 714300 -9.9633199 -9.9633199 0.029290947 0.0019171624 0.13166531 -0.045709633 -9.9633199 0 714400 -9.9633201 -9.9633201 -0.017611118 -0.040594555 -0.040100385 0.027861588 -9.9633201 0 714500 -9.9633202 -9.9633202 0.0010917171 0.00018639815 0.0021546824 0.00093407088 -9.9633202 0 714600 -9.9633202 -9.9633202 0.00057110688 -0.00011507302 0.00018473244 0.0016436612 -9.9633202 0 714686 -9.9633202 -9.9633202 -1.832785e-06 2.3915374e-05 -3.3511247e-05 4.0975183e-06 -9.9633202 0 Loop time of 4.88928 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 = -9.96325441268 -9.96332024773 -9.96332024773 Force two-norm initial, final = 0.0312678 1.26925e-07 Force max component initial, final = 0.0305206 8.81984e-08 Final line search alpha, max atom move = 1 8.81984e-08 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7346 | 4.7346 | 4.7346 | 0.0 | 96.84 Neigh | 0.01006 | 0.01006 | 0.01006 | 0.0 | 0.21 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1079 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 714686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714686 -9.9657164 -9.9657164 -5.0274111 1.2887051 -0.20016021 -16.170778 -9.9657164 0 714700 -9.9658251 -9.9658251 1.5965647 4.1392853 1.8432194 -1.1928106 -9.9658251 0 714800 -9.9658445 -9.9658445 0.23252891 -0.044900303 0.31101293 0.4314741 -9.9658445 0 714900 -9.9658453 -9.9658453 -0.010821649 -0.020675384 0.030784148 -0.04257371 -9.9658453 0 715000 -9.9658454 -9.9658454 -0.0020379293 -0.038636364 0.002638782 0.029883794 -9.9658454 0 715100 -9.9658454 -9.9658454 0.0066805613 0.0090027253 0.0087361465 0.002302812 -9.9658454 0 715200 -9.9658454 -9.9658454 -0.0042144105 -0.0040451006 -0.004034823 -0.0045633078 -9.9658454 0 715300 -9.9658454 -9.9658454 0.00037140968 0.00011380731 0.00015093467 0.00084948706 -9.9658454 0 715389 -9.9658454 -9.9658454 -1.4295845e-06 4.8700133e-06 3.3175734e-06 -1.247634e-05 -9.9658454 0 Loop time of 5.5196 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96571636425 -9.96584540604 -9.96584540604 Force two-norm initial, final = 0.0435401 1.35519e-07 Force max component initial, final = 0.0425593 3.28358e-08 Final line search alpha, max atom move = 0.5 1.64179e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3392 | 5.3392 | 5.3392 | 0.0 | 96.73 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 0.29 Comm | 0.0409 | 0.0409 | 0.0409 | 0.0 | 0.74 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.02 Other | | 0.1221 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 715389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715389 -9.968927 -9.968927 -6.4076381 1.5235622 -0.12474167 -20.621735 -9.968927 0 715400 -9.9690961 -9.9690961 -1.6407751 -3.7815244 -2.2832567 1.1424557 -9.9690961 0 715500 -9.9691345 -9.9691345 -0.34089129 -0.18077417 -0.50151378 -0.34038592 -9.9691345 0 715600 -9.9691379 -9.9691379 -0.22604966 -0.28790051 -0.21069805 -0.17955043 -9.9691379 0 715700 -9.9691398 -9.9691398 0.068049684 0.15247383 0.14219785 -0.090522627 -9.9691398 0 715800 -9.9691408 -9.9691408 -0.010702885 -0.0050041567 -0.011503314 -0.015601184 -9.9691408 0 715900 -9.9691408 -9.9691408 0.0016332405 0.0029778917 0.0030581402 -0.0011363105 -9.9691408 0 716000 -9.9691408 -9.9691408 0.00079095585 0.00053458774 0.00036049523 0.0014777846 -9.9691408 0 716100 -9.9691408 -9.9691408 -0.0003483231 -0.0013698609 0.00018276612 0.00014212552 -9.9691408 0 716200 -9.9691408 -9.9691408 -6.8797437e-05 -2.2286537e-06 -0.00018884426 -1.53194e-05 -9.9691408 0 716253 -9.9691408 -9.9691408 6.8305984e-05 0.0001826717 3.9709846e-05 -1.7463594e-05 -9.9691408 0 Loop time of 6.63553 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 = -9.96892704218 -9.96914079731 -9.96914079731 Force two-norm initial, final = 0.0554899 4.95361e-07 Force max component initial, final = 0.05426 4.80478e-07 Final line search alpha, max atom move = 1 4.80478e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4245 | 6.4245 | 6.4245 | 0.0 | 96.82 Neigh | 0.014661 | 0.014661 | 0.014661 | 0.0 | 0.22 Comm | 0.048243 | 0.048243 | 0.048243 | 0.0 | 0.73 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.1469 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 716253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716253 -9.9729284 -9.9729284 -7.8269116 1.6199912 -0.15459868 -24.946127 -9.9729284 0 716300 -9.9732263 -9.9732263 -0.58921543 -0.41076047 0.045142164 -1.402028 -9.9732263 0 716400 -9.9732464 -9.9732464 -0.27174846 -0.49419095 0.29292061 -0.61397505 -9.9732464 0 716500 -9.973247 -9.973247 0.0061436436 0.061774163 -0.029957718 -0.013385515 -9.973247 0 716600 -9.9732472 -9.9732472 -0.060869474 -0.040295405 -0.0095496574 -0.13276336 -9.9732472 0 716700 -9.9732472 -9.9732472 -0.004418529 -0.0049227427 -0.0020437085 -0.006289136 -9.9732472 0 716800 -9.9732473 -9.9732473 -0.0069799888 -0.0039867901 -0.0094340321 -0.0075191443 -9.9732473 0 716832 -9.9732473 -9.9732473 0.00030315028 -0.00013169109 0.00025078784 0.00079035409 -9.9732473 0 Loop time of 4.4608 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97292839563 -9.97324725021 -9.97324725021 Force two-norm initial, final = 0.0670845 2.57514e-06 Force max component initial, final = 0.0656173 2.07892e-06 Final line search alpha, max atom move = 1 2.07892e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3061 | 4.3061 | 4.3061 | 0.0 | 96.53 Neigh | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.50 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 0.74 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.09841 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716832 -9.9777544 -9.9777544 -9.2351438 1.6327545 -0.22480262 -29.113383 -9.9777544 0 716900 -9.9781671 -9.9781671 -1.136143 -1.8973272 -2.0679649 0.55686302 -9.9781671 0 717000 -9.9781865 -9.9781865 0.37156825 1.2191029 0.03652371 -0.14092188 -9.9781865 0 717100 -9.9781954 -9.9781954 0.19952259 0.39841195 0.35212923 -0.1519734 -9.9781954 0 717200 -9.9781985 -9.9781985 -0.10034832 -0.1784474 0.25832222 -0.38091978 -9.9781985 0 717300 -9.9781988 -9.9781988 0.042460361 0.018920255 0.071384455 0.037076374 -9.9781988 0 717400 -9.9781989 -9.9781989 0.021616056 0.030749425 0.02048599 0.013612753 -9.9781989 0 717500 -9.9781989 -9.9781989 0.025062068 0.036985811 0.021856765 0.016343626 -9.9781989 0 717600 -9.978199 -9.978199 -0.0028963577 0.0021820851 -0.0042117577 -0.0066594004 -9.978199 0 717700 -9.978199 -9.978199 8.3486643e-05 8.1427561e-05 5.1433381e-06 0.00016388903 -9.978199 0 717800 -9.978199 -9.978199 -1.463309e-05 -3.6382207e-05 -2.9823742e-06 -4.5346877e-06 -9.978199 0 717896 -9.978199 -9.978199 5.2293469e-08 7.1199655e-08 -3.9028696e-08 1.2470945e-07 -9.978199 0 Loop time of 8.25743 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 = -9.97775435776 -9.97819895352 -9.97819895352 Force two-norm initial, final = 0.0782507 4.70342e-10 Force max component initial, final = 0.0765491 3.27905e-10 Final line search alpha, max atom move = 0.5 1.63953e-10 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9948 | 7.9948 | 7.9948 | 0.0 | 96.82 Neigh | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.23 Comm | 0.060205 | 0.060205 | 0.060205 | 0.0 | 0.73 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.01 Other | | 0.1822 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 717896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717896 -9.9834302 -9.9834302 -10.572947 1.4113251 -0.12152499 -33.00864 -9.9834302 0 717900 -9.9836577 -9.9836577 12.285738 25.526811 33.324534 -21.994132 -9.9836577 0 718000 -9.984014 -9.984014 -0.26475851 0.0047588244 0.57244563 -1.37148 -9.984014 0 718100 -9.9840149 -9.9840149 0.0043739637 -0.094929008 0.0068839962 0.1011669 -9.9840149 0 718200 -9.9840149 -9.9840149 0.0027212025 0.0041576666 0.0020277343 0.0019782066 -9.9840149 0 718300 -9.9840149 -9.9840149 0.0024169203 -0.00056100097 0.0061286644 0.0016830974 -9.9840149 0 718400 -9.9840149 -9.9840149 0.00017449415 0.00042204599 -9.8004353e-05 0.00019944083 -9.9840149 0 718500 -9.9840149 -9.9840149 1.2477131e-05 4.0929687e-06 9.18061e-06 2.4157813e-05 -9.9840149 0 718592 -9.9840149 -9.9840149 2.2870485e-05 1.842107e-05 -2.2109773e-06 5.2401361e-05 -9.9840149 0 Loop time of 5.27622 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98343015848 -9.98401493188 -9.98401493188 Force two-norm initial, final = 0.0886624 1.49871e-07 Force max component initial, final = 0.0867517 1.37721e-07 Final line search alpha, max atom move = 1 1.37721e-07 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0856 | 5.0856 | 5.0856 | 0.0 | 96.39 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 0.63 Comm | 0.040221 | 0.040221 | 0.040221 | 0.0 | 0.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.02 Other | | 0.1161 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718592 -9.9899332 -9.9899332 -11.988298 0.67084605 -0.14187856 -36.493863 -9.9899332 0 718600 -9.9904312 -9.9904312 -10.953123 -19.567553 -0.26599243 -13.025823 -9.9904312 0 718700 -9.9906401 -9.9906401 -0.29363071 0.32531989 -0.56917963 -0.63703239 -9.9906401 0 718800 -9.9906643 -9.9906643 -0.24491553 -0.20223942 -0.28919129 -0.24331588 -9.9906643 0 718900 -9.9906647 -9.9906647 -0.033445307 -0.016883336 -0.030665774 -0.05278681 -9.9906647 0 719000 -9.9906647 -9.9906647 0.031600807 0.049036727 -0.0093532633 0.055118957 -9.9906647 0 719100 -9.9906647 -9.9906647 -0.0094608967 -0.014359831 -0.005185665 -0.0088371942 -9.9906647 0 719200 -9.9906647 -9.9906647 0.00052713642 0.00070138451 0.00072003634 0.00015998841 -9.9906647 0 719270 -9.9906647 -9.9906647 -0.00068057429 -0.00032634394 -0.00070178853 -0.0010135904 -9.9906647 0 Loop time of 5.27389 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98993322173 -9.99066470764 -9.99066470764 Force two-norm initial, final = 0.09795 3.35377e-06 Force max component initial, final = 0.0958626 2.66258e-06 Final line search alpha, max atom move = 1 2.66258e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0612 | 5.0612 | 5.0612 | 0.0 | 95.97 Neigh | 0.054769 | 0.054769 | 0.054769 | 0.0 | 1.04 Comm | 0.04097 | 0.04097 | 0.04097 | 0.0 | 0.78 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.116 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 719270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719270 -9.9971829 -9.9971829 -13.01725 -0.099034068 0.19955571 -39.152272 -9.9971829 0 719300 -9.9979214 -9.9979214 -0.014141663 -2.4051672 -2.9586946 5.3214368 -9.9979214 0 719400 -9.9980366 -9.9980366 -0.051404931 -0.077978788 -0.0051014834 -0.071134521 -9.9980366 0 719500 -9.9980388 -9.9980388 0.051298599 -0.069244326 -0.070190795 0.29333092 -9.9980388 0 719600 -9.998039 -9.998039 -0.046464601 -0.078193004 -0.076862981 0.015662181 -9.998039 0 719700 -9.998039 -9.998039 0.024364641 0.020630182 0.034605784 0.017857957 -9.998039 0 719800 -9.998039 -9.998039 -0.0068615001 -0.00066724814 -0.011230873 -0.0086863793 -9.998039 0 719900 -9.998039 -9.998039 0.00044060571 -0.00079238004 0.0011083906 0.0010058066 -9.998039 0 719958 -9.998039 -9.998039 -4.0718569e-05 0.00023263183 -6.6536505e-05 -0.00028825103 -9.998039 0 Loop time of 5.40297 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 = -9.99718288829 -9.99803902921 -9.99803902921 Force two-norm initial, final = 0.10506 1.0078e-06 Force max component initial, final = 0.102787 7.5679e-07 Final line search alpha, max atom move = 1 7.5679e-07 Iterations, force evaluations = 688 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.192 | 5.192 | 5.192 | 0.0 | 96.10 Neigh | 0.049614 | 0.049614 | 0.049614 | 0.0 | 0.92 Comm | 0.041527 | 0.041527 | 0.041527 | 0.0 | 0.77 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.1188 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719958 -10.00493 -10.00493 -13.515195 -1.276202 0.72346249 -39.992845 -10.00493 0 720000 -10.005797 -10.005797 -0.054523227 -0.61306521 4.9590963 -4.5096008 -10.005797 0 720100 -10.00585 -10.00585 -0.06950527 -0.075295429 -0.46380421 0.33058383 -10.00585 0 720200 -10.00585 -10.00585 -0.17116698 -0.18816027 -0.23983905 -0.085501627 -10.00585 0 720300 -10.005851 -10.005851 -0.013604397 0.019174143 0.049593428 -0.10958076 -10.005851 0 720400 -10.005851 -10.005851 -0.0022427931 -0.022530883 0.014234385 0.0015681184 -10.005851 0 720500 -10.005851 -10.005851 0.0013943548 0.0019869341 0.00083276491 0.0013633654 -10.005851 0 720569 -10.005851 -10.005851 2.286909e-05 1.1788703e-05 2.1701268e-05 3.5117299e-05 -10.005851 0 Loop time of 4.72867 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 = -10.0049302185 -10.0058505454 -10.0058505454 Force two-norm initial, final = 0.107415 1.22114e-07 Force max component initial, final = 0.104932 9.21462e-08 Final line search alpha, max atom move = 1 9.21462e-08 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5471 | 4.5471 | 4.5471 | 0.0 | 96.16 Neigh | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.89 Comm | 0.036123 | 0.036123 | 0.036123 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.02 Other | | 0.1027 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 720569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720569 -10.012717 -10.012717 -13.362663 -2.8612 1.5522247 -38.779014 -10.012717 0 720600 -10.013524 -10.013524 0.31967739 -1.0616388 3.4785649 -1.4578939 -10.013524 0 720700 -10.013588 -10.013588 0.39401032 -0.45540565 0.37930153 1.2581351 -10.013588 0 720800 -10.013589 -10.013589 0.089051562 0.23722908 0.097995198 -0.068069596 -10.013589 0 720900 -10.013589 -10.013589 -0.0073994284 -0.0074792702 -0.0069936794 -0.0077253357 -10.013589 0 721000 -10.013589 -10.013589 0.00063218938 -0.00041600225 -0.00013859446 0.0024511648 -10.013589 0 721100 -10.013589 -10.013589 -6.9154974e-05 1.9523296e-06 0.00014137503 -0.00035079228 -10.013589 0 721200 -10.013589 -10.013589 1.8832183e-05 -1.007046e-05 -5.5414851e-05 0.00012198186 -10.013589 0 721300 -10.013589 -10.013589 -1.2896643e-08 1.5077353e-06 1.2298138e-06 -2.776239e-06 -10.013589 0 Loop time of 5.69839 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 = -10.0127165325 -10.0135886537 -10.0135886537 Force two-norm initial, final = 0.104435 9.11943e-09 Force max component initial, final = 0.101686 7.28052e-09 Final line search alpha, max atom move = 0.5 3.64026e-09 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4893 | 5.4893 | 5.4893 | 0.0 | 96.33 Neigh | 0.042275 | 0.042275 | 0.042275 | 0.0 | 0.74 Comm | 0.042412 | 0.042412 | 0.042412 | 0.0 | 0.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.02 Other | | 0.1233 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 721300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721300 -10.019786 -10.019786 -11.879036 -4.7153837 2.8793005 -33.801026 -10.019786 0 721400 -10.020444 -10.020444 0.68111907 1.4438524 -1.0045109 1.6040156 -10.020444 0 721500 -10.020455 -10.020455 0.10207226 0.27261904 -0.15312838 0.18672611 -10.020455 0 721600 -10.020457 -10.020457 0.040753187 0.29593518 -0.16708929 -0.006586326 -10.020457 0 721700 -10.020458 -10.020458 0.0043790263 -0.12793886 0.00017965114 0.14089629 -10.020458 0 721800 -10.020458 -10.020458 0.011837174 0.032124166 -0.010511077 0.013898433 -10.020458 0 721900 -10.020458 -10.020458 0.000535328 2.3207264e-05 0.0011602741 0.00042250266 -10.020458 0 722000 -10.020458 -10.020458 5.9550688e-06 2.4548657e-05 -1.7288085e-05 1.0604634e-05 -10.020458 0 722006 -10.020458 -10.020458 -3.5993038e-09 -5.6586171e-07 6.997739e-07 -1.447101e-07 -10.020458 0 Loop time of 5.4486 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 = -10.0197858308 -10.0204575996 -10.0204575996 Force two-norm initial, final = 0.0919099 2.32326e-08 Force max component initial, final = 0.0885831 4.42609e-09 Final line search alpha, max atom move = 0.5 2.21304e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2607 | 5.2607 | 5.2607 | 0.0 | 96.55 Neigh | 0.026372 | 0.026372 | 0.026372 | 0.0 | 0.48 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 0.75 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.02 Other | | 0.1198 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 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 : 722006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722006 -10.02515 -10.02515 -9.1013235 -6.675446 4.5704958 -25.19902 -10.02515 0 722100 -10.025509 -10.025509 -0.42455987 -1.4056465 -0.12962648 0.2615934 -10.025509 0 722200 -10.025512 -10.025512 0.013735593 0.072465827 -0.055163546 0.023904498 -10.025512 0 722300 -10.025512 -10.025512 0.095568334 0.13507293 0.12491787 0.0267142 -10.025512 0 722400 -10.025513 -10.025513 -0.02502525 -0.031778917 -0.044677953 0.0013811195 -10.025513 0 722500 -10.025513 -10.025513 -0.00441526 -0.0083513091 -0.0082508098 0.0033563389 -10.025513 0 722600 -10.025513 -10.025513 -0.00057220267 -0.0017269396 -0.0014337948 0.0014441264 -10.025513 0 722700 -10.025513 -10.025513 -6.0947332e-05 -0.00023024482 -0.00068120537 0.00072860819 -10.025513 0 722712 -10.025513 -10.025513 -4.2274047e-07 -7.3601552e-07 2.9330102e-07 -8.2550691e-07 -10.025513 0 Loop time of 5.41528 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 = -10.0251499594 -10.0255126616 -10.0255126616 Force two-norm initial, final = 0.0708841 2.35055e-07 Force max component initial, final = 0.0660084 4.24691e-08 Final line search alpha, max atom move = 0.5 2.12346e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2295 | 5.2295 | 5.2295 | 0.0 | 96.57 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.48 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.02 Other | | 0.1188 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 722712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722712 -10.027925 -10.027925 -4.4565988 -7.867854 6.768633 -12.270575 -10.027925 0 722800 -10.028015 -10.028015 0.27943845 0.24910078 0.2370402 0.35217439 -10.028015 0 722900 -10.028015 -10.028015 0.01027136 -0.019024026 0.03120399 0.018634115 -10.028015 0 723000 -10.028015 -10.028015 0.0052348506 0.016122401 0.0021984057 -0.0026162549 -10.028015 0 723100 -10.028015 -10.028015 -0.0089711662 -0.0026513778 -0.014368784 -0.0098933371 -10.028015 0 723200 -10.028015 -10.028015 -0.00010133852 -0.00012808376 -4.1393096e-05 -0.00013453872 -10.028015 0 723300 -10.028015 -10.028015 -4.1345834e-05 -0.00018953148 9.2121845e-05 -2.6627873e-05 -10.028015 0 723359 -10.028015 -10.028015 1.5854251e-06 4.5222578e-06 -1.2297346e-06 1.463752e-06 -10.028015 0 Loop time of 4.96446 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0279253934 -10.0280151368 -10.0280151368 Force two-norm initial, final = 0.0427392 1.6729e-08 Force max component initial, final = 0.0321318 1.18418e-08 Final line search alpha, max atom move = 1 1.18418e-08 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8104 | 4.8104 | 4.8104 | 0.0 | 96.90 Neigh | 0.0085602 | 0.0085602 | 0.0085602 | 0.0 | 0.17 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.1088 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 723359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723359 -10.027857 -10.027857 0.014038196 -9.0052114 8.2388324 0.8084936 -10.027857 0 723400 -10.027862 -10.027862 0.00073801412 0.0060898234 -0.0094721166 0.0055963355 -10.027862 0 723500 -10.027862 -10.027862 0.0021418491 0.0019598831 0.00095968897 0.0035059754 -10.027862 0 723600 -10.027862 -10.027862 0.0005176095 0.00027609433 0.00091332806 0.00036340612 -10.027862 0 723700 -10.027862 -10.027862 2.7756831e-06 7.7510055e-06 4.1972828e-06 -3.6212391e-06 -10.027862 0 723719 -10.027862 -10.027862 -5.9273556e-09 3.5905276e-07 4.4150003e-08 -4.2098483e-07 -10.027862 0 Loop time of 2.80486 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 = -10.027856825 -10.0278622213 -10.0278622213 Force two-norm initial, final = 0.0320314 4.99667e-09 Force max component initial, final = 0.0235773 1.1022e-09 Final line search alpha, max atom move = 0.5 5.511e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7226 | 2.7226 | 2.7226 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 0.71 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.02 Other | | 0.06188 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723719 -10.025536 -10.025536 4.3940572 -8.2727871 9.0997175 12.355241 -10.025536 0 723800 -10.025619 -10.025619 0.035921302 0.073595006 -0.076055211 0.11022411 -10.025619 0 723900 -10.025619 -10.025619 0.023547607 0.17235308 -0.076671882 -0.025038377 -10.025619 0 724000 -10.025619 -10.025619 0.021434476 0.048625466 0.0032656278 0.012412334 -10.025619 0 724100 -10.025619 -10.025619 -0.032505534 -0.037734496 -0.1272544 0.067472293 -10.025619 0 724200 -10.025619 -10.025619 -0.00049987182 -0.00039145197 -0.0002005893 -0.00090757419 -10.025619 0 724300 -10.025619 -10.025619 -2.2182537e-05 -5.6865938e-06 -7.696373e-05 1.6102713e-05 -10.025619 0 724400 -10.025619 -10.025619 -3.6112651e-06 -7.7897859e-06 2.3604771e-06 -5.4044866e-06 -10.025619 0 724425 -10.025619 -10.025619 -6.891257e-11 -1.1732507e-10 -1.3940379e-09 1.3046252e-09 -10.025619 0 Loop time of 5.468 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 = -10.0255362867 -10.0256194514 -10.0256194514 Force two-norm initial, final = 0.0462319 1.21733e-09 Force max component initial, final = 0.0323483 2.56362e-10 Final line search alpha, max atom move = 0.5 1.28181e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.301 | 5.301 | 5.301 | 0.0 | 96.95 Neigh | 0.0067062 | 0.0067062 | 0.0067062 | 0.0 | 0.12 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724425 -10.021974 -10.021974 6.7734564 -7.6031505 8.9856726 18.937847 -10.021974 0 724500 -10.022158 -10.022158 0.2838508 0.18610573 0.51401561 0.15143106 -10.022158 0 724600 -10.02216 -10.02216 -0.015061933 -0.085811172 0.0091276317 0.031497742 -10.02216 0 724700 -10.02216 -10.02216 0.031144145 0.19627449 -0.062529918 -0.040312141 -10.02216 0 724800 -10.02216 -10.02216 0.016372218 0.0034996719 0.030548518 0.015068464 -10.02216 0 724900 -10.02216 -10.02216 0.00032344157 -0.00021563144 0.0012880333 -0.00010207719 -10.02216 0 725000 -10.02216 -10.02216 0.00011214531 -0.00012723011 0.00027246106 0.00019120498 -10.02216 0 725012 -10.02216 -10.02216 9.2924252e-06 2.0051798e-05 2.7988711e-07 7.5455901e-06 -10.02216 0 Loop time of 4.46138 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0219738393 -10.0221604656 -10.0221604656 Force two-norm initial, final = 0.0595023 9.47339e-08 Force max component initial, final = 0.0495902 5.25299e-08 Final line search alpha, max atom move = 1 5.25299e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3189 | 4.3189 | 4.3189 | 0.0 | 96.81 Neigh | 0.010722 | 0.010722 | 0.010722 | 0.0 | 0.24 Comm | 0.032611 | 0.032611 | 0.032611 | 0.0 | 0.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02 Other | | 0.09831 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 725012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725012 -10.018058 -10.018058 7.7227109 -6.5592009 8.1640803 21.563253 -10.018058 0 725100 -10.018285 -10.018285 0.028858052 0.32214168 0.0044067756 -0.2399743 -10.018285 0 725200 -10.018286 -10.018286 0.046641992 0.18612229 -0.079388817 0.033192505 -10.018286 0 725300 -10.018288 -10.018288 0.22245509 0.098167561 0.43733877 0.13185893 -10.018288 0 725400 -10.01829 -10.01829 -0.17786088 -0.21267033 -0.074158316 -0.24675399 -10.01829 0 725500 -10.01829 -10.01829 0.0073965522 0.0013418071 0.0017136151 0.019134234 -10.01829 0 725600 -10.01829 -10.01829 0.0060693721 -0.00673682 0.0062389286 0.018706008 -10.01829 0 725700 -10.01829 -10.01829 0.0016492784 -0.0019827589 0.0029528885 0.0039777055 -10.01829 0 725800 -10.01829 -10.01829 0.0001199087 0.00026683738 0.00023064941 -0.00013776068 -10.01829 0 725900 -10.01829 -10.01829 -0.00011934611 0.00040338259 0.00046891905 -0.00123034 -10.01829 0 726000 -10.01829 -10.01829 -5.7874563e-06 -3.3394149e-06 -2.1182407e-06 -1.1904713e-05 -10.01829 0 726019 -10.01829 -10.01829 -1.7406106e-05 4.0373591e-05 1.3093235e-05 -0.00010568514 -10.01829 0 Loop time of 7.82284 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 = -10.018057589 -10.0182896276 -10.0182896276 Force two-norm initial, final = 0.0641003 2.98692e-07 Force max component initial, final = 0.0564778 2.76791e-07 Final line search alpha, max atom move = 1 2.76791e-07 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5775 | 7.5775 | 7.5775 | 0.0 | 96.86 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.19 Comm | 0.056287 | 0.056287 | 0.056287 | 0.0 | 0.72 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.02 Other | | 0.1727 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 726019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726019 -10.01436 -10.01436 7.6326345 -5.3171183 7.0935399 21.121482 -10.01436 0 726100 -10.014573 -10.014573 0.032632101 0.01967169 0.6030989 -0.52487429 -10.014573 0 726200 -10.014575 -10.014575 -0.062655003 -0.089090265 0.027815623 -0.12669037 -10.014575 0 726300 -10.014576 -10.014576 -0.13435776 -0.012579008 -0.26363675 -0.12685751 -10.014576 0 726400 -10.014576 -10.014576 0.023709236 0.061464498 0.0036485791 0.0060146318 -10.014576 0 726500 -10.014576 -10.014576 0.0010520712 -0.0024525605 0.0026423411 0.0029664329 -10.014576 0 726600 -10.014576 -10.014576 2.0683987e-06 7.0686961e-06 -6.1706425e-05 6.0842925e-05 -10.014576 0 726608 -10.014576 -10.014576 2.1991903e-05 2.4549103e-05 8.3795842e-05 -4.2369236e-05 -10.014576 0 Loop time of 4.58302 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0143604719 -10.0145761793 -10.0145761793 Force two-norm initial, final = 0.0612808 2.57519e-07 Force max component initial, final = 0.055335 2.19574e-07 Final line search alpha, max atom move = 1 2.19574e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.432 | 4.432 | 4.432 | 0.0 | 96.71 Neigh | 0.017237 | 0.017237 | 0.017237 | 0.0 | 0.38 Comm | 0.033709 | 0.033709 | 0.033709 | 0.0 | 0.74 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.02 Other | | 0.09916 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 726608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726608 -10.011217 -10.011217 6.6394622 -4.004536 5.6864336 18.236489 -10.011217 0 726700 -10.011377 -10.011377 0.074376472 -0.0043605896 0.19153703 0.035952971 -10.011377 0 726800 -10.011378 -10.011378 -0.0030822223 -0.063937967 0.090654589 -0.035963289 -10.011378 0 726900 -10.011378 -10.011378 0.035742899 0.038817793 0.034523427 0.033887475 -10.011378 0 727000 -10.011378 -10.011378 0.010306842 0.010902103 0.0041377007 0.015880723 -10.011378 0 727100 -10.011378 -10.011378 0.00016637402 0.0013996105 0.00030359788 -0.0012040863 -10.011378 0 727200 -10.011378 -10.011378 0.00024151986 0.00036399179 0.00017637479 0.00018419299 -10.011378 0 727300 -10.011378 -10.011378 6.3495262e-06 1.80401e-05 1.5659059e-05 -1.465058e-05 -10.011378 0 727314 -10.011378 -10.011378 -5.6306807e-08 -6.7674289e-07 2.2561778e-07 2.8220469e-07 -10.011378 0 Loop time of 5.47869 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 = -10.0112170902 -10.0113779337 -10.0113779337 Force two-norm initial, final = 0.052246 4.57316e-08 Force max component initial, final = 0.0477892 8.75483e-09 Final line search alpha, max atom move = 0.5 4.37742e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3094 | 5.3094 | 5.3094 | 0.0 | 96.91 Neigh | 0.008219 | 0.008219 | 0.008219 | 0.0 | 0.15 Comm | 0.039526 | 0.039526 | 0.039526 | 0.0 | 0.72 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 Other | | 0.1205 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727314 -10.008791 -10.008791 5.059105 -3.067241 4.1157002 14.128856 -10.008791 0 727400 -10.008888 -10.008888 0.066584679 -0.42111191 0.30223565 0.31863031 -10.008888 0 727500 -10.008888 -10.008888 0.044157243 0.044758558 0.074720525 0.012992645 -10.008888 0 727600 -10.008888 -10.008888 0.045265535 0.066103168 0.035370134 0.034323302 -10.008888 0 727700 -10.008888 -10.008888 -0.0018637443 -0.0016557572 -0.0015430761 -0.0023923996 -10.008888 0 727800 -10.008888 -10.008888 0.00062386667 0.0016755636 0.00074600356 -0.00054996711 -10.008888 0 727887 -10.008888 -10.008888 -0.0002019861 -0.00048259248 -0.00036635741 0.0002429916 -10.008888 0 Loop time of 4.41948 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 = -10.0087905829 -10.0088879226 -10.0088879226 Force two-norm initial, final = 0.0402535 2.1649e-06 Force max component initial, final = 0.0370337 1.26524e-06 Final line search alpha, max atom move = 1 1.26524e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2751 | 4.2751 | 4.2751 | 0.0 | 96.73 Neigh | 0.013675 | 0.013675 | 0.013675 | 0.0 | 0.31 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.02 Other | | 0.09764 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 727887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727887 -10.007164 -10.007164 3.5598221 -1.811938 2.8128702 9.6785342 -10.007164 0 727900 -10.0072 -10.0072 -0.34308615 -0.31717411 -0.49204754 -0.22003679 -10.0072 0 728000 -10.007207 -10.007207 0.25410873 0.35160148 0.37268113 0.038043595 -10.007207 0 728100 -10.007208 -10.007208 -0.071416284 0.017250412 -0.2018227 -0.029676564 -10.007208 0 728200 -10.007209 -10.007209 -0.054514808 -0.027780803 -0.11471195 -0.021051676 -10.007209 0 728300 -10.007209 -10.007209 -0.034235541 0.0044106209 -0.024484201 -0.082633044 -10.007209 0 728400 -10.007209 -10.007209 -0.00013804049 -1.2532901e-05 -0.00017771971 -0.00022386885 -10.007209 0 728500 -10.007209 -10.007209 -0.00015973779 5.0227783e-05 -0.00046358447 -6.5856676e-05 -10.007209 0 728600 -10.007209 -10.007209 -2.1873364e-06 6.8013738e-06 -6.4839243e-06 -6.8794585e-06 -10.007209 0 728604 -10.007209 -10.007209 -3.537595e-08 -7.4557636e-08 -1.0993699e-08 -2.0576515e-08 -10.007209 0 Loop time of 5.50793 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0071638222 -10.007208995 -10.007208995 Force two-norm initial, final = 0.0274104 3.45898e-09 Force max component initial, final = 0.0253734 9.76985e-10 Final line search alpha, max atom move = 0.5 4.88492e-10 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3335 | 5.3335 | 5.3335 | 0.0 | 96.83 Neigh | 0.01139 | 0.01139 | 0.01139 | 0.0 | 0.21 Comm | 0.04021 | 0.04021 | 0.04021 | 0.0 | 0.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 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 : 728604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728604 -10.00638 -10.00638 1.5223485 -1.2417419 1.2407173 4.5680701 -10.00638 0 728700 -10.00639 -10.00639 0.20820238 0.20134355 0.020729068 0.40253452 -10.00639 0 728800 -10.006391 -10.006391 -0.0098570566 0.011580296 0.0037389784 -0.044890444 -10.006391 0 728900 -10.006391 -10.006391 0.017620055 0.0216521 0.0034879927 0.027720073 -10.006391 0 729000 -10.006391 -10.006391 0.0018098263 0.0091963607 -0.0039833637 0.00021648181 -10.006391 0 729100 -10.006391 -10.006391 0.00046078459 -0.00079598191 0.001635045 0.0005432907 -10.006391 0 729200 -10.006391 -10.006391 4.3986445e-05 0.00010364395 -1.1990883e-05 4.0306263e-05 -10.006391 0 729300 -10.006391 -10.006391 1.0614666e-06 -6.4063077e-06 1.5068196e-05 -5.477489e-06 -10.006391 0 729309 -10.006391 -10.006391 3.6087093e-07 1.5129314e-06 -2.0052047e-06 1.574886e-06 -10.006391 0 Loop time of 5.47663 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0063800929 -10.0063907254 -10.0063907254 Force two-norm initial, final = 0.0131057 9.20018e-09 Force max component initial, final = 0.0119773 5.25784e-09 Final line search alpha, max atom move = 0.5 2.62892e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3115 | 5.3115 | 5.3115 | 0.0 | 96.99 Neigh | 0.0037072 | 0.0037072 | 0.0037072 | 0.0 | 0.07 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 0.71 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.02 Other | | 0.1214 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 729309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729309 -10.00645 -10.00645 -0.16314867 -0.067436907 -0.10221495 -0.31979415 -10.00645 0 729400 -10.00645 -10.00645 0.00017436016 0.00011477659 0.00032710646 8.1197431e-05 -10.00645 0 729419 -10.00645 -10.00645 5.5405597e-05 8.7195802e-05 -9.5747861e-05 0.00017476885 -10.00645 0 Loop time of 0.889245 on 1 procs for 110 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0064504517 -10.0064504927 -10.0064504927 Force two-norm initial, final = 0.000910731 8.22178e-07 Force max component initial, final = 0.000838538 4.58264e-07 Final line search alpha, max atom move = 0.5 2.29132e-07 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86341 | 0.86341 | 0.86341 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062306 | 0.0062306 | 0.0062306 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Other | | 0.01945 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 729419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729419 -10.007372 -10.007372 -1.6728954 1.3570496 -1.3776519 -4.9980838 -10.007372 0 729500 -10.007385 -10.007385 -0.0042398973 -0.16108065 0.060047345 0.088313612 -10.007385 0 729600 -10.007385 -10.007385 0.0011078448 0.001953088 0.0026671009 -0.0012966546 -10.007385 0 729700 -10.007385 -10.007385 -0.00042683181 -0.00028728755 -0.00041901207 -0.00057419581 -10.007385 0 729728 -10.007385 -10.007385 -5.3418096e-05 -0.00032217077 -0.00010158916 0.00026350564 -10.007385 0 Loop time of 2.43292 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0073720679 -10.0073849199 -10.0073849199 Force two-norm initial, final = 0.0143451 1.12473e-06 Force max component initial, final = 0.0131055 8.44692e-07 Final line search alpha, max atom move = 1 8.44692e-07 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3566 | 2.3566 | 2.3566 | 0.0 | 96.86 Neigh | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 0.20 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.72 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.02 Other | | 0.05364 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 729728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729728 -10.009132 -10.009132 -3.6779939 1.7434058 -2.8958907 -9.8814968 -10.009132 0 729800 -10.009181 -10.009181 0.079689763 0.080460995 0.091923772 0.066684522 -10.009181 0 729900 -10.009181 -10.009181 -0.0025670747 -0.0006562312 -0.0040508131 -0.0029941797 -10.009181 0 730000 -10.009181 -10.009181 0.0035957796 0.011164095 0.0029041395 -0.0032808961 -10.009181 0 730081 -10.009181 -10.009181 -4.8633509e-06 8.770139e-06 5.0663263e-06 -2.8426518e-05 -10.009181 0 Loop time of 2.71439 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.009131955 -10.0091807887 -10.0091807887 Force two-norm initial, final = 0.0279355 1.38868e-07 Force max component initial, final = 0.0259086 7.45332e-08 Final line search alpha, max atom move = 0.5 3.72666e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6258 | 2.6258 | 2.6258 | 0.0 | 96.74 Neigh | 0.008786 | 0.008786 | 0.008786 | 0.0 | 0.32 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.02 Other | | 0.05939 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 730081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730081 -10.011683 -10.011683 -4.8819667 2.9360845 -3.9384922 -13.643492 -10.011683 0 730100 -10.011769 -10.011769 1.1834501 1.6289833 1.0961018 0.82526515 -10.011769 0 730200 -10.011782 -10.011782 0.08979586 0.054573477 0.1187551 0.096059 -10.011782 0 730300 -10.011782 -10.011782 -0.0035267252 0.029825466 -0.056361799 0.015956158 -10.011782 0 730400 -10.011782 -10.011782 0.00035866551 0.00016814015 -0.0013534215 0.0022612779 -10.011782 0 730500 -10.011782 -10.011782 0.0010000133 0.0014290168 0.00095807735 0.0006129457 -10.011782 0 730600 -10.011782 -10.011782 4.6954077e-06 7.8088792e-06 6.8160582e-06 -5.3871432e-07 -10.011782 0 730700 -10.011782 -10.011782 6.3022527e-08 1.3735746e-07 7.4473339e-08 -2.2763223e-08 -10.011782 0 730798 -10.011782 -10.011782 5.7421161e-09 8.8261151e-09 5.386629e-09 3.0136043e-09 -10.011782 0 Loop time of 5.55525 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0116829821 -10.011781933 -10.011781933 Force two-norm initial, final = 0.038825 2.85309e-11 Force max component initial, final = 0.0357673 2.31327e-11 Final line search alpha, max atom move = 1 2.31327e-11 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3788 | 5.3788 | 5.3788 | 0.0 | 96.82 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 0.23 Comm | 0.040427 | 0.040427 | 0.040427 | 0.0 | 0.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.02 Other | | 0.1223 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730798 -10.014917 -10.014917 -6.0853111 3.9166616 -5.1810629 -16.991532 -10.014917 0 730800 -10.014926 -10.014926 -1.8256482 -2.6757231 -2.3473416 -0.45387997 -10.014926 0 730900 -10.015074 -10.015074 -0.016251931 -0.017161296 -0.018924789 -0.012669709 -10.015074 0 731000 -10.015074 -10.015074 0.016814027 0.015268774 0.0047642166 0.030409091 -10.015074 0 731100 -10.015074 -10.015074 0.00044120361 0.00032483753 0.00055885391 0.0004399194 -10.015074 0 731163 -10.015074 -10.015074 -4.7643644e-08 -5.2623181e-07 5.5920843e-07 -1.7590755e-07 -10.015074 0 Loop time of 2.83261 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0149169202 -10.0150737821 -10.0150737821 Force two-norm initial, final = 0.0486923 1.07688e-08 Force max component initial, final = 0.044536 2.51604e-09 Final line search alpha, max atom move = 0.5 1.25802e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.734 | 2.734 | 2.734 | 0.0 | 96.52 Neigh | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.53 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 0.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.02 Other | | 0.06202 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731163 -10.018643 -10.018643 -6.9051996 4.845785 -6.4075352 -19.153849 -10.018643 0 731200 -10.018836 -10.018836 0.83529198 0.79038515 2.2650773 -0.54958655 -10.018836 0 731300 -10.018848 -10.018848 -0.10424401 -0.084585006 -0.10584345 -0.12230358 -10.018848 0 731400 -10.018848 -10.018848 0.025639057 0.10739359 0.026277885 -0.056754304 -10.018848 0 731500 -10.018848 -10.018848 0.010828116 -0.0013941968 -0.0018414196 0.035719966 -10.018848 0 731586 -10.018848 -10.018848 0.00025011169 0.00047534937 0.00051585209 -0.0002408664 -10.018848 0 Loop time of 3.29332 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0186432132 -10.0188482906 -10.0188482906 Force two-norm initial, final = 0.055577 2.61018e-06 Force max component initial, final = 0.0501919 1.35151e-06 Final line search alpha, max atom move = 1 1.35151e-06 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1825 | 3.1825 | 3.1825 | 0.0 | 96.64 Neigh | 0.013709 | 0.013709 | 0.013709 | 0.0 | 0.42 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 0.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.02 Other | | 0.07219 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 731586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731586 -10.022517 -10.022517 -6.8926029 5.9352008 -7.4092766 -19.203733 -10.022517 0 731600 -10.022693 -10.022693 0.47215651 0.088841173 0.62026234 0.70736602 -10.022693 0 731700 -10.022731 -10.022731 -0.050519703 -0.061234352 -0.060007417 -0.030317341 -10.022731 0 731800 -10.022732 -10.022732 0.035398 0.060638618 0.0012762134 0.044279168 -10.022732 0 731900 -10.022732 -10.022732 6.3207744e-05 0.019204513 -0.023155269 0.0041403792 -10.022732 0 732000 -10.022732 -10.022732 0.010120748 0.0046578229 -0.0026996299 0.02840405 -10.022732 0 732100 -10.022732 -10.022732 -0.0026813651 -0.0028628909 -0.0013181695 -0.0038630349 -10.022732 0 732200 -10.022732 -10.022732 0.00070283033 0.00058953672 0.00026282837 0.0012561259 -10.022732 0 732300 -10.022732 -10.022732 0.005860208 0.018005031 -0.01195242 0.011528013 -10.022732 0 732400 -10.022732 -10.022732 0.00020056919 1.1926665e-05 0.00075929068 -0.00016950979 -10.022732 0 732500 -10.022732 -10.022732 1.5375757e-07 -6.1298517e-08 1.1918986e-07 4.0338137e-07 -10.022732 0 732600 -10.022732 -10.022732 1.2693077e-07 4.6672501e-07 -1.3826438e-07 5.2331662e-08 -10.022732 0 732700 -10.022732 -10.022732 6.8887249e-10 1.0704582e-09 3.6587594e-10 6.3028337e-10 -10.022732 0 732708 -10.022732 -10.022732 -9.0580774e-11 6.5193531e-10 -9.1910691e-10 -4.5707301e-12 -10.022732 0 Loop time of 8.80188 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 = -10.0225171928 -10.0227317007 -10.0227317007 Force two-norm initial, final = 0.05729 3.05815e-12 Force max component initial, final = 0.0503094 2.40748e-12 Final line search alpha, max atom move = 1 2.40748e-12 Iterations, force evaluations = 1122 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5238 | 8.5238 | 8.5238 | 0.0 | 96.84 Neigh | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.20 Comm | 0.064456 | 0.064456 | 0.064456 | 0.0 | 0.73 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.02 Other | | 0.194 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 732708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732708 -10.02596 -10.02596 -5.9741297 7.099591 -8.1549911 -16.866989 -10.02596 0 732800 -10.026119 -10.026119 0.22800816 -1.0523037 0.36346848 1.3728597 -10.026119 0 732900 -10.026125 -10.026125 0.099895015 0.24567396 -0.17586442 0.22987551 -10.026125 0 733000 -10.026126 -10.026126 0.0044677977 0.085086789 0.022555048 -0.094238444 -10.026126 0 733100 -10.026126 -10.026126 -0.003452134 -0.034259295 -0.023419435 0.047322327 -10.026126 0 733200 -10.026126 -10.026126 -0.0063049085 -0.001233691 -0.0024815568 -0.015199478 -10.026126 0 733300 -10.026126 -10.026126 0.0094508163 0.0099036581 0.006383434 0.012065357 -10.026126 0 733400 -10.026126 -10.026126 -0.00032840402 -0.00023304519 -0.00078028569 2.8118839e-05 -10.026126 0 733449 -10.026126 -10.026126 9.2717411e-07 -2.0613307e-05 6.6664934e-05 -4.3270105e-05 -10.026126 0 Loop time of 5.66811 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0259597606 -10.0261258828 -10.0261258828 Force two-norm initial, final = 0.0534401 4.77066e-07 Force max component initial, final = 0.0441761 1.7459e-07 Final line search alpha, max atom move = 0.5 8.72949e-08 Iterations, force evaluations = 741 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4803 | 5.4803 | 5.4803 | 0.0 | 96.69 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 0.35 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.02 Other | | 0.1252 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 19 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 : 733449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733449 -10.028134 -10.028134 -3.8699801 7.8629536 -8.550376 -10.922518 -10.028134 0 733500 -10.028201 -10.028201 -0.082976261 -0.021096241 -0.12541283 -0.10241971 -10.028201 0 733600 -10.028202 -10.028202 -0.1018952 -0.26315511 -0.054683042 0.012152541 -10.028202 0 733700 -10.028202 -10.028202 -0.01266052 -0.023121691 -0.012770181 -0.0020896865 -10.028202 0 733800 -10.028202 -10.028202 0.00085225013 0.00075284329 -0.00012606275 0.0019299699 -10.028202 0 733900 -10.028202 -10.028202 0.00015454011 0.00028858028 0.00017937041 -4.3303583e-06 -10.028202 0 734000 -10.028202 -10.028202 -1.7600467e-05 -1.8695128e-05 -2.5389029e-05 -8.7172452e-06 -10.028202 0 734100 -10.028202 -10.028202 4.6054345e-07 3.640686e-07 1.1601806e-06 -1.4261885e-07 -10.028202 0 734168 -10.028202 -10.028202 -5.0803898e-10 9.3713491e-10 7.8451241e-10 -3.2457643e-09 -10.028202 0 Loop time of 5.52765 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281336367 -10.0282022304 -10.0282022304 Force two-norm initial, final = 0.0422342 1.31634e-11 Force max component initial, final = 0.0286008 8.4995e-12 Final line search alpha, max atom move = 1 8.4995e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3564 | 5.3564 | 5.3564 | 0.0 | 96.90 Neigh | 0.0086493 | 0.0086493 | 0.0086493 | 0.0 | 0.16 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 0.72 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1217 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 734168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734168 -10.028087 -10.028087 0.29543844 8.6332196 -8.1186251 0.37172075 -10.028087 0 734200 -10.028092 -10.028092 0.0092234354 -0.0038380774 0.012003618 0.019504766 -10.028092 0 734300 -10.028092 -10.028092 0.001838936 0.0024498514 0.00071698525 0.0023499713 -10.028092 0 734400 -10.028092 -10.028092 2.5186533e-07 -1.3952117e-07 3.8609032e-07 5.0902683e-07 -10.028092 0 734500 -10.028092 -10.028092 4.7350704e-08 2.8224093e-08 9.5245874e-08 1.8582144e-08 -10.028092 0 734600 -10.028092 -10.028092 2.0549992e-09 1.5243711e-09 2.7082914e-09 1.9323351e-09 -10.028092 0 734679 -10.028092 -10.028092 -9.6818293e-10 -1.3997732e-09 -4.535062e-10 -1.0512694e-09 -10.028092 0 Loop time of 3.96055 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0280873627 -10.0280920459 -10.0280920459 Force two-norm initial, final = 0.0310438 4.78159e-12 Force max component initial, final = 0.0226032 3.66409e-12 Final line search alpha, max atom move = 1 3.66409e-12 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 0.71 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.02 Other | | 0.08715 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 734679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734679 -10.025167 -10.025167 5.529725 8.5769339 -6.9235472 14.935788 -10.025167 0 734700 -10.025271 -10.025271 -1.8384786 -4.532503 1.2813786 -2.2643115 -10.025271 0 734800 -10.025285 -10.025285 0.0054035644 0.028704754 0.066364836 -0.078858896 -10.025285 0 734900 -10.025285 -10.025285 0.063763583 0.054804102 0.050362297 0.08612435 -10.025285 0 735000 -10.025285 -10.025285 -0.00078974307 0.002288887 0.016891774 -0.02154989 -10.025285 0 735100 -10.025285 -10.025285 0.0010337965 0.0018402675 -1.4361473e-05 0.0012754834 -10.025285 0 735200 -10.025285 -10.025285 4.0838799e-05 5.3248291e-05 2.4754914e-05 4.4513192e-05 -10.025285 0 735300 -10.025285 -10.025285 1.8191423e-05 8.538271e-06 2.8471723e-05 1.7564276e-05 -10.025285 0 735301 -10.025285 -10.025285 -2.722696e-05 -7.5859437e-05 4.958847e-05 -5.5409912e-05 -10.025285 0 Loop time of 4.82586 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0251674742 -10.0252849468 -10.0252849468 Force two-norm initial, final = 0.0494247 2.80547e-07 Force max component initial, final = 0.0391048 1.98624e-07 Final line search alpha, max atom move = 1 1.98624e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.678 | 4.678 | 4.678 | 0.0 | 96.94 Neigh | 0.0063791 | 0.0063791 | 0.0063791 | 0.0 | 0.13 Comm | 0.034703 | 0.034703 | 0.034703 | 0.0 | 0.72 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.1058 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 735301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735301 -10.019532 -10.019532 10.900216 7.6518639 -5.1483415 30.197126 -10.019532 0 735400 -10.019957 -10.019957 -1.0712095 -1.1644762 -0.85130913 -1.1978433 -10.019957 0 735500 -10.019968 -10.019968 -0.43432054 -0.65819523 -0.48452365 -0.16024273 -10.019968 0 735600 -10.01997 -10.01997 0.24591908 0.20550204 0.017289319 0.51496588 -10.01997 0 735700 -10.019972 -10.019972 -0.0059414385 0.0052835335 0.002865279 -0.025973128 -10.019972 0 735800 -10.019972 -10.019972 -0.0044371592 -0.0028578738 -0.020609601 0.010155997 -10.019972 0 735900 -10.019972 -10.019972 -0.0020714435 -0.0023849205 -0.0017559583 -0.0020734517 -10.019972 0 735940 -10.019972 -10.019972 0.00017427543 0.00020462027 0.00030948649 8.7195232e-06 -10.019972 0 Loop time of 4.9472 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0195320141 -10.0199717503 -10.0199717503 Force two-norm initial, final = 0.0846121 1.2236e-06 Force max component initial, final = 0.0790761 8.10821e-07 Final line search alpha, max atom move = 1 8.10821e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7699 | 4.7699 | 4.7699 | 0.0 | 96.42 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 0.61 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 0.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Other | | 0.1089 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 735940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735940 -10.012137 -10.012137 14.822419 5.8012206 -3.3666673 42.032704 -10.012137 0 736000 -10.01293 -10.01293 0.08209983 0.10082795 0.066180805 0.07929074 -10.01293 0 736100 -10.012941 -10.012941 0.33555585 0.35216045 0.16296011 0.49154698 -10.012941 0 736200 -10.012941 -10.012941 -0.10091705 -0.12738002 -0.034127246 -0.14124389 -10.012941 0 736300 -10.012941 -10.012941 -0.0010907958 0.0047614721 -0.0016630728 -0.0063707866 -10.012941 0 736400 -10.012942 -10.012942 0.0027864739 0.0018256091 0.00029224709 0.0062415656 -10.012942 0 736500 -10.012942 -10.012942 0.00035522222 0.00077206681 0.00090403604 -0.00061043619 -10.012942 0 736580 -10.012942 -10.012942 -5.2625339e-06 9.2742315e-06 -4.5235365e-05 2.0173532e-05 -10.012942 0 Loop time of 4.95926 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 = -10.0121374448 -10.0129415042 -10.0129415042 Force two-norm initial, final = 0.114234 1.43335e-07 Force max component initial, final = 0.110108 1.1856e-07 Final line search alpha, max atom move = 1 1.1856e-07 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7843 | 4.7843 | 4.7843 | 0.0 | 96.47 Neigh | 0.028052 | 0.028052 | 0.028052 | 0.0 | 0.57 Comm | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.02 Other | | 0.109 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 736580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736580 -10.004098 -10.004098 16.8796 3.6721325 -1.8873198 48.853987 -10.004098 0 736600 -10.004988 -10.004988 1.177538 2.4506773 -1.8855533 2.9674901 -10.004988 0 736700 -10.005133 -10.005133 0.077013986 -0.17808191 0.86117376 -0.45204989 -10.005133 0 736800 -10.005134 -10.005134 -0.024434747 0.041871591 0.094443669 -0.2096195 -10.005134 0 736900 -10.005134 -10.005134 0.016882608 0.015069486 0.037230223 -0.0016518849 -10.005134 0 737000 -10.005134 -10.005134 0.0016503386 5.875991e-05 0.013663566 -0.0087713104 -10.005134 0 737100 -10.005134 -10.005134 -0.0078654372 -0.0046841684 -0.010484476 -0.008427667 -10.005134 0 737200 -10.005134 -10.005134 6.1939271e-05 -0.0020915888 0.00032914421 0.0019482624 -10.005134 0 737300 -10.005134 -10.005134 -0.00094389358 -0.00043747186 -0.0014634823 -0.00093072659 -10.005134 0 737400 -10.005134 -10.005134 0.0001030641 9.829442e-05 8.5716758e-05 0.00012518111 -10.005134 0 737500 -10.005134 -10.005134 -0.00010122207 -0.00015364228 -9.3680023e-05 -5.6343919e-05 -10.005134 0 737600 -10.005134 -10.005134 8.2021063e-07 -1.9176206e-06 3.0464926e-06 1.3317599e-06 -10.005134 0 737609 -10.005134 -10.005134 1.9253457e-05 3.0615511e-05 1.2333794e-05 1.4811065e-05 -10.005134 0 Loop time of 7.9131 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0040975742 -10.0051344152 -10.0051344152 Force two-norm initial, final = 0.131602 9.55236e-08 Force max component initial, final = 0.128039 8.02935e-08 Final line search alpha, max atom move = 1 8.02935e-08 Iterations, force evaluations = 1029 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6471 | 7.6471 | 7.6471 | 0.0 | 96.64 Neigh | 0.033186 | 0.033186 | 0.033186 | 0.0 | 0.42 Comm | 0.058167 | 0.058167 | 0.058167 | 0.0 | 0.74 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.02 Other | | 0.1732 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 737609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737609 -9.996245 -9.996245 17.118554 1.6385484 -0.84266785 50.559781 -9.996245 0 737700 -9.9973144 -9.9973144 -0.61653617 -2.8290693 2.5387868 -1.5593261 -9.9973144 0 737800 -9.9973251 -9.9973251 -0.015855621 0.065221819 0.0017394825 -0.11452816 -9.9973251 0 737900 -9.9973252 -9.9973252 -0.029161744 0.033886509 -0.069037719 -0.052334022 -9.9973252 0 738000 -9.9973253 -9.9973253 0.00071364215 -0.0010056677 -0.002494338 0.0056409321 -9.9973253 0 738100 -9.9973253 -9.9973253 -0.0015836045 -0.0038742 -0.003187079 0.0023104655 -9.9973253 0 738200 -9.9973253 -9.9973253 -0.0014060623 -0.0016325872 -0.0017656779 -0.00081992174 -9.9973253 0 738300 -9.9973253 -9.9973253 -0.00013051919 -7.4381139e-05 -9.4634595e-05 -0.00022254183 -9.9973253 0 738315 -9.9973253 -9.9973253 8.990249e-08 4.5953557e-06 -3.8575209e-06 -4.6812727e-07 -9.9973253 0 Loop time of 5.46462 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 = -9.99624503112 -9.99732530801 -9.99732530801 Force two-norm initial, final = 0.135806 1.67088e-07 Force max component initial, final = 0.132586 3.46399e-08 Final line search alpha, max atom move = 0.5 1.732e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2735 | 5.2735 | 5.2735 | 0.0 | 96.50 Neigh | 0.029554 | 0.029554 | 0.029554 | 0.0 | 0.54 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 0.74 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.01 Other | | 0.1199 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 738315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738315 -9.9890046 -9.9890046 16.095623 -0.18866343 -0.24799696 48.723529 -9.9890046 0 738400 -9.9899802 -9.9899802 -0.29653147 0.13848074 -3.2302044 2.2021292 -9.9899802 0 738500 -9.989992 -9.989992 0.013240804 -0.24948565 0.11335746 0.17585061 -9.989992 0 738600 -9.9899933 -9.9899933 -0.026471578 0.062547868 -0.0059250048 -0.1360376 -9.9899933 0 738700 -9.9899934 -9.9899934 -0.0019762906 -0.004791559 -0.011712444 0.010575131 -9.9899934 0 738800 -9.9899934 -9.9899934 -0.0011808719 -0.0017737548 -0.00040797319 -0.0013608876 -9.9899934 0 738894 -9.9899934 -9.9899934 2.9673327e-06 7.3877726e-06 -7.2953369e-07 2.2437592e-06 -9.9899934 0 Loop time of 4.50049 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98900462184 -9.98999339836 -9.98999339836 Force two-norm initial, final = 0.13078 2.07816e-08 Force max component initial, final = 0.127847 1.93986e-08 Final line search alpha, max atom move = 1 1.93986e-08 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3336 | 4.3336 | 4.3336 | 0.0 | 96.29 Neigh | 0.033092 | 0.033092 | 0.033092 | 0.0 | 0.74 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 0.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.02 Other | | 0.09871 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738894 -9.9825779 -9.9825779 14.602311 -1.073368 0.13170439 44.748597 -9.9825779 0 738900 -9.9831343 -9.9831343 -7.4518494 -10.892148 -11.11944 -0.34396057 -9.9831343 0 739000 -9.9834079 -9.9834079 0.016129741 -0.17391223 -0.15001516 0.37231662 -9.9834079 0 739100 -9.9834084 -9.9834084 -0.070142187 -0.0443229 -0.04565281 -0.12045085 -9.9834084 0 739200 -9.9834084 -9.9834084 -0.00088561392 -0.0013052115 -0.0012390373 -0.00011259295 -9.9834084 0 739262 -9.9834084 -9.9834084 -0.00022645066 -0.0001011553 -0.00013479821 -0.00044339848 -9.9834084 0 Loop time of 2.84836 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 = -9.98257789573 -9.98340842076 -9.98340842076 Force two-norm initial, final = 0.120132 1.35148e-06 Force max component initial, final = 0.117486 1.1641e-06 Final line search alpha, max atom move = 0.5 5.82052e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7444 | 2.7444 | 2.7444 | 0.0 | 96.35 Neigh | 0.01915 | 0.01915 | 0.01915 | 0.0 | 0.67 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Other | | 0.06275 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 739262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739262 -9.9823883 -9.9823883 2.0401888 0.48606412 -0.72652844 6.3610309 -9.9823883 0 739300 -9.9824063 -9.9824063 -0.17990776 -0.19528664 0.27377458 -0.61821123 -9.9824063 0 739400 -9.982407 -9.982407 -0.025348343 0.067987705 -0.096153923 -0.047878811 -9.982407 0 739500 -9.982407 -9.982407 -0.0028226704 0.014032895 -0.0058704616 -0.016630445 -9.982407 0 739600 -9.982407 -9.982407 -0.0029932125 -0.00090241297 -0.00091660805 -0.0071606166 -9.982407 0 739700 -9.982407 -9.982407 -0.00015951701 -0.00020202224 -2.945116e-05 -0.00024707761 -9.982407 0 739800 -9.982407 -9.982407 -5.0909892e-05 -9.2372684e-05 -0.00017769026 0.00011733326 -9.982407 0 739900 -9.982407 -9.982407 -0.00029625319 -0.0001695009 -0.00027147231 -0.00044778636 -9.982407 0 739973 -9.982407 -9.982407 8.093991e-08 3.2040141e-06 -6.2852649e-06 3.3240706e-06 -9.982407 0 Loop time of 5.46842 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 = -9.98238829178 -9.98240704765 -9.98240704765 Force two-norm initial, final = 0.0172249 3.32785e-08 Force max component initial, final = 0.0167101 1.65126e-08 Final line search alpha, max atom move = 0.5 8.25631e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3014 | 5.3014 | 5.3014 | 0.0 | 96.95 Neigh | 0.0067837 | 0.0067837 | 0.0067837 | 0.0 | 0.12 Comm | 0.039288 | 0.039288 | 0.039288 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.1199 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 739973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739973 -9.9760181 -9.9760181 12.789079 -1.6397188 0.1281262 39.878829 -9.9760181 0 740000 -9.9766201 -9.9766201 -1.0379531 -0.58626189 -2.6466617 0.11906423 -9.9766201 0 740100 -9.9766592 -9.9766592 1.0325532 1.7613624 1.565059 -0.22876165 -9.9766592 0 740200 -9.9766744 -9.9766744 0.17866669 -0.21903415 -0.015755532 0.77078974 -9.9766744 0 740300 -9.9766747 -9.9766747 0.076189016 0.050890659 0.0732902 0.10438619 -9.9766747 0 740400 -9.9766747 -9.9766747 0.00018046848 0.00026275049 0.00014045706 0.00013819789 -9.9766747 0 740479 -9.9766747 -9.9766747 -2.8146273e-05 -2.0324873e-05 -2.7454714e-05 -3.6659232e-05 -9.9766747 0 Loop time of 3.89981 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97601807177 -9.97667473154 -9.97667473154 Force two-norm initial, final = 0.107105 1.62973e-07 Force max component initial, final = 0.104769 9.63091e-08 Final line search alpha, max atom move = 1 9.63091e-08 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7653 | 3.7653 | 3.7653 | 0.0 | 96.55 Neigh | 0.01957 | 0.01957 | 0.01957 | 0.0 | 0.50 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 0.74 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.02 Other | | 0.08525 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 740479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740479 -9.9713302 -9.9713302 10.800878 -1.9301884 0.15040073 34.182421 -9.9713302 0 740500 -9.9717567 -9.9717567 3.4457557 3.519087 4.1143489 2.7038312 -9.9717567 0 740600 -9.9718137 -9.9718137 -0.039802114 0.3136326 -0.026154169 -0.40688477 -9.9718137 0 740700 -9.9718159 -9.9718159 -0.015165192 0.048894663 -0.063820192 -0.030570046 -9.9718159 0 740800 -9.971816 -9.971816 0.047009839 0.064079747 0.034421473 0.042528296 -9.971816 0 740900 -9.971816 -9.971816 -0.029087976 -0.05623931 0.0010867963 -0.032111414 -9.971816 0 741000 -9.971816 -9.971816 -0.00079141364 -0.0013538732 0.0017340806 -0.0027544483 -9.971816 0 741100 -9.971816 -9.971816 -5.6015265e-06 -0.00070649223 0.00017724506 0.00051244258 -9.971816 0 741167 -9.971816 -9.971816 -0.00011504259 -0.00013129729 4.4858824e-05 -0.00025868931 -9.971816 0 Loop time of 5.36877 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 = -9.97133018336 -9.97181602905 -9.97181602905 Force two-norm initial, final = 0.0918696 7.83076e-07 Force max component initial, final = 0.089849 6.79967e-07 Final line search alpha, max atom move = 1 6.79967e-07 Iterations, force evaluations = 688 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1709 | 5.1709 | 5.1709 | 0.0 | 96.31 Neigh | 0.038192 | 0.038192 | 0.038192 | 0.0 | 0.71 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1179 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741167 -9.9674667 -9.9674667 8.9515516 -1.8612792 0.27989373 28.43604 -9.9674667 0 741200 -9.967786 -9.967786 0.38402911 0.039019923 0.58844943 0.52461798 -9.967786 0 741300 -9.9678043 -9.9678043 0.30381593 0.7239603 -0.033974153 0.22146166 -9.9678043 0 741400 -9.9678061 -9.9678061 0.072744616 -0.0014153322 0.17030943 0.049339747 -9.9678061 0 741500 -9.9678062 -9.9678062 0.056575898 0.08646101 0.015282884 0.0679838 -9.9678062 0 741600 -9.9678063 -9.9678063 0.087605115 0.033180589 0.06892409 0.16071066 -9.9678063 0 741700 -9.9678063 -9.9678063 0.024355929 0.04128352 -0.0040744074 0.035858676 -9.9678063 0 741800 -9.9678063 -9.9678063 0.0043397141 0.0054153864 0.0030934288 0.0045103271 -9.9678063 0 741900 -9.9678063 -9.9678063 -4.1248609e-06 -4.4820907e-05 5.4349001e-05 -2.1902677e-05 -9.9678063 0 741964 -9.9678063 -9.9678063 -7.2768065e-05 2.0117844e-05 -0.00014592557 -9.2496472e-05 -9.9678063 0 Loop time of 6.02438 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 = -9.96746667715 -9.9678063134 -9.9678063134 Force two-norm initial, final = 0.0764686 4.8267e-07 Force max component initial, final = 0.0747783 3.83872e-07 Final line search alpha, max atom move = 1 3.83872e-07 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8326 | 5.8326 | 5.8326 | 0.0 | 96.82 Neigh | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.22 Comm | 0.043863 | 0.043863 | 0.043863 | 0.0 | 0.73 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.02 Other | | 0.1337 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 741964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741964 -9.964382 -9.964382 7.0292665 -1.8588298 0.20420608 22.742423 -9.964382 0 742000 -9.9645905 -9.9645905 -0.24054262 -0.15692571 -0.21159059 -0.35311155 -9.9645905 0 742100 -9.9646023 -9.9646023 -0.0039710082 -0.0098839407 -0.018516798 0.016487714 -9.9646023 0 742200 -9.9646023 -9.9646023 0.054755422 0.046426531 0.035754154 0.082085581 -9.9646023 0 742300 -9.9646023 -9.9646023 -0.0097334192 -0.010363153 -0.00049762677 -0.018339477 -9.9646023 0 742400 -9.9646024 -9.9646024 -7.5208037e-05 0.00044119991 -0.00038019996 -0.00028662406 -9.9646024 0 742500 -9.9646024 -9.9646024 1.3602295e-06 -2.8322245e-05 1.6977987e-05 1.5424946e-05 -9.9646024 0 742600 -9.9646024 -9.9646024 -7.7517042e-09 1.7734006e-06 -1.029143e-06 -7.6751277e-07 -9.9646024 0 742700 -9.9646024 -9.9646024 1.3589596e-07 2.1248672e-07 2.3195621e-07 -3.6755057e-08 -9.9646024 0 742717 -9.9646024 -9.9646024 2.3931785e-08 3.8739208e-08 8.1898196e-09 2.4866329e-08 -9.9646024 0 Loop time of 5.77919 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96438198167 -9.9646023503 -9.9646023503 Force two-norm initial, final = 0.0612316 1.36021e-10 Force max component initial, final = 0.0598287 1.01946e-10 Final line search alpha, max atom move = 1 1.01946e-10 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6011 | 5.6011 | 5.6011 | 0.0 | 96.92 Neigh | 0.0081818 | 0.0081818 | 0.0081818 | 0.0 | 0.14 Comm | 0.04193 | 0.04193 | 0.04193 | 0.0 | 0.73 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.01 Other | | 0.1269 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 742717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742717 -9.9620343 -9.9620343 5.36454 -1.4677983 0.26067136 17.300747 -9.9620343 0 742800 -9.9621632 -9.9621632 0.12157559 -0.054549999 0.019389569 0.3998872 -9.9621632 0 742900 -9.9621639 -9.9621639 -0.020872486 0.090344476 -0.046870429 -0.10609151 -9.9621639 0 743000 -9.9621639 -9.9621639 0.0053446842 0.017171944 -0.01644524 0.015307349 -9.9621639 0 743100 -9.962164 -9.962164 0.021056209 0.012997145 0.032029634 0.018141849 -9.962164 0 743200 -9.962164 -9.962164 0.005977111 0.0093993336 0.0028723976 0.0056596017 -9.962164 0 743300 -9.962164 -9.962164 0.00054631498 -0.00024492197 0.00098294649 0.00090092043 -9.962164 0 743400 -9.962164 -9.962164 0.00024629285 0.00021538508 0.00038526123 0.00013823223 -9.962164 0 743433 -9.962164 -9.962164 6.744938e-06 1.3860331e-05 3.0592904e-06 3.3151928e-06 -9.962164 0 Loop time of 5.56477 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 = -9.96203426949 -9.96216396372 -9.96216396372 Force two-norm initial, final = 0.0465967 3.58142e-07 Force max component initial, final = 0.0455274 7.70362e-08 Final line search alpha, max atom move = 0.5 3.85181e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3906 | 5.3906 | 5.3906 | 0.0 | 96.87 Neigh | 0.0090067 | 0.0090067 | 0.0090067 | 0.0 | 0.16 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.02 Other | | 0.1236 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 743433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743433 -9.9603939 -9.9603939 3.6257639 -1.1161094 0.0014035191 11.991998 -9.9603939 0 743500 -9.9604565 -9.9604565 0.053827766 0.016417083 -0.31117096 0.45623718 -9.9604565 0 743600 -9.9604575 -9.9604575 -0.024826662 0.0093882444 -0.12880323 0.044934998 -9.9604575 0 743700 -9.9604575 -9.9604575 0.0016805808 0.0017837252 0.0020115536 0.0012464635 -9.9604575 0 743786 -9.9604575 -9.9604575 -1.0769439e-05 -0.00016046363 0.00012767883 4.7648893e-07 -9.9604575 0 Loop time of 2.74488 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96039389051 -9.96045750159 -9.96045750159 Force two-norm initial, final = 0.0323226 8.01439e-07 Force max component initial, final = 0.031565 4.22447e-07 Final line search alpha, max atom move = 0.5 2.11223e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6539 | 2.6539 | 2.6539 | 0.0 | 96.68 Neigh | 0.0094132 | 0.0094132 | 0.0094132 | 0.0 | 0.34 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 0.74 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Other | | 0.0609 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 743786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743786 -9.9594401 -9.9594401 2.0903108 -0.65717261 0.055885819 6.8722192 -9.9594401 0 743800 -9.9594573 -9.9594573 -0.31750507 0.83236119 -0.71753554 -1.0673408 -9.9594573 0 743900 -9.9594612 -9.9594612 0.064035692 0.22125641 0.14387853 -0.17302786 -9.9594612 0 744000 -9.9594616 -9.9594616 0.049147381 -0.036762957 0.05248533 0.13171977 -9.9594616 0 744100 -9.9594617 -9.9594617 0.037215719 0.027161626 -0.0027239028 0.087209434 -9.9594617 0 744200 -9.9594617 -9.9594617 0.00093498308 0.0014468736 0.00081404792 0.0005440277 -9.9594617 0 744300 -9.9594617 -9.9594617 0.00011432637 0.00022601118 7.2187242e-05 4.4780685e-05 -9.9594617 0 744400 -9.9594617 -9.9594617 1.2304934e-05 1.442633e-05 5.8371567e-06 1.6651316e-05 -9.9594617 0 744492 -9.9594617 -9.9594617 -1.8178207e-09 5.8760567e-10 -3.571328e-09 -2.4697398e-09 -9.9594617 0 Loop time of 5.48633 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 = -9.95944006542 -9.95946168552 -9.95946168552 Force two-norm initial, final = 0.0185375 4.34531e-10 Force max component initial, final = 0.018092 8.98198e-11 Final line search alpha, max atom move = 0.5 4.49099e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3183 | 5.3183 | 5.3183 | 0.0 | 96.94 Neigh | 0.0066025 | 0.0066025 | 0.0066025 | 0.0 | 0.12 Comm | 0.039345 | 0.039345 | 0.039345 | 0.0 | 0.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.02 Other | | 0.1211 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 744492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744492 -9.9591609 -9.9591609 0.67959493 -0.17701035 -0.0052394705 2.2210346 -9.9591609 0 744500 -9.9591623 -9.9591623 0.20488649 0.075822282 0.14238022 0.39645697 -9.9591623 0 744600 -9.959163 -9.959163 0.0058516108 0.004164527 0.0014603475 0.011929958 -9.959163 0 744700 -9.959163 -9.959163 0.00024133643 0.00024320267 -0.00055480653 0.0010356132 -9.959163 0 744800 -9.959163 -9.959163 0.00074077151 0.0015969276 -0.00011810679 0.00074349372 -9.959163 0 744847 -9.959163 -9.959163 -3.365009e-06 -4.7486845e-06 -3.2048485e-06 -2.141494e-06 -9.959163 0 Loop time of 2.69903 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 = -9.95916088633 -9.95916298358 -9.95916298358 Force two-norm initial, final = 0.00596966 2.75767e-07 Force max component initial, final = 0.00584775 5.68661e-08 Final line search alpha, max atom move = 0.5 2.8433e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6175 | 2.6175 | 2.6175 | 0.0 | 96.98 Neigh | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.08 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 0.72 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.02 Other | | 0.05947 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 744847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744847 -9.9595453 -9.9595453 -0.93776789 0.091693618 -0.11985554 -2.7851418 -9.9595453 0 744900 -9.9595485 -9.9595485 -0.043667014 -0.05419221 -0.051798974 -0.025009858 -9.9595485 0 745000 -9.9595486 -9.9595486 0.0074127047 0.006206706 0.012422204 0.0036092046 -9.9595486 0 745100 -9.9595486 -9.9595486 -0.0062032081 -0.003000312 -0.0061741085 -0.0094352036 -9.9595486 0 745200 -9.9595486 -9.9595486 -6.5262977e-05 0.0018319847 -0.0046196236 0.0025918499 -9.9595486 0 745300 -9.9595486 -9.9595486 -9.1809198e-06 -4.0319486e-05 -1.2409506e-05 2.5186233e-05 -9.9595486 0 745358 -9.9595486 -9.9595486 1.1448599e-07 1.0115808e-07 1.6801323e-07 7.4286657e-08 -9.9595486 0 Loop time of 3.93036 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95954525181 -9.95954858941 -9.95954858941 Force two-norm initial, final = 0.00747186 8.62496e-10 Force max component initial, final = 0.00733323 4.42358e-10 Final line search alpha, max atom move = 0.5 2.21179e-10 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.813 | 3.813 | 3.813 | 0.0 | 97.01 Neigh | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.04 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 0.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.02 Other | | 0.08676 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 745358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745358 -9.960597 -9.960597 -2.2337072 0.67718082 -0.11926239 -7.25904 -9.960597 0 745400 -9.9606209 -9.9606209 0.060506495 0.059978755 -0.1196662 0.24120693 -9.9606209 0 745500 -9.9606214 -9.9606214 -0.0094639336 -0.042580967 0.033878896 -0.01968973 -9.9606214 0 745600 -9.9606215 -9.9606215 -0.017834622 0.0064543018 0.046806297 -0.10676446 -9.9606215 0 745700 -9.9606216 -9.9606216 -0.0084178835 0.030314806 -0.047339666 -0.0082287905 -9.9606216 0 745800 -9.9606218 -9.9606218 -0.0033285833 -0.0011624851 -0.0010107992 -0.0078124655 -9.9606218 0 745900 -9.9606218 -9.9606218 0.00029940425 0.00098166053 0.00099128113 -0.0010747289 -9.9606218 0 745932 -9.9606218 -9.9606218 0.00037944939 -8.4980476e-05 -2.2371916e-05 0.0012457006 -9.9606218 0 Loop time of 4.45882 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9605969926 -9.96062175851 -9.96062175851 Force two-norm initial, final = 0.0195651 3.61703e-06 Force max component initial, final = 0.0191121 3.27975e-06 Final line search alpha, max atom move = 1 3.27975e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3234 | 4.3234 | 4.3234 | 0.0 | 96.96 Neigh | 0.0040572 | 0.0040572 | 0.0040572 | 0.0 | 0.09 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.72 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.09842 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 745932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745932 -9.9623372 -9.9623372 -3.5172203 1.0885957 -0.024138243 -11.616119 -9.9623372 0 746000 -9.9624026 -9.9624026 0.14809282 0.16892582 0.15000863 0.12534402 -9.9624026 0 746100 -9.9624032 -9.9624032 0.011730257 0.020976234 0.019402787 -0.0051882514 -9.9624032 0 746200 -9.9624032 -9.9624032 -0.0004558516 -0.0013054789 -0.00031420374 0.00025212788 -9.9624032 0 746300 -9.9624032 -9.9624032 0.0001604473 0.00021814786 -0.00022694223 0.00049013627 -9.9624032 0 746400 -9.9624032 -9.9624032 3.2995302e-05 2.9828396e-05 3.5069406e-05 3.4088104e-05 -9.9624032 0 746500 -9.9624032 -9.9624032 2.8432892e-06 3.3332561e-07 1.94569e-05 -1.1260358e-05 -9.9624032 0 746600 -9.9624032 -9.9624032 -1.5828098e-06 -1.3924167e-06 -9.7487276e-07 -2.3811398e-06 -9.9624032 0 746638 -9.9624032 -9.9624032 -1.5820071e-10 -5.9316863e-10 2.0705263e-10 -8.8486118e-11 -9.9624032 0 Loop time of 5.51366 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 = -9.96233719707 -9.96240317975 -9.96240317975 Force two-norm initial, final = 0.0313224 4.11848e-11 Force max component initial, final = 0.0305803 9.31161e-12 Final line search alpha, max atom move = 0.5 4.6558e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3405 | 5.3405 | 5.3405 | 0.0 | 96.86 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 0.18 Comm | 0.040302 | 0.040302 | 0.040302 | 0.0 | 0.73 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.01 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 746638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746638 -9.96479 -9.96479 -5.1183982 1.1958589 -0.26190368 -16.28915 -9.96479 0 746700 -9.9649159 -9.9649159 0.50539404 0.44546353 0.52566555 0.54505304 -9.9649159 0 746800 -9.9649182 -9.9649182 -0.16745312 -0.13858556 -0.10515309 -0.2586207 -9.9649182 0 746900 -9.9649188 -9.9649188 0.19216976 0.25604486 0.27115906 0.049305367 -9.9649188 0 747000 -9.9649196 -9.9649196 -0.038627342 -0.052056969 -0.03528045 -0.028544608 -9.9649196 0 747100 -9.9649199 -9.9649199 -0.00033952358 -0.0010150601 -0.00016574679 0.00016223618 -9.9649199 0 747200 -9.9649199 -9.9649199 -2.4175518e-05 -8.3491515e-05 -4.4915981e-05 5.5880944e-05 -9.9649199 0 747300 -9.9649199 -9.9649199 -1.6940377e-05 -2.4615793e-05 -3.0144127e-05 3.9387896e-06 -9.9649199 0 747400 -9.9649199 -9.9649199 -1.8009878e-09 -4.3182189e-09 -2.4737596e-08 2.3652851e-08 -9.9649199 0 747500 -9.9649199 -9.9649199 1.1966274e-10 8.6636739e-11 -4.4260879e-10 7.1496027e-10 -9.9649199 0 747539 -9.9649199 -9.9649199 1.5377869e-10 2.8858472e-10 1.3088665e-10 4.1864713e-11 -9.9649199 0 Loop time of 7.00945 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 = -9.96478999016 -9.96491985396 -9.96491985396 Force two-norm initial, final = 0.0438332 1.0506e-12 Force max component initial, final = 0.0428749 7.59381e-13 Final line search alpha, max atom move = 1 7.59381e-13 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7931 | 6.7931 | 6.7931 | 0.0 | 96.91 Neigh | 0.009469 | 0.009469 | 0.009469 | 0.0 | 0.14 Comm | 0.050697 | 0.050697 | 0.050697 | 0.0 | 0.72 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.02 Other | | 0.1548 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 747539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747539 -9.9679915 -9.9679915 -6.5319903 1.4347908 -0.29506682 -20.735695 -9.9679915 0 747600 -9.968201 -9.968201 -0.44722219 -0.27200448 -0.79013624 -0.27952585 -9.968201 0 747700 -9.9682058 -9.9682058 -0.039641003 -0.070204378 0.015369166 -0.064087798 -9.9682058 0 747800 -9.968206 -9.968206 -0.01931885 -0.042970709 -0.016642664 0.001656823 -9.968206 0 747900 -9.968206 -9.968206 0.04643996 0.02896915 0.045038871 0.065311859 -9.968206 0 748000 -9.968206 -9.968206 -0.0019977874 -0.0013231598 -0.0064815367 0.0018113342 -9.968206 0 748100 -9.968206 -9.968206 -0.00010010585 0.00085212259 0.00011573767 -0.0012681778 -9.968206 0 748200 -9.968206 -9.968206 3.298185e-05 1.5094657e-05 4.2741956e-05 4.1108937e-05 -9.968206 0 748237 -9.968206 -9.968206 5.3395987e-06 -5.9861775e-06 4.0484151e-07 2.1600132e-05 -9.968206 0 Loop time of 5.24171 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 = -9.96799148253 -9.96820601045 -9.96820601045 Force two-norm initial, final = 0.0557765 5.99488e-08 Force max component initial, final = 0.0545649 5.68392e-08 Final line search alpha, max atom move = 1 5.68392e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.071 | 5.071 | 5.071 | 0.0 | 96.74 Neigh | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.29 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.74 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1157 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 748237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748237 -9.9719818 -9.9719818 -7.8894924 1.557167 -0.19549226 -25.030152 -9.9719818 0 748300 -9.9722907 -9.9722907 -0.1303664 -0.95198638 -0.19229533 0.75318252 -9.9722907 0 748400 -9.9723015 -9.9723015 -0.06149669 -0.23779308 0.092555931 -0.039252923 -9.9723015 0 748500 -9.9723018 -9.9723018 -0.0012752427 0.11273071 -0.1316597 0.015103269 -9.9723018 0 748600 -9.972302 -9.972302 0.092630061 0.050326549 0.076920727 0.15064291 -9.972302 0 748700 -9.972302 -9.972302 0.018174107 0.02559577 0.029844243 -0.0009176911 -9.972302 0 748800 -9.972302 -9.972302 -0.00076205046 0.0085747388 0.011734432 -0.022595323 -9.972302 0 748900 -9.972302 -9.972302 0.0038240889 0.020156238 0.0020590063 -0.010742977 -9.972302 0 749000 -9.972302 -9.972302 0.009270939 -0.0057438096 0.013294877 0.020261749 -9.972302 0 749054 -9.972302 -9.972302 -0.00025784825 -4.055846e-05 -0.0010906084 0.00035762207 -9.972302 0 Loop time of 6.22379 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 = -9.97198180529 -9.97230199532 -9.97230199532 Force two-norm initial, final = 0.0672969 3.75228e-06 Force max component initial, final = 0.0658442 2.86795e-06 Final line search alpha, max atom move = 1 2.86795e-06 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0235 | 6.0235 | 6.0235 | 0.0 | 96.78 Neigh | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.27 Comm | 0.045298 | 0.045298 | 0.045298 | 0.0 | 0.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.02 Other | | 0.1371 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 749054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749054 -9.976804 -9.976804 -9.248431 1.592396 -0.14012481 -29.197564 -9.976804 0 749100 -9.9772272 -9.9772272 -0.62273038 -0.57468654 -1.278977 -0.014527603 -9.9772272 0 749200 -9.9772501 -9.9772501 -0.54973052 -0.92798867 -0.46224771 -0.25895517 -9.9772501 0 749300 -9.9772504 -9.9772504 0.0065671454 0.026431542 0.014218036 -0.020948143 -9.9772504 0 749400 -9.9772505 -9.9772505 0.0082634199 0.0036646363 0.0061629615 0.014962662 -9.9772505 0 749500 -9.9772505 -9.9772505 -0.0013967814 0.001399848 -0.0021314251 -0.0034587669 -9.9772505 0 749600 -9.9772505 -9.9772505 -0.00083473881 0.00056751018 -0.0026232672 -0.00044845941 -9.9772505 0 749700 -9.9772505 -9.9772505 0.00096080599 0.002672221 -0.00074351556 0.00095371255 -9.9772505 0 749800 -9.9772505 -9.9772505 -0.00095138662 -0.00079872572 -0.0012591782 -0.00079625591 -9.9772505 0 749812 -9.9772505 -9.9772505 6.1106965e-05 0.00011720722 0.00031801499 -0.00025190132 -9.9772505 0 Loop time of 5.78645 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97680400601 -9.97725051721 -9.97725051721 Force two-norm initial, final = 0.0784692 1.12553e-06 Force max component initial, final = 0.076777 8.35905e-07 Final line search alpha, max atom move = 1 8.35905e-07 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5913 | 5.5913 | 5.5913 | 0.0 | 96.63 Neigh | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.39 Comm | 0.043933 | 0.043933 | 0.043933 | 0.0 | 0.76 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.02 Other | | 0.1275 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 749812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749812 -9.9824836 -9.9824836 -10.768787 1.2115609 -0.257106 -33.260815 -9.9824836 0 749900 -9.9830693 -9.9830693 -0.23532348 -0.064898565 -0.42412584 -0.21694604 -9.9830693 0 750000 -9.9830749 -9.9830749 -0.039480205 -0.037298499 -0.063680965 -0.017461151 -9.9830749 0 750100 -9.9830752 -9.9830752 -0.00045225593 0.066376286 -0.01595672 -0.051776333 -9.9830752 0 750200 -9.9830754 -9.9830754 -0.042823904 -0.059806166 -0.071229362 0.0025638167 -9.9830754 0 750300 -9.9830754 -9.9830754 0.0072834542 0.0097795953 0.0041345825 0.0079361848 -9.9830754 0 750400 -9.9830754 -9.9830754 -0.0016807255 -0.0036678812 0.0032498655 -0.004624161 -9.9830754 0 750500 -9.9830754 -9.9830754 -0.00079559641 0.00066327448 -0.0044512645 0.0014012008 -9.9830754 0 750600 -9.9830754 -9.9830754 -7.0278872e-05 -0.00011163352 -3.0328328e-05 -6.8874772e-05 -9.9830754 0 750700 -9.9830754 -9.9830754 -1.8325695e-07 -4.6690421e-07 7.2938232e-08 -1.5580486e-07 -9.9830754 0 750800 -9.9830754 -9.9830754 -2.5353419e-08 -1.0886792e-08 -5.6824737e-08 -8.3487267e-09 -9.9830754 0 750875 -9.9830754 -9.9830754 2.0219004e-10 2.2773338e-10 2.730998e-10 1.0573695e-10 -9.9830754 0 Loop time of 8.09519 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 = -9.98248360757 -9.98307538319 -9.98307538319 Force two-norm initial, final = 0.089313 1.02292e-12 Force max component initial, final = 0.087422 7.1748e-13 Final line search alpha, max atom move = 1 7.1748e-13 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8353 | 7.8353 | 7.8353 | 0.0 | 96.79 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 0.25 Comm | 0.059511 | 0.059511 | 0.059511 | 0.0 | 0.74 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.02 Other | | 0.179 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 750875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750875 -9.9890201 -9.9890201 -12.00911 0.688431 0.042277574 -36.75804 -9.9890201 0 750900 -9.9896877 -9.9896877 -5.7711472 -4.0576191 -3.0999142 -10.155908 -9.9896877 0 751000 -9.989759 -9.989759 0.15941916 0.34079256 0.10697715 0.030487782 -9.989759 0 751100 -9.9897604 -9.9897604 0.055482984 0.093573169 0.18494064 -0.11206486 -9.9897604 0 751200 -9.9897612 -9.9897612 0.11740858 0.0186123 -0.053111345 0.38672478 -9.9897612 0 751300 -9.9897615 -9.9897615 -0.023229499 -0.060039608 0.0070463326 -0.016695221 -9.9897615 0 751400 -9.9897615 -9.9897615 -0.017230384 -0.045420031 -0.027734789 0.021463667 -9.9897615 0 751500 -9.9897615 -9.9897615 -0.016445906 -0.045995709 0.012632356 -0.015974366 -9.9897615 0 751600 -9.9897615 -9.9897615 -0.014893767 -0.015380565 -0.0091173213 -0.020183415 -9.9897615 0 751700 -9.9897615 -9.9897615 -0.00049953896 0.00041143065 -0.00086474983 -0.0010452977 -9.9897615 0 751753 -9.9897615 -9.9897615 -0.00028601567 -0.0005752855 -8.9647849e-05 -0.00019311366 -9.9897615 0 Loop time of 6.79618 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 = -9.98902007688 -9.98976154278 -9.98976154278 Force two-norm initial, final = 0.0986616 1.61414e-06 Force max component initial, final = 0.0965639 1.51029e-06 Final line search alpha, max atom move = 1 1.51029e-06 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5731 | 6.5731 | 6.5731 | 0.0 | 96.72 Neigh | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.33 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 0.73 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.02 Other | | 0.1498 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 21 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 : 751753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751753 -9.9963431 -9.9963431 -13.24286 -0.31452469 0.42984772 -39.843902 -9.9963431 0 751800 -9.9971748 -9.9971748 -3.5111315 -3.022488 -4.0113877 -3.4995189 -9.9971748 0 751900 -9.9972061 -9.9972061 -0.68678702 -0.094126183 0.18856758 -2.1548024 -9.9972061 0 752000 -9.9972156 -9.9972156 -0.018235083 -0.27736599 0.32701503 -0.10435429 -9.9972156 0 752100 -9.9972197 -9.9972197 0.33054357 0.047072282 0.65111798 0.29344044 -9.9972197 0 752200 -9.9972255 -9.9972255 -0.040427544 -0.033393021 -0.036637997 -0.051251613 -9.9972255 0 752300 -9.9972255 -9.9972255 -0.0073934666 -0.01022992 0.0019331771 -0.013883657 -9.9972255 0 752400 -9.9972255 -9.9972255 -0.00061023099 0.0030462914 -0.0030784338 -0.0017985505 -9.9972255 0 752473 -9.9972255 -9.9972255 7.9182394e-07 4.9673131e-06 -2.2559321e-05 1.996748e-05 -9.9972255 0 Loop time of 5.48844 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 = -9.99634314056 -9.9972254715 -9.9972254715 Force two-norm initial, final = 0.106906 5.17888e-07 Force max component initial, final = 0.104611 1.04108e-07 Final line search alpha, max atom move = 0.5 5.2054e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2993 | 5.2993 | 5.2993 | 0.0 | 96.55 Neigh | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.47 Comm | 0.040832 | 0.040832 | 0.040832 | 0.0 | 0.74 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.1213 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 752473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752473 -10.004256 -10.004256 -13.755849 -1.400678 1.0166648 -40.883533 -10.004256 0 752500 -10.005141 -10.005141 -0.5550778 -0.23935937 -0.82544503 -0.600429 -10.005141 0 752600 -10.005218 -10.005218 0.11106079 0.11275481 0.099737327 0.12069024 -10.005218 0 752700 -10.005219 -10.005219 0.02126575 0.064121297 -0.039698885 0.039374839 -10.005219 0 752800 -10.005219 -10.005219 -0.024031518 -0.077703269 -0.0016330568 0.0072417731 -10.005219 0 752900 -10.005219 -10.005219 0.0043163109 0.0052511255 0.0040140426 0.0036837648 -10.005219 0 753000 -10.005219 -10.005219 0.0010992704 0.0012882378 0.00065547284 0.0013541007 -10.005219 0 753100 -10.005219 -10.005219 0.00033589146 0.00061529179 -4.4342324e-05 0.0004367249 -10.005219 0 753189 -10.005219 -10.005219 9.9198516e-06 1.5371905e-05 1.2336895e-05 2.0507544e-06 -10.005219 0 Loop time of 5.55258 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 = -10.0042564805 -10.0052187904 -10.0052187904 Force two-norm initial, final = 0.109832 4.52513e-07 Force max component initial, final = 0.107275 9.27734e-08 Final line search alpha, max atom move = 0.5 4.63867e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3551 | 5.3551 | 5.3551 | 0.0 | 96.44 Neigh | 0.032517 | 0.032517 | 0.032517 | 0.0 | 0.59 Comm | 0.041521 | 0.041521 | 0.041521 | 0.0 | 0.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1224 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 753189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753189 -10.012337 -10.012337 -13.908813 -3.1521442 1.6884736 -40.262767 -10.012337 0 753200 -10.013085 -10.013085 7.8140081 12.526894 13.097466 -2.182336 -10.013085 0 753300 -10.013282 -10.013282 -0.063839195 0.017410053 -0.078627469 -0.13030017 -10.013282 0 753400 -10.013285 -10.013285 0.12733719 0.1303555 0.061925113 0.18973095 -10.013285 0 753500 -10.013285 -10.013285 -0.003004092 -0.0027153359 -0.013270252 0.0069733116 -10.013285 0 753600 -10.013285 -10.013285 -0.0011321799 -0.01712918 -0.0026977967 0.016430437 -10.013285 0 753700 -10.013285 -10.013285 -8.0757189e-05 -0.00018781883 -0.00020124773 0.00014679499 -10.013285 0 753800 -10.013285 -10.013285 -4.2648292e-06 -4.1651514e-06 -7.3159824e-06 -1.3133538e-06 -10.013285 0 753895 -10.013285 -10.013285 -1.4258696e-09 -2.0413063e-09 -8.9200499e-10 -1.3442977e-09 -10.013285 0 Loop time of 5.42781 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 = -10.0123368153 -10.0132847355 -10.0132847355 Force two-norm initial, final = 0.108478 4.41494e-10 Force max component initial, final = 0.105582 9.11343e-11 Final line search alpha, max atom move = 0.5 4.55671e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2233 | 5.2233 | 5.2233 | 0.0 | 96.23 Neigh | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.82 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 0.76 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1179 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753895 -10.019907 -10.019907 -12.636634 -4.9921343 3.1899485 -36.107715 -10.019907 0 753900 -10.020405 -10.020405 9.8764128 20.101623 18.208588 -8.6809725 -10.020405 0 754000 -10.02067 -10.02067 -0.28887769 0.12234294 0.30804874 -1.2970247 -10.02067 0 754100 -10.020674 -10.020674 0.08547115 -0.25197629 0.45168446 0.056705287 -10.020674 0 754200 -10.020676 -10.020676 0.16734163 -0.10733102 0.42010597 0.18924995 -10.020676 0 754300 -10.020678 -10.020678 0.058673434 -0.081053671 0.15188835 0.10518562 -10.020678 0 754400 -10.020678 -10.020678 -0.005236059 0.081069694 -0.073625963 -0.023151908 -10.020678 0 754500 -10.020678 -10.020678 -0.01357733 0.0088447023 -0.020950357 -0.028626335 -10.020678 0 754600 -10.020678 -10.020678 -0.008151578 -0.010143605 -0.006641244 -0.0076698855 -10.020678 0 754700 -10.020678 -10.020678 -0.0022424943 -0.0022428164 -0.0021478931 -0.0023367733 -10.020678 0 754749 -10.020678 -10.020678 -0.00022882289 -0.00027463372 -7.8580797e-05 -0.00033325416 -10.020678 0 Loop time of 6.69458 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 = -10.01990667 -10.0206780872 -10.0206780872 Force two-norm initial, final = 0.0981934 1.17343e-06 Force max component initial, final = 0.0946299 8.7348e-07 Final line search alpha, max atom move = 1 8.7348e-07 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4686 | 6.4686 | 6.4686 | 0.0 | 96.63 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 0.43 Comm | 0.049052 | 0.049052 | 0.049052 | 0.0 | 0.73 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.1471 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 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 : 754749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754749 -10.025983 -10.025983 -10.322153 -7.1198598 4.7282795 -28.574879 -10.025983 0 754800 -10.026433 -10.026433 1.0065064 2.86376 2.8039477 -2.6481886 -10.026433 0 754900 -10.026453 -10.026453 -0.008457962 0.028814093 0.041564849 -0.095752829 -10.026453 0 755000 -10.026453 -10.026453 -0.0030555272 0.10525485 0.043765666 -0.1581871 -10.026453 0 755100 -10.026453 -10.026453 0.003378313 0.003147474 0.00041955806 0.0065679071 -10.026453 0 755200 -10.026453 -10.026453 -3.8507299e-05 4.0077806e-05 -1.4378825e-05 -0.00014122088 -10.026453 0 755300 -10.026453 -10.026453 -4.2174356e-05 -3.7351263e-05 -4.8962957e-05 -4.0208847e-05 -10.026453 0 755400 -10.026453 -10.026453 -1.7568143e-05 -5.0378149e-05 -2.7162724e-05 2.4836445e-05 -10.026453 0 755455 -10.026453 -10.026453 -1.473658e-08 -2.6896928e-07 4.2903427e-07 -2.0427473e-07 -10.026453 0 Loop time of 5.48767 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 = -10.0259825365 -10.0264529733 -10.0264529733 Force two-norm initial, final = 0.0798948 5.53496e-08 Force max component initial, final = 0.0748504 1.01815e-08 Final line search alpha, max atom move = 0.5 5.09076e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2892 | 5.2892 | 5.2892 | 0.0 | 96.38 Neigh | 0.035977 | 0.035977 | 0.035977 | 0.0 | 0.66 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 0.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.1201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 755455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755455 -10.029621 -10.029621 -6.0222397 -8.6021444 6.9037415 -16.368316 -10.029621 0 755500 -10.029766 -10.029766 -0.15015491 -0.42369208 -0.50176649 0.47499385 -10.029766 0 755600 -10.029778 -10.029778 -0.070435229 -0.091034896 -0.059855952 -0.060414838 -10.029778 0 755700 -10.029778 -10.029778 0.022550729 0.035990942 0.0056152675 0.026045978 -10.029778 0 755800 -10.029778 -10.029778 -0.0022570268 -0.0023166502 -0.0024177531 -0.0020366772 -10.029778 0 755900 -10.029778 -10.029778 -0.0012966644 -0.0014374114 5.7770059e-05 -0.002510352 -10.029778 0 756000 -10.029778 -10.029778 -0.00025961748 -0.00027063928 -0.00023125974 -0.00027695342 -10.029778 0 756100 -10.029778 -10.029778 -2.7264747e-06 -2.5488652e-06 -2.8765397e-06 -2.7540191e-06 -10.029778 0 756200 -10.029778 -10.029778 -8.090835e-08 -5.1840269e-07 -2.3043195e-07 5.0610959e-07 -10.029778 0 756300 -10.029778 -10.029778 6.9120816e-09 -3.2074622e-08 -2.9581856e-09 5.5769053e-08 -10.029778 0 756400 -10.029778 -10.029778 2.1113308e-09 1.7183577e-09 3.8167771e-10 4.233957e-09 -10.029778 0 756424 -10.029778 -10.029778 -1.4906377e-09 -2.6571182e-10 -1.2437692e-09 -2.962432e-09 -10.029778 0 Loop time of 7.55547 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0296205759 -10.0297780219 -10.0297780219 Force two-norm initial, final = 0.0526105 9.61487e-12 Force max component initial, final = 0.0428594 7.75742e-12 Final line search alpha, max atom move = 1 7.75742e-12 Iterations, force evaluations = 969 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3105 | 7.3105 | 7.3105 | 0.0 | 96.76 Neigh | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.30 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 0.73 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.1662 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 756424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756424 -10.030382 -10.030382 -1.3264091 -9.7443645 8.9154587 -3.1503216 -10.030382 0 756500 -10.030392 -10.030392 0.15557146 0.16422686 0.21245501 0.090032493 -10.030392 0 756600 -10.030393 -10.030393 0.072178803 0.035615028 0.12031034 0.060611043 -10.030393 0 756700 -10.030393 -10.030393 0.0069393681 -0.032356352 0.042740744 0.010433713 -10.030393 0 756800 -10.030393 -10.030393 0.0024133486 0.0053528608 0.0042494811 -0.002362296 -10.030393 0 756900 -10.030393 -10.030393 0.00060427822 -0.0013508737 0.0019572331 0.0012064753 -10.030393 0 757000 -10.030393 -10.030393 1.5325643e-05 2.6518706e-05 2.306789e-05 -3.6096663e-06 -10.030393 0 757098 -10.030393 -10.030393 3.8050642e-06 1.4675841e-06 1.2418195e-05 -2.4705865e-06 -10.030393 0 Loop time of 5.197 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0303820258 -10.030392898 -10.030392898 Force two-norm initial, final = 0.0355917 3.39373e-08 Force max component initial, final = 0.0255095 3.25001e-08 Final line search alpha, max atom move = 1 3.25001e-08 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0436 | 5.0436 | 5.0436 | 0.0 | 97.05 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.04 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.71 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.02 Other | | 0.1135 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 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 : 757098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757098 -10.028686 -10.028686 3.2509807 -9.0857842 9.8333766 9.0053497 -10.028686 0 757100 -10.028694 -10.028694 -0.40462296 0.92227818 -0.48877445 -1.6473726 -10.028694 0 757200 -10.028732 -10.028732 -0.33498589 -0.21444375 -0.64903545 -0.14147846 -10.028732 0 757300 -10.028733 -10.028733 -0.065177277 -0.14805046 0.018478193 -0.065959561 -10.028733 0 757400 -10.028733 -10.028733 -0.05503308 -0.059479754 0.0058853834 -0.11150487 -10.028733 0 757500 -10.028733 -10.028733 -0.030515695 -0.02175814 -0.10983283 0.040043886 -10.028733 0 757600 -10.028733 -10.028733 -0.0005203011 -0.00072342128 -0.00083647318 -1.0088477e-06 -10.028733 0 757700 -10.028733 -10.028733 -1.1067196e-05 7.7388351e-05 -5.9237628e-05 -5.135231e-05 -10.028733 0 757800 -10.028733 -10.028733 -2.2553806e-07 -1.8891245e-07 -2.022679e-07 -2.8543385e-07 -10.028733 0 757804 -10.028733 -10.028733 8.6584117e-10 -7.8594157e-09 1.4209199e-08 -3.7522601e-09 -10.028733 0 Loop time of 5.57017 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 = -10.0286855596 -10.0287332755 -10.0287332755 Force two-norm initial, final = 0.0425787 5.8224e-10 Force max component initial, final = 0.0257414 1.37611e-10 Final line search alpha, max atom move = 0.5 6.88054e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4028 | 5.4028 | 5.4028 | 0.0 | 97.00 Neigh | 0.0044732 | 0.0044732 | 0.0044732 | 0.0 | 0.08 Comm | 0.039756 | 0.039756 | 0.039756 | 0.0 | 0.71 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1221 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757804 -10.025501 -10.025501 6.1992817 -8.2442845 9.8204335 17.021696 -10.025501 0 757900 -10.025647 -10.025647 -0.93302362 -1.0733783 -1.1753259 -0.55036665 -10.025647 0 758000 -10.025649 -10.025649 -0.052453618 -0.12082205 -0.12416651 0.087627709 -10.025649 0 758100 -10.025649 -10.025649 0.070989813 0.048104287 0.052596168 0.11226898 -10.025649 0 758200 -10.025649 -10.025649 -0.044827465 -0.084551476 -0.0081854169 -0.041745503 -10.025649 0 758300 -10.025649 -10.025649 0.0056397096 -0.018308513 0.041553231 -0.0063255889 -10.025649 0 758400 -10.025649 -10.025649 0.0026513394 -0.00078239172 0.017191933 -0.0084555228 -10.025649 0 758500 -10.025649 -10.025649 -0.007120486 -0.0029199006 0.0041122869 -0.022553844 -10.025649 0 758600 -10.025649 -10.025649 0.00076731096 0.0007895925 0.00013988285 0.0013724575 -10.025649 0 758700 -10.025649 -10.025649 -0.0011675473 -0.0021973799 -0.00021164992 -0.0010936122 -10.025649 0 758800 -10.025649 -10.025649 2.1670935e-05 -0.00028195279 0.00036615326 -1.9187662e-05 -10.025649 0 758859 -10.025649 -10.025649 -1.7707695e-06 4.4098803e-06 -8.9484012e-06 -7.7378777e-07 -10.025649 0 Loop time of 8.09067 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0255006619 -10.0256492092 -10.0256492092 Force two-norm initial, final = 0.0566983 7.78133e-08 Force max component initial, final = 0.0445633 2.3428e-08 Final line search alpha, max atom move = 0.5 1.1714e-08 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8436 | 7.8436 | 7.8436 | 0.0 | 96.95 Neigh | 0.0092945 | 0.0092945 | 0.0092945 | 0.0 | 0.11 Comm | 0.058294 | 0.058294 | 0.058294 | 0.0 | 0.72 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.02 Other | | 0.1779 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 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 : 758859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758859 -10.021778 -10.021778 7.5101277 -7.0409456 9.1293972 20.441932 -10.021778 0 758900 -10.021977 -10.021977 0.013743381 -0.15706004 0.2480796 -0.049789421 -10.021977 0 759000 -10.021985 -10.021985 -0.0065242649 -0.016549124 0.0021757989 -0.0051994696 -10.021985 0 759100 -10.021985 -10.021985 -0.00089583393 -0.00045627238 -0.0035835356 0.0013523062 -10.021985 0 759200 -10.021985 -10.021985 -0.00035050529 -0.00037088833 -0.00070334908 2.2721544e-05 -10.021985 0 759215 -10.021985 -10.021985 -1.5950123e-06 -1.2580252e-06 -4.4764864e-06 9.4947466e-07 -10.021985 0 Loop time of 2.79944 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0217779603 -10.0219848891 -10.0219848891 Force two-norm initial, final = 0.0626323 4.29149e-07 Force max component initial, final = 0.0535283 1.03176e-07 Final line search alpha, max atom move = 0.5 5.1588e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6978 | 2.6978 | 2.6978 | 0.0 | 96.37 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.69 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Other | | 0.061 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 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 : 759215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759215 -10.018169 -10.018169 7.4780141 -5.7135195 7.9566307 20.190931 -10.018169 0 759300 -10.018369 -10.018369 -0.023513936 -0.20930063 0.055733513 0.083025308 -10.018369 0 759400 -10.018369 -10.018369 -0.022204141 0.12187064 -0.042016116 -0.14646695 -10.018369 0 759500 -10.018369 -10.018369 -0.00088555237 0.00045964601 -0.0031346142 1.8311093e-05 -10.018369 0 759600 -10.018369 -10.018369 -0.0029426488 0.0014764388 -0.0041872915 -0.0061170937 -10.018369 0 759700 -10.018369 -10.018369 2.8927492e-05 4.2661604e-05 2.9745811e-05 1.437506e-05 -10.018369 0 759800 -10.018369 -10.018369 1.4053483e-06 -1.4223846e-06 2.3492978e-06 3.2891318e-06 -10.018369 0 759900 -10.018369 -10.018369 -1.8751161e-07 -1.4618187e-07 -3.389317e-07 -7.7421259e-08 -10.018369 0 759919 -10.018369 -10.018369 3.2946061e-10 -2.6842664e-10 -7.5663483e-10 2.0134433e-09 -10.018369 0 Loop time of 5.45467 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0181686938 -10.0183693955 -10.0183693955 Force two-norm initial, final = 0.0599786 2.79971e-11 Force max component initial, final = 0.0528841 6.74287e-12 Final line search alpha, max atom move = 0.5 3.37144e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2828 | 5.2828 | 5.2828 | 0.0 | 96.85 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.25 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.72 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.02 Other | | 0.1183 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759919 -10.015052 -10.015052 6.4216343 -4.5413164 6.2228802 17.583339 -10.015052 0 760000 -10.015203 -10.015203 -0.21297008 0.037570644 -0.28786278 -0.38861811 -10.015203 0 760100 -10.015204 -10.015204 -0.058189344 -0.10384435 -0.081149377 0.010425693 -10.015204 0 760200 -10.015204 -10.015204 -0.043215316 -0.031051976 -0.067437059 -0.031156913 -10.015204 0 760300 -10.015205 -10.015205 -0.095907491 -0.093741746 -0.038642768 -0.15533796 -10.015205 0 760400 -10.015205 -10.015205 0.08336148 0.096807461 0.041510119 0.11176686 -10.015205 0 760500 -10.015205 -10.015205 -0.0022612205 0.030730348 -0.0068480833 -0.030665926 -10.015205 0 760600 -10.015205 -10.015205 -0.010459018 -0.0013440176 -0.010321169 -0.019711868 -10.015205 0 760700 -10.015205 -10.015205 0.0078769071 -0.046799668 0.045908753 0.024521636 -10.015205 0 760800 -10.015205 -10.015205 -0.011219696 -0.0021484829 -0.015526243 -0.015984361 -10.015205 0 760900 -10.015205 -10.015205 0.0007705527 0.0018912232 0.00018876556 0.00023166931 -10.015205 0 761000 -10.015205 -10.015205 0.00039151125 3.3303506e-05 0.00023267281 0.00090855743 -10.015205 0 761047 -10.015205 -10.015205 -6.6388079e-05 0.00019810372 0.00030233152 -0.00069959947 -10.015205 0 Loop time of 8.62893 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 = -10.0150518744 -10.0152050449 -10.0152050449 Force two-norm initial, final = 0.0513565 2.11576e-06 Force max component initial, final = 0.0460658 1.83278e-06 Final line search alpha, max atom move = 1 1.83278e-06 Iterations, force evaluations = 1128 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3669 | 8.3669 | 8.3669 | 0.0 | 96.96 Neigh | 0.0081825 | 0.0081825 | 0.0081825 | 0.0 | 0.09 Comm | 0.062052 | 0.062052 | 0.062052 | 0.0 | 0.72 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.02 Other | | 0.1902 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761047 -10.012628 -10.012628 5.0325528 -3.2935298 4.5943628 13.796826 -10.012628 0 761100 -10.01272 -10.01272 0.37908146 0.41383811 0.44548097 0.27792529 -10.01272 0 761200 -10.012721 -10.012721 -0.26365205 -0.22025657 -0.24997589 -0.3207237 -10.012721 0 761300 -10.012722 -10.012722 0.0098077172 -0.081661154 -0.054784465 0.16586877 -10.012722 0 761400 -10.012722 -10.012722 0.22595335 -0.1845725 1.0476831 -0.18525054 -10.012722 0 761500 -10.012723 -10.012723 -0.0080553083 0.03077635 -0.041413534 -0.013528741 -10.012723 0 761600 -10.012723 -10.012723 0.00491675 -0.0033638267 0.0071028516 0.011011225 -10.012723 0 761700 -10.012723 -10.012723 -0.006640371 -0.0055463329 -0.0064874353 -0.007887345 -10.012723 0 761800 -10.012723 -10.012723 -0.0045526165 -0.0068087531 -0.0021867359 -0.0046623604 -10.012723 0 761900 -10.012723 -10.012723 -8.1162561e-05 -0.00020189391 6.1172983e-06 -4.7711075e-05 -10.012723 0 762000 -10.012723 -10.012723 -2.4653372e-07 -1.3160836e-06 4.2801224e-07 1.4847019e-07 -10.012723 0 762021 -10.012723 -10.012723 -1.097649e-06 -2.1916835e-06 7.6197619e-07 -1.8632399e-06 -10.012723 0 Loop time of 7.55049 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 = -10.0126281542 -10.0127229629 -10.0127229629 Force two-norm initial, final = 0.0399033 7.81399e-09 Force max component initial, final = 0.0361537 5.74453e-09 Final line search alpha, max atom move = 1 5.74453e-09 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3207 | 7.3207 | 7.3207 | 0.0 | 96.96 Neigh | 0.0084517 | 0.0084517 | 0.0084517 | 0.0 | 0.11 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 0.71 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.166 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 762021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762021 -10.011004 -10.011004 3.4205158 -1.9532465 2.9686144 9.2461796 -10.011004 0 762100 -10.011045 -10.011045 0.55020983 0.49644146 0.9958553 0.15833274 -10.011045 0 762200 -10.011047 -10.011047 0.14374004 -0.038799431 0.13613581 0.33388374 -10.011047 0 762300 -10.011047 -10.011047 0.1621983 0.33470794 0.13230603 0.01958093 -10.011047 0 762400 -10.011047 -10.011047 0.0055916034 -0.036262625 -0.019748882 0.072786318 -10.011047 0 762500 -10.011047 -10.011047 -0.029990677 -0.018838852 -0.02023438 -0.050898799 -10.011047 0 762600 -10.011047 -10.011047 0.0018917448 0.0015866733 0.0015372067 0.0025513544 -10.011047 0 762700 -10.011047 -10.011047 -0.00080908055 -0.00074505234 -0.00084008125 -0.00084210806 -10.011047 0 762800 -10.011047 -10.011047 8.4582348e-05 0.00013862906 2.4814597e-05 9.0303381e-05 -10.011047 0 762834 -10.011047 -10.011047 2.6387941e-05 -3.2511981e-05 3.4058591e-05 7.7617212e-05 -10.011047 0 Loop time of 6.38393 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 = -10.0110041653 -10.0110474117 -10.0110474117 Force two-norm initial, final = 0.0265271 2.39148e-07 Force max component initial, final = 0.0242334 2.03425e-07 Final line search alpha, max atom move = 1 2.03425e-07 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1891 | 6.1891 | 6.1891 | 0.0 | 96.95 Neigh | 0.0078485 | 0.0078485 | 0.0078485 | 0.0 | 0.12 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.72 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.02 Other | | 0.1401 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 762834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762834 -10.010223 -10.010223 1.5454693 -1.1779832 1.3607139 4.4536773 -10.010223 0 762900 -10.010233 -10.010233 0.12365735 -0.0049250217 0.3210487 0.054848369 -10.010233 0 763000 -10.010233 -10.010233 0.0073198087 -0.04191702 0.071090459 -0.0072140121 -10.010233 0 763100 -10.010233 -10.010233 0.0016230395 -0.0040308085 -0.0020082881 0.010908215 -10.010233 0 763200 -10.010233 -10.010233 0.0010908334 0.0014035883 0.00099051005 0.00087840195 -10.010233 0 763300 -10.010233 -10.010233 -0.0014772352 -0.0010615888 -0.0022066003 -0.0011635167 -10.010233 0 763400 -10.010233 -10.010233 5.8239048e-06 5.7435236e-06 1.2566836e-05 -8.3864527e-07 -10.010233 0 763500 -10.010233 -10.010233 -1.3164637e-07 -7.0627749e-08 -1.8033444e-07 -1.4397694e-07 -10.010233 0 763502 -10.010233 -10.010233 6.29509e-09 -2.2887131e-08 3.7152537e-08 4.6198636e-09 -10.010233 0 Loop time of 5.17885 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0102231545 -10.0102333782 -10.0102333782 Force two-norm initial, final = 0.0128638 1.66647e-10 Force max component initial, final = 0.0116741 9.73903e-11 Final line search alpha, max atom move = 1 9.73903e-11 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0226 | 5.0226 | 5.0226 | 0.0 | 96.98 Neigh | 0.0040603 | 0.0040603 | 0.0040603 | 0.0 | 0.08 Comm | 0.036979 | 0.036979 | 0.036979 | 0.0 | 0.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.01 Other | | 0.1143 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 763502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763502 -10.010304 -10.010304 -0.18358536 -0.049555736 -0.12850349 -0.37269686 -10.010304 0 763600 -10.010304 -10.010304 -0.0097951442 -0.021835888 -0.0011144889 -0.0064350561 -10.010304 0 763700 -10.010304 -10.010304 0.0036830403 0.0077453524 -0.0039887126 0.0072924811 -10.010304 0 763800 -10.010304 -10.010304 0.00067144217 0.00043289478 0.0025198172 -0.00093838544 -10.010304 0 763900 -10.010304 -10.010304 0.0019704284 0.0034059875 0.0020120262 0.00049327156 -10.010304 0 764000 -10.010304 -10.010304 9.3985067e-06 2.9744609e-05 3.087281e-06 -4.6363696e-06 -10.010304 0 764100 -10.010304 -10.010304 8.2464271e-08 4.5037926e-07 -6.0772917e-07 4.0474272e-07 -10.010304 0 764200 -10.010304 -10.010304 2.5757231e-08 -2.5133741e-08 -5.6308598e-09 1.0803629e-07 -10.010304 0 764256 -10.010304 -10.010304 -1.4632938e-10 7.2299478e-10 -8.9193785e-10 -2.7004507e-10 -10.010304 0 Loop time of 5.79991 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 = -10.0103041644 -10.0103042221 -10.0103042221 Force two-norm initial, final = 0.00105747 4.49212e-12 Force max component initial, final = 0.000976981 2.3381e-12 Final line search alpha, max atom move = 1 2.3381e-12 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6298 | 5.6298 | 5.6298 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041325 | 0.041325 | 0.041325 | 0.0 | 0.71 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.1277 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 764256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764256 -10.011244 -10.011244 -1.7045103 1.447563 -1.5648148 -4.996279 -10.011244 0 764300 -10.011257 -10.011257 0.052868356 0.032564622 0.097388473 0.028651975 -10.011257 0 764400 -10.011257 -10.011257 0.0065394447 0.0051089992 0.0085987252 0.0059106097 -10.011257 0 764500 -10.011257 -10.011257 -0.00016307524 -0.00032189445 -0.00067933722 0.00051200595 -10.011257 0 764575 -10.011257 -10.011257 5.7813371e-05 7.3333671e-05 5.2599956e-05 4.7506486e-05 -10.011257 0 Loop time of 2.51837 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0112438306 -10.0112568456 -10.0112568456 Force two-norm initial, final = 0.0145326 3.36266e-07 Force max component initial, final = 0.0130971 1.92217e-07 Final line search alpha, max atom move = 1 1.92217e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4423 | 2.4423 | 2.4423 | 0.0 | 96.98 Neigh | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 0.09 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 0.71 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Other | | 0.05542 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764575 -10.013025 -10.013025 -3.6145952 1.9115035 -3.0932274 -9.6620618 -10.013025 0 764600 -10.01307 -10.01307 1.1010476 -2.0401998 2.5497445 2.793598 -10.01307 0 764700 -10.013073 -10.013073 0.15135609 0.011365803 0.11063719 0.33206529 -10.013073 0 764800 -10.013073 -10.013073 -0.14142209 -0.12877997 -0.13421003 -0.16127627 -10.013073 0 764900 -10.013074 -10.013074 0.071556291 0.13834952 0.080705801 -0.0043864495 -10.013074 0 765000 -10.013074 -10.013074 -0.0015662441 0.0048606899 -0.0034094915 -0.0061499307 -10.013074 0 765100 -10.013074 -10.013074 -0.003778495 -0.0044783606 -0.0042461627 -0.0026109618 -10.013074 0 765200 -10.013074 -10.013074 1.6563401e-05 -0.00037665342 0.00021087968 0.00021546395 -10.013074 0 765282 -10.013074 -10.013074 1.6039062e-08 -1.2563152e-08 4.0950669e-08 1.9729669e-08 -10.013074 0 Loop time of 5.50374 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0130254727 -10.0130736377 -10.0130736377 Force two-norm initial, final = 0.0276172 7.24361e-09 Force max component initial, final = 0.0253262 1.54194e-09 Final line search alpha, max atom move = 0.5 7.70968e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3281 | 5.3281 | 5.3281 | 0.0 | 96.81 Neigh | 0.013456 | 0.013456 | 0.013456 | 0.0 | 0.24 Comm | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.73 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 765282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765282 -10.015586 -10.015586 -4.8920677 3.1875275 -4.4350577 -13.428673 -10.015586 0 765300 -10.01567 -10.01567 0.24558707 0.41207811 -0.40566032 0.73034341 -10.01567 0 765400 -10.015683 -10.015683 -0.0024298637 0.025485417 -0.0029919977 -0.02978301 -10.015683 0 765500 -10.015683 -10.015683 -0.018932511 -0.036874409 -0.016676576 -0.0032465473 -10.015683 0 765600 -10.015683 -10.015683 -0.0012235703 -0.0025396401 -0.00083238492 -0.00029868589 -10.015683 0 765699 -10.015683 -10.015683 7.7013937e-05 -0.00022168685 0.00043337536 1.9353301e-05 -10.015683 0 Loop time of 3.18692 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0155856647 -10.0156828628 -10.0156828628 Force two-norm initial, final = 0.0387919 1.82454e-06 Force max component initial, final = 0.0351944 1.13564e-06 Final line search alpha, max atom move = 1 1.13564e-06 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0818 | 3.0818 | 3.0818 | 0.0 | 96.70 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 0.32 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 0.77 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.01 Other | | 0.06989 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 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 : 765699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765699 -10.018798 -10.018798 -6.0351802 4.2731499 -5.8227722 -16.555918 -10.018798 0 765700 -10.018805 -10.018805 2.6871569 5.7343482 1.9381789 0.3889436 -10.018805 0 765800 -10.018945 -10.018945 -0.6186578 -0.86408258 -0.69278858 -0.29910225 -10.018945 0 765900 -10.018948 -10.018948 0.20723716 0.25002934 0.21027469 0.16140745 -10.018948 0 766000 -10.018948 -10.018948 -0.10623187 -0.14936474 -0.18220693 0.012876061 -10.018948 0 766100 -10.018949 -10.018949 0.0075410391 -0.037363949 0.024300052 0.035687014 -10.018949 0 766200 -10.018949 -10.018949 -0.00068473847 -0.0036575289 0.00033353406 0.0012697794 -10.018949 0 766300 -10.018949 -10.018949 -0.0073624218 -0.014152133 -0.00026462274 -0.0076705102 -10.018949 0 766400 -10.018949 -10.018949 -0.0005520334 -0.00095916931 -0.00020468037 -0.00049225053 -10.018949 0 766500 -10.018949 -10.018949 -0.00022956006 -0.00057006596 -8.0127674e-05 -3.8486561e-05 -10.018949 0 766600 -10.018949 -10.018949 -2.2010635e-06 5.2284424e-05 1.3801312e-05 -7.2688927e-05 -10.018949 0 766700 -10.018949 -10.018949 3.4645645e-06 7.0436902e-06 -2.8827595e-06 6.2327629e-06 -10.018949 0 766771 -10.018949 -10.018949 -3.8982449e-09 -1.6830245e-06 2.6348333e-07 1.4078464e-06 -10.018949 0 Loop time of 8.24276 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 = -10.0187977591 -10.0189489457 -10.0189489457 Force two-norm initial, final = 0.0483162 6.37863e-09 Force max component initial, final = 0.0433825 4.40872e-09 Final line search alpha, max atom move = 0.5 2.20436e-09 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9831 | 7.9831 | 7.9831 | 0.0 | 96.85 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 0.20 Comm | 0.059709 | 0.059709 | 0.059709 | 0.0 | 0.72 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.02 Other | | 0.1822 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766771 -10.022438 -10.022438 -6.7039811 5.4142044 -7.143072 -18.383076 -10.022438 0 766800 -10.02261 -10.02261 1.0747401 -3.8709368 6.5341092 0.56104794 -10.02261 0 766900 -10.022628 -10.022628 0.029919961 -0.097436288 -0.028025772 0.21522194 -10.022628 0 767000 -10.022628 -10.022628 0.016969491 0.052018871 0.019386251 -0.020496651 -10.022628 0 767100 -10.022628 -10.022628 0.0045826616 -0.0010429718 -0.010611813 0.02540277 -10.022628 0 767200 -10.022628 -10.022628 -0.004149062 -0.01731778 -0.0090530128 0.013923607 -10.022628 0 767300 -10.022628 -10.022628 0.0049297112 0.0066177306 0.0037166259 0.0044547771 -10.022628 0 767400 -10.022628 -10.022628 -0.00061515439 0.00031203852 -0.00014071845 -0.0020167832 -10.022628 0 767480 -10.022628 -10.022628 1.8907725e-06 -1.6285649e-06 1.5061852e-05 -7.7609698e-06 -10.022628 0 Loop time of 5.59753 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0224384143 -10.0226284653 -10.0226284653 Force two-norm initial, final = 0.0546669 4.25427e-07 Force max component initial, final = 0.0481593 1.26437e-07 Final line search alpha, max atom move = 0.5 6.32183e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4165 | 5.4165 | 5.4165 | 0.0 | 96.77 Neigh | 0.015587 | 0.015587 | 0.015587 | 0.0 | 0.28 Comm | 0.040792 | 0.040792 | 0.040792 | 0.0 | 0.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.02 Other | | 0.1236 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767480 -10.026098 -10.026098 -6.6342886 6.537729 -8.308327 -18.132268 -10.026098 0 767500 -10.026262 -10.026262 -0.064486031 -0.42443358 -0.17445502 0.40543051 -10.026262 0 767600 -10.026283 -10.026283 0.14513749 -0.7447901 0.62089138 0.5593112 -10.026283 0 767700 -10.026287 -10.026287 -0.12361083 -0.016977914 0.024906634 -0.3787612 -10.026287 0 767800 -10.026287 -10.026287 0.083737454 0.19632957 0.038123877 0.016758911 -10.026287 0 767900 -10.026288 -10.026288 -0.0034749032 0.0047742373 -0.050636451 0.035437504 -10.026288 0 768000 -10.026288 -10.026288 0.0001456309 -0.00057607074 -0.00061180991 0.0016247734 -10.026288 0 768100 -10.026288 -10.026288 -9.668932e-06 -2.008919e-05 -3.8449878e-05 2.9532273e-05 -10.026288 0 768200 -10.026288 -10.026288 9.413644e-07 -3.9383003e-07 3.1966461e-07 2.8982586e-06 -10.026288 0 768300 -10.026288 -10.026288 5.5721622e-07 5.1510921e-07 -1.0751819e-08 1.1672913e-06 -10.026288 0 768400 -10.026288 -10.026288 2.7982792e-09 6.5283551e-09 -1.5896456e-08 1.7762939e-08 -10.026288 0 768433 -10.026288 -10.026288 -1.2441985e-09 -8.1919771e-09 -8.3590851e-09 1.2818467e-08 -10.026288 0 Loop time of 7.46864 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 = energy tolerance Energy initial, next-to-last, final = -10.0260978834 -10.0262875758 -10.0262875758 Force two-norm initial, final = 0.0560223 4.65809e-11 Force max component initial, final = 0.0474905 3.35751e-11 Final line search alpha, max atom move = 1 3.35751e-11 Iterations, force evaluations = 953 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2311 | 7.2311 | 7.2311 | 0.0 | 96.82 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.24 Comm | 0.05419 | 0.05419 | 0.05419 | 0.0 | 0.73 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.02 Other | | 0.1638 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768433 -10.029135 -10.029135 -5.3520879 7.8391689 -9.1144505 -14.780982 -10.029135 0 768500 -10.029261 -10.029261 -0.31883331 0.39035958 -0.92018281 -0.4266767 -10.029261 0 768600 -10.029264 -10.029264 0.0044416039 0.0024296104 0.012243796 -0.0013485944 -10.029264 0 768700 -10.029264 -10.029264 0.0029116584 0.0038925477 0.0008171216 0.004025306 -10.029264 0 768789 -10.029264 -10.029264 6.1760616e-07 1.2620846e-06 -8.8051097e-07 1.4712448e-06 -10.029264 0 Loop time of 2.78083 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0291352076 -10.0292644768 -10.0292644768 Force two-norm initial, final = 0.0506699 8.56368e-08 Force max component initial, final = 0.0387037 1.94281e-08 Final line search alpha, max atom move = 0.5 9.71406e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6845 | 2.6845 | 2.6845 | 0.0 | 96.53 Neigh | 0.014339 | 0.014339 | 0.014339 | 0.0 | 0.52 Comm | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.74 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.02 Other | | 0.061 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768789 -10.030656 -10.030656 -2.4299223 8.9699663 -9.3136759 -6.9460571 -10.030656 0 768800 -10.030685 -10.030685 0.082367846 0.40920911 0.10753445 -0.26964002 -10.030685 0 768900 -10.03069 -10.03069 0.074785352 0.17658467 0.099614478 -0.051843091 -10.03069 0 769000 -10.03069 -10.03069 0.056723069 0.13509238 0.041567916 -0.0064910918 -10.03069 0 769100 -10.03069 -10.03069 0.0089197848 0.011926814 0.027490382 -0.012657841 -10.03069 0 769200 -10.03069 -10.03069 -0.0077899116 -0.012374344 -0.006201615 -0.0047937759 -10.03069 0 769300 -10.03069 -10.03069 -8.3281385e-05 -0.00038664216 -4.613921e-05 0.00018293721 -10.03069 0 769400 -10.03069 -10.03069 1.2891037e-05 9.7940577e-05 -4.4141254e-06 -5.4853341e-05 -10.03069 0 769500 -10.03069 -10.03069 1.8102792e-10 9.9464066e-08 -9.0240178e-08 -8.6808051e-09 -10.03069 0 Loop time of 5.52101 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 = -10.0306558841 -10.0306904457 -10.0306904457 Force two-norm initial, final = 0.0386748 4.25899e-10 Force max component initial, final = 0.024383 2.60308e-10 Final line search alpha, max atom move = 0.5 1.30154e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3554 | 5.3554 | 5.3554 | 0.0 | 97.00 Neigh | 0.004364 | 0.004364 | 0.004364 | 0.0 | 0.08 Comm | 0.039453 | 0.039453 | 0.039453 | 0.0 | 0.71 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.02 Other | | 0.1207 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 769500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769500 -10.029723 -10.029723 1.8681598 9.6140447 -8.7909809 4.7814155 -10.029723 0 769600 -10.02974 -10.02974 -0.0042133573 -0.0039932156 -0.019614931 0.010968075 -10.02974 0 769700 -10.02974 -10.02974 0.001713818 0.0037683355 0.0046428937 -0.0032697752 -10.02974 0 769800 -10.02974 -10.02974 -0.0025670258 -0.0029727493 -0.0014417532 -0.0032865749 -10.02974 0 769900 -10.02974 -10.02974 0.00046673091 0.0013609152 0.00053903769 -0.00049976015 -10.02974 0 770000 -10.02974 -10.02974 -2.4387002e-05 2.1579674e-05 -3.5462455e-05 -5.9278223e-05 -10.02974 0 770100 -10.02974 -10.02974 -1.6442663e-07 -1.0864293e-07 -3.5411742e-07 -3.0519533e-08 -10.02974 0 770200 -10.02974 -10.02974 5.3427871e-09 -7.3984049e-10 1.3836844e-09 1.5384517e-08 -10.02974 0 770300 -10.02974 -10.02974 -2.1639021e-10 -6.9918601e-10 1.052794e-09 -1.0027787e-09 -10.02974 0 770327 -10.02974 -10.02974 5.0386584e-11 -9.1435791e-11 9.5005877e-12 2.3309496e-10 -10.02974 0 Loop time of 6.40476 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0297225741 -10.0297400881 -10.0297400881 Force two-norm initial, final = 0.0364419 7.13003e-13 Force max component initial, final = 0.0251673 6.10178e-13 Final line search alpha, max atom move = 1 6.10178e-13 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2103 | 6.2103 | 6.2103 | 0.0 | 96.96 Neigh | 0.0063741 | 0.0063741 | 0.0063741 | 0.0 | 0.10 Comm | 0.045648 | 0.045648 | 0.045648 | 0.0 | 0.71 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.01 Other | | 0.1413 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 770327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770327 -10.025847 -10.025847 7.3430315 9.513877 -7.3667875 19.882005 -10.025847 0 770400 -10.026046 -10.026046 0.18609697 0.023407077 0.21552288 0.31936095 -10.026046 0 770500 -10.026049 -10.026049 0.080128503 0.073716468 0.078671824 0.087997218 -10.026049 0 770600 -10.02605 -10.02605 0.046905368 0.06315553 0.065068599 0.012491974 -10.02605 0 770700 -10.02605 -10.02605 -0.060435497 -0.21761875 -0.029329528 0.065641789 -10.02605 0 770800 -10.026051 -10.026051 -0.002161079 -0.0094712356 -0.0010098057 0.0039978042 -10.026051 0 770900 -10.026051 -10.026051 -0.0029104591 -0.015279712 -0.0066853858 0.01323372 -10.026051 0 771000 -10.026051 -10.026051 -0.00011923943 -0.00021051795 -0.0012467828 0.0010995825 -10.026051 0 771047 -10.026051 -10.026051 2.703564e-07 -6.9085513e-07 1.0071238e-06 4.9480056e-07 -10.026051 0 Loop time of 5.51529 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 = -10.0258466841 -10.0260507578 -10.0260507578 Force two-norm initial, final = 0.0620122 3.92597e-08 Force max component initial, final = 0.0520495 8.16421e-09 Final line search alpha, max atom move = 0.5 4.08211e-09 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3382 | 5.3382 | 5.3382 | 0.0 | 96.79 Neigh | 0.014456 | 0.014456 | 0.014456 | 0.0 | 0.26 Comm | 0.040388 | 0.040388 | 0.040388 | 0.0 | 0.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 771047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771047 -10.019414 -10.019414 12.569365 8.2520268 -5.4729459 34.929014 -10.019414 0 771100 -10.01997 -10.01997 -1.5036599 -0.73012651 -2.645275 -1.1355782 -10.01997 0 771200 -10.019984 -10.019984 -0.15369832 -0.21923629 -0.16157438 -0.0802843 -10.019984 0 771300 -10.019985 -10.019985 -0.19703326 -0.18932129 -0.17072255 -0.23105594 -10.019985 0 771400 -10.019987 -10.019987 0.02578723 0.094805114 -0.79020768 0.77276425 -10.019987 0 771500 -10.019989 -10.019989 -0.010320866 -0.0065536556 -0.023409331 -0.00099961264 -10.019989 0 771600 -10.019989 -10.019989 -0.0042028865 -0.003259994 -0.0089380068 -0.00041065879 -10.019989 0 771700 -10.019989 -10.019989 -0.0094783938 -0.0074878326 -0.013290843 -0.0076565055 -10.019989 0 771769 -10.019989 -10.019989 1.0381749e-06 1.8383979e-05 1.7281782e-06 -1.6997632e-05 -10.019989 0 Loop time of 5.62012 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 = -10.019413834 -10.0199894784 -10.0199894784 Force two-norm initial, final = 0.0973055 2.45434e-07 Force max component initial, final = 0.0914627 4.81578e-08 Final line search alpha, max atom move = 0.5 2.40789e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4349 | 5.4349 | 5.4349 | 0.0 | 96.70 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 0.34 Comm | 0.041279 | 0.041279 | 0.041279 | 0.0 | 0.73 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.124 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771769 -10.011496 -10.011496 16.094377 6.2502335 -3.5893692 45.622268 -10.011496 0 771800 -10.012363 -10.012363 -3.2319442 2.9894483 -12.975514 0.29023295 -10.012363 0 771900 -10.012429 -10.012429 -0.049047962 -0.049895194 0.013479575 -0.11072827 -10.012429 0 772000 -10.01243 -10.01243 -0.0090709399 -0.013808657 0.055022625 -0.068426788 -10.01243 0 772100 -10.01243 -10.01243 0.0065821068 0.0094170409 0.0076954712 0.0026338084 -10.01243 0 772200 -10.01243 -10.01243 0.00025780037 0.00041400138 0.00013358783 0.00022581191 -10.01243 0 772300 -10.01243 -10.01243 2.1812247e-05 -2.1335095e-05 8.1720417e-05 5.0514182e-06 -10.01243 0 772400 -10.01243 -10.01243 -1.0414286e-06 3.4859887e-06 -3.8145082e-06 -2.7957662e-06 -10.01243 0 772475 -10.01243 -10.01243 4.2445802e-10 1.069718e-09 3.8953242e-09 -3.6916681e-09 -10.01243 0 Loop time of 5.49071 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 = -10.0114956037 -10.0124303276 -10.0124303276 Force two-norm initial, final = 0.123954 7.6061e-10 Force max component initial, final = 0.119511 1.59977e-10 Final line search alpha, max atom move = 0.5 7.99885e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2937 | 5.2937 | 5.2937 | 0.0 | 96.41 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 0.62 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 0.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.1205 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 772475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772475 -10.003179 -10.003179 17.672923 3.9051342 -2.0906522 51.204288 -10.003179 0 772500 -10.004168 -10.004168 -1.9912485 -5.9893751 3.6308033 -3.6151736 -10.004168 0 772600 -10.004307 -10.004307 -0.080566464 0.03579074 -0.59362655 0.31613642 -10.004307 0 772700 -10.004309 -10.004309 -0.18558793 -0.50236421 0.008685128 -0.063084709 -10.004309 0 772800 -10.00431 -10.00431 0.0095979197 -0.056636099 0.12050932 -0.035079464 -10.00431 0 772900 -10.00431 -10.00431 -0.0260275 -0.039978398 -0.029756143 -0.008347957 -10.00431 0 773000 -10.00431 -10.00431 -0.00050939104 0.0021391488 -0.0020394311 -0.0016278908 -10.00431 0 773034 -10.00431 -10.00431 -0.0018488789 -0.0021254927 -0.00040975132 -0.0030113926 -10.00431 0 Loop time of 4.33592 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 = -10.00317925 -10.0043100905 -10.0043100905 Force two-norm initial, final = 0.137954 1.02461e-05 Force max component initial, final = 0.134204 7.89197e-06 Final line search alpha, max atom move = 1 7.89197e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1685 | 4.1685 | 4.1685 | 0.0 | 96.14 Neigh | 0.038087 | 0.038087 | 0.038087 | 0.0 | 0.88 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.77 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Other | | 0.09511 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 773034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773034 -9.9952034 -9.9952034 17.563712 1.7803425 -1.0373856 51.948178 -9.9952034 0 773100 -9.9963148 -9.9963148 0.087668223 -0.51314077 0.21778104 0.5583644 -9.9963148 0 773200 -9.9963358 -9.9963358 0.017124067 0.20017078 0.095819368 -0.24461794 -9.9963358 0 773300 -9.996336 -9.996336 0.0073994206 0.0030321384 0.014286602 0.0048795214 -9.996336 0 773400 -9.996336 -9.996336 -0.00055789656 -0.00079401871 -0.00080366871 -7.600225e-05 -9.996336 0 773500 -9.996336 -9.996336 -3.5330803e-06 7.6946291e-05 2.8726554e-05 -0.00011627209 -9.996336 0 773600 -9.996336 -9.996336 8.399786e-06 8.9394582e-06 6.3977597e-06 9.8621401e-06 -9.996336 0 773700 -9.996336 -9.996336 -3.6832674e-08 -1.503155e-07 -2.1389271e-07 2.5371019e-07 -9.996336 0 773743 -9.996336 -9.996336 8.2952094e-10 9.2370255e-09 -4.0438327e-09 -2.70463e-09 -9.996336 0 Loop time of 5.50219 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99520342604 -9.99633602716 -9.99633602716 Force two-norm initial, final = 0.139549 3.12742e-11 Force max component initial, final = 0.136235 2.42419e-11 Final line search alpha, max atom move = 1 2.42419e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3083 | 5.3083 | 5.3083 | 0.0 | 96.48 Neigh | 0.030573 | 0.030573 | 0.030573 | 0.0 | 0.56 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 0.75 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.01 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 773743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773743 -9.9879222 -9.9879222 16.313238 -0.091709444 -0.42980858 49.461233 -9.9879222 0 773800 -9.9888926 -9.9888926 0.012217439 0.20964552 0.14403812 -0.31703132 -9.9888926 0 773900 -9.9889326 -9.9889326 -0.057071338 -0.4371253 0.33901067 -0.073099387 -9.9889326 0 774000 -9.9889341 -9.9889341 -0.083177178 -0.23216281 0.027009284 -0.044378005 -9.9889341 0 774100 -9.9889355 -9.9889355 0.0037934334 0.21127794 -0.20022282 0.00032517788 -9.9889355 0 774200 -9.9889361 -9.9889361 -0.026573598 -0.062332745 -0.017937591 0.00054954164 -9.9889361 0 774300 -9.9889362 -9.9889362 -0.031530713 -0.018472716 -0.11892479 0.042805367 -9.9889362 0 774400 -9.9889363 -9.9889363 -0.010400813 -0.019765183 -0.021460242 0.010022985 -9.9889363 0 774500 -9.9889363 -9.9889363 -0.012041526 -0.0016309075 -0.0048852355 -0.029608435 -9.9889363 0 774600 -9.9889363 -9.9889363 -0.00076346914 -0.0013371444 -0.00070652398 -0.00024673901 -9.9889363 0 774700 -9.9889363 -9.9889363 5.1064916e-06 1.096635e-06 1.6013988e-06 1.2621441e-05 -9.9889363 0 774731 -9.9889363 -9.9889363 -6.2003634e-06 -1.6435592e-05 -5.484659e-06 3.3191608e-06 -9.9889363 0 Loop time of 7.66188 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 = -9.98792217151 -9.98893630921 -9.98893630921 Force two-norm initial, final = 0.132759 4.98805e-08 Force max component initial, final = 0.129793 4.31597e-08 Final line search alpha, max atom move = 1 4.31597e-08 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4041 | 7.4041 | 7.4041 | 0.0 | 96.63 Neigh | 0.031018 | 0.031018 | 0.031018 | 0.0 | 0.40 Comm | 0.05631 | 0.05631 | 0.05631 | 0.0 | 0.73 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.02 Other | | 0.169 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 774731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774731 -9.9814981 -9.9814981 14.749868 -0.90125355 -0.032164055 45.183023 -9.9814981 0 774800 -9.9823254 -9.9823254 0.26995412 -0.59452372 1.5756488 -0.17126267 -9.9823254 0 774900 -9.9823381 -9.9823381 0.11168178 0.091648405 0.1797454 0.063651534 -9.9823381 0 775000 -9.9823383 -9.9823383 -0.014018642 -0.019040569 -0.0087180015 -0.014297356 -9.9823383 0 775100 -9.9823383 -9.9823383 1.6308937e-06 0.002728475 -0.00080290585 -0.0019206764 -9.9823383 0 775200 -9.9823383 -9.9823383 5.1197361e-05 5.4490268e-05 0.00012053371 -2.1431893e-05 -9.9823383 0 775241 -9.9823383 -9.9823383 1.0045147e-05 -1.6605211e-06 1.6007671e-05 1.578829e-05 -9.9823383 0 Loop time of 3.94032 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98149806124 -9.98233828202 -9.98233828202 Force two-norm initial, final = 0.121277 6.01013e-08 Force max component initial, final = 0.118637 4.20526e-08 Final line search alpha, max atom move = 1 4.20526e-08 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7945 | 3.7945 | 3.7945 | 0.0 | 96.30 Neigh | 0.02858 | 0.02858 | 0.02858 | 0.0 | 0.73 Comm | 0.030045 | 0.030045 | 0.030045 | 0.0 | 0.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.02 Other | | 0.08649 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 775241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775241 -9.9815786 -9.9815786 1.5221671 0.36305551 -0.55433938 4.7577851 -9.9815786 0 775300 -9.9815887 -9.9815887 -0.15654447 -0.075211212 -0.15871529 -0.23570692 -9.9815887 0 775400 -9.9815891 -9.9815891 -0.022421155 0.032947699 -0.023985959 -0.076225204 -9.9815891 0 775500 -9.9815891 -9.9815891 -0.0087688846 0.0098018998 -0.0099984188 -0.026110135 -9.9815891 0 775600 -9.9815891 -9.9815891 0.002324632 0.0033193141 0.00081627242 0.0028383094 -9.9815891 0 775700 -9.9815891 -9.9815891 -0.00075636722 -0.001864541 0.00029230704 -0.00069686773 -9.9815891 0 775800 -9.9815891 -9.9815891 -0.0010790905 -0.0028207391 0.0013290416 -0.001745574 -9.9815891 0 775900 -9.9815891 -9.9815891 0.00087662453 0.0013042901 -0.0003260667 0.0016516502 -9.9815891 0 776000 -9.9815891 -9.9815891 9.9819881e-05 0.0002059141 8.3075926e-05 1.0469619e-05 -9.9815891 0 776100 -9.9815891 -9.9815891 -1.6911921e-05 -7.6677016e-06 -2.5624557e-05 -1.7443505e-05 -9.9815891 0 776176 -9.9815891 -9.9815891 -1.3981047e-08 2.1043202e-07 5.9099288e-08 -3.1147445e-07 -9.9815891 0 Loop time of 7.26046 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98157856744 -9.98158909676 -9.98158909676 Force two-norm initial, final = 0.0128865 1.00517e-09 Force max component initial, final = 0.0124996 8.18301e-10 Final line search alpha, max atom move = 1 8.18301e-10 Iterations, force evaluations = 935 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0435 | 7.0435 | 7.0435 | 0.0 | 97.01 Neigh | 0.0039041 | 0.0039041 | 0.0039041 | 0.0 | 0.05 Comm | 0.051951 | 0.051951 | 0.051951 | 0.0 | 0.72 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.02 Other | | 0.1597 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 776176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776176 -9.9752131 -9.9752131 12.789149 -1.5960515 0.023313883 39.940186 -9.9752131 0 776200 -9.9758035 -9.9758035 -0.06319813 1.2108868 -2.6011533 1.2006722 -9.9758035 0 776300 -9.975869 -9.975869 -0.0908218 -0.30477084 0.077051558 -0.044746118 -9.975869 0 776400 -9.9758705 -9.9758705 0.017731182 0.017697626 0.015326508 0.020169411 -9.9758705 0 776500 -9.9758705 -9.9758705 0.0025078115 0.0011366021 0.00020989207 0.0061769405 -9.9758705 0 776600 -9.9758705 -9.9758705 -0.0013313581 -0.0018985595 -0.0022855642 0.00019004955 -9.9758705 0 776700 -9.9758705 -9.9758705 1.9898308e-05 -1.3238304e-05 7.5684085e-06 6.5364818e-05 -9.9758705 0 776800 -9.9758705 -9.9758705 4.7262702e-06 1.4349599e-05 1.3670246e-05 -1.3841034e-05 -9.9758705 0 776882 -9.9758705 -9.9758705 -2.4933632e-09 -3.4661144e-08 1.9929818e-08 7.2512363e-09 -9.9758705 0 Loop time of 5.40681 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 = -9.97521309745 -9.9758704853 -9.9758704853 Force two-norm initial, final = 0.107264 5.15392e-09 Force max component initial, final = 0.104937 1.47539e-09 Final line search alpha, max atom move = 0.5 7.37693e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2205 | 5.2205 | 5.2205 | 0.0 | 96.55 Neigh | 0.026233 | 0.026233 | 0.026233 | 0.0 | 0.49 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 0.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.1187 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 776882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776882 -9.9705492 -9.9705492 10.808245 -1.8644323 0.12532087 34.163847 -9.9705492 0 776900 -9.9709623 -9.9709623 0.088652313 -0.87349521 1.1682197 -0.028767505 -9.9709623 0 777000 -9.9710285 -9.9710285 -0.52045772 -0.49737913 -0.30356901 -0.76042502 -9.9710285 0 777100 -9.9710303 -9.9710303 -0.10184151 -0.18116826 0.1467264 -0.27108266 -9.9710303 0 777200 -9.9710315 -9.9710315 0.18020164 0.22016208 0.30603523 0.014407609 -9.9710315 0 777300 -9.9710337 -9.9710337 -0.010013948 0.043365838 -0.046431073 -0.02697661 -9.9710337 0 777400 -9.9710337 -9.9710337 -0.0022080198 -0.0053451211 -0.0044899792 0.0032110409 -9.9710337 0 777500 -9.9710337 -9.9710337 -0.0022636918 -0.0014484832 -0.00037068428 -0.0049719079 -9.9710337 0 777588 -9.9710337 -9.9710337 4.1907812e-08 7.7113588e-07 -5.6633487e-08 -5.8877896e-07 -9.9710337 0 Loop time of 5.48227 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 = -9.97054919793 -9.97103367197 -9.97103367197 Force two-norm initial, final = 0.0918101 8.23034e-08 Force max component initial, final = 0.0898068 1.8055e-08 Final line search alpha, max atom move = 0.5 9.02749e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2808 | 5.2808 | 5.2808 | 0.0 | 96.32 Neigh | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.70 Comm | 0.041427 | 0.041427 | 0.041427 | 0.0 | 0.76 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 777588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777588 -9.9667074 -9.9667074 8.9202303 -1.8513645 0.23353223 28.378523 -9.9667074 0 777600 -9.9669779 -9.9669779 -0.032473132 0.2601887 0.076599679 -0.43420778 -9.9669779 0 777700 -9.9670334 -9.9670334 -0.22245184 1.0471647 -0.95845364 -0.75606661 -9.9670334 0 777800 -9.967043 -9.967043 -0.26665362 -0.057086855 -0.78461698 0.04174299 -9.967043 0 777900 -9.9670445 -9.9670445 -0.018115434 0.047922174 0.11520308 -0.21747156 -9.9670445 0 778000 -9.9670451 -9.9670451 -0.0094300916 0.0043063631 -0.028360819 -0.0042358188 -9.9670451 0 778100 -9.9670451 -9.9670451 -0.022077989 -0.0049987228 -0.013267694 -0.047967549 -9.9670451 0 778200 -9.9670451 -9.9670451 -0.007677232 -0.014698489 0.0015437534 -0.0098769606 -9.9670451 0 778300 -9.9670451 -9.9670451 -7.0265138e-05 -9.9908393e-05 -0.00035610201 0.00024521499 -9.9670451 0 778400 -9.9670451 -9.9670451 -0.00017735655 -0.00037374409 -0.00042265174 0.00026432617 -9.9670451 0 778500 -9.9670451 -9.9670451 -8.7368121e-05 -0.00021848254 -7.4075967e-05 3.045414e-05 -9.9670451 0 778600 -9.9670451 -9.9670451 -3.9508846e-05 9.2559503e-07 -0.00011658546 -2.8666748e-06 -9.9670451 0 778645 -9.9670451 -9.9670451 -1.8453463e-07 -4.1920756e-06 6.4686673e-08 3.573785e-06 -9.9670451 0 Loop time of 8.07982 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 = -9.96670735627 -9.96704514369 -9.96704514369 Force two-norm initial, final = 0.0763118 5.41572e-07 Force max component initial, final = 0.0746324 1.35418e-07 Final line search alpha, max atom move = 0.5 6.77089e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8305 | 7.8305 | 7.8305 | 0.0 | 96.91 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 0.13 Comm | 0.058497 | 0.058497 | 0.058497 | 0.0 | 0.72 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.02 Other | | 0.1786 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 778645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778645 -9.9636444 -9.9636444 6.9944117 -1.8303146 0.14587273 22.667677 -9.9636444 0 778700 -9.9638589 -9.9638589 0.046346766 -0.31770751 1.0828729 -0.62612507 -9.9638589 0 778800 -9.9638623 -9.9638623 -0.038090985 -0.016578224 -0.11738398 0.019689245 -9.9638623 0 778900 -9.9638628 -9.9638628 0.01014245 0.086092545 0.046916933 -0.10258213 -9.9638628 0 779000 -9.9638631 -9.9638631 0.012935485 0.011295377 0.019085563 0.0084255155 -9.9638631 0 779100 -9.9638633 -9.9638633 0.045794321 0.05902328 0.037557227 0.040802456 -9.9638633 0 779200 -9.9638633 -9.9638633 -0.00013772695 -0.00038091415 -0.0043443028 0.0043120361 -9.9638633 0 779300 -9.9638633 -9.9638633 -0.0017169073 -0.0011104868 -0.002048113 -0.0019921223 -9.9638633 0 779400 -9.9638633 -9.9638633 0.0016704635 0.0019065309 0.00024975104 0.0028551087 -9.9638633 0 779500 -9.9638633 -9.9638633 2.6187846e-05 -1.3495281e-05 1.9592834e-06 9.0099536e-05 -9.9638633 0 779566 -9.9638633 -9.9638633 1.1521641e-05 -1.1865245e-05 3.7872748e-06 4.2642894e-05 -9.9638633 0 Loop time of 7.18544 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96364435235 -9.96386329172 -9.96386329172 Force two-norm initial, final = 0.0610246 1.46356e-07 Force max component initial, final = 0.0596364 1.1219e-07 Final line search alpha, max atom move = 1 1.1219e-07 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.959 | 6.959 | 6.959 | 0.0 | 96.85 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 0.18 Comm | 0.052079 | 0.052079 | 0.052079 | 0.0 | 0.72 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.02 Other | | 0.1599 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 779566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779566 -9.9613181 -9.9613181 5.2966623 -1.4501287 0.13072403 17.209392 -9.9613181 0 779600 -9.9614381 -9.9614381 0.12660953 -0.2266385 0.53047502 0.07599206 -9.9614381 0 779700 -9.961446 -9.961446 0.032381092 0.052264423 0.02109456 0.023784294 -9.961446 0 779800 -9.961446 -9.961446 -0.019965605 -0.031186624 0.00067923358 -0.029389425 -9.961446 0 779900 -9.961446 -9.961446 0.0083546591 0.012979822 -8.4744823e-05 0.0121689 -9.961446 0 780000 -9.9614461 -9.9614461 0.0017495525 0.0020185456 0.00045163089 0.002778481 -9.9614461 0 780100 -9.9614461 -9.9614461 -0.00086981646 -0.00033472482 -0.0012496726 -0.001025052 -9.9614461 0 780107 -9.9614461 -9.9614461 -0.00092838799 -0.00092721888 -0.00098113486 -0.00087681024 -9.9614461 0 Loop time of 4.18416 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96131812616 -9.96144605424 -9.96144605424 Force two-norm initial, final = 0.0463452 4.25734e-06 Force max component initial, final = 0.0452904 2.58264e-06 Final line search alpha, max atom move = 1 2.58264e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0437 | 4.0437 | 4.0437 | 0.0 | 96.64 Neigh | 0.016132 | 0.016132 | 0.016132 | 0.0 | 0.39 Comm | 0.031011 | 0.031011 | 0.031011 | 0.0 | 0.74 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.02 Other | | 0.09251 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 780107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780107 -9.9596951 -9.9596951 3.7553539 -0.90380375 0.15583628 12.014029 -9.9596951 0 780200 -9.959758 -9.959758 -0.2909773 -0.21981749 0.1328933 -0.78600773 -9.959758 0 780300 -9.9597582 -9.9597582 -0.015986707 0.028647203 0.033173046 -0.10978037 -9.9597582 0 780400 -9.9597582 -9.9597582 -0.0050798587 -0.010350111 -0.0062366594 0.0013471944 -9.9597582 0 780471 -9.9597582 -9.9597582 -0.00018872466 0.00030112132 -0.00051128345 -0.00035601186 -9.9597582 0 Loop time of 2.85013 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95969507653 -9.95975822821 -9.95975822821 Force two-norm initial, final = 0.0323316 3.79965e-06 Force max component initial, final = 0.0316253 1.34609e-06 Final line search alpha, max atom move = 1 1.34609e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7568 | 2.7568 | 2.7568 | 0.0 | 96.73 Neigh | 0.0088131 | 0.0088131 | 0.0088131 | 0.0 | 0.31 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.74 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.02 Other | | 0.06296 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 780471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780471 -9.9587519 -9.9587519 2.1319378 -0.54585105 0.056053096 6.8856114 -9.9587519 0 780500 -9.9587718 -9.9587718 -0.052334108 0.17171765 -0.53791239 0.20919242 -9.9587718 0 780600 -9.9587732 -9.9587732 0.00091312286 -0.0018329446 -0.0015400326 0.0061123458 -9.9587732 0 780700 -9.9587733 -9.9587733 -0.0031498196 -0.0031975268 -0.0019070235 -0.0043449084 -9.9587733 0 780800 -9.9587733 -9.9587733 7.548956e-06 4.4810414e-05 1.6950599e-05 -3.9114145e-05 -9.9587733 0 780826 -9.9587733 -9.9587733 -1.9541919e-09 -5.0151618e-07 4.417933e-07 5.386031e-08 -9.9587733 0 Loop time of 2.69585 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 = -9.95875188573 -9.95877325363 -9.95877325363 Force two-norm initial, final = 0.0185412 2.31078e-08 Force max component initial, final = 0.0181286 4.77176e-09 Final line search alpha, max atom move = 0.5 2.38588e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6104 | 2.6104 | 2.6104 | 0.0 | 96.83 Neigh | 0.0058203 | 0.0058203 | 0.0058203 | 0.0 | 0.22 Comm | 0.01977 | 0.01977 | 0.01977 | 0.0 | 0.73 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.02 Other | | 0.05936 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 780826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780826 -9.9584773 -9.9584773 0.56756647 -0.24555472 -0.070066574 2.0183207 -9.9584773 0 780900 -9.9584792 -9.9584792 -0.021071485 0.025537379 -0.028056722 -0.060695112 -9.9584792 0 781000 -9.9584792 -9.9584792 -0.0049880349 -0.0066623045 -0.0015058407 -0.0067959596 -9.9584792 0 781100 -9.9584792 -9.9584792 -0.00053721649 -0.00048296836 -0.00038758993 -0.00074109117 -9.9584792 0 781127 -9.9584792 -9.9584792 -1.7878048e-05 3.4299686e-05 -1.7692465e-05 -7.0241365e-05 -9.9584792 0 Loop time of 2.30085 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95847733055 -9.9584792133 -9.9584792133 Force two-norm initial, final = 0.00546165 2.78725e-07 Force max component initial, final = 0.00531441 1.84951e-07 Final line search alpha, max atom move = 1 1.84951e-07 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2333 | 2.2333 | 2.2333 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 0.71 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.02 Other | | 0.0507 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 781127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781127 -9.9588677 -9.9588677 -0.88709632 0.17206794 -0.10951259 -2.7238443 -9.9588677 0 781200 -9.9588709 -9.9588709 -0.039751268 0.0090729186 -0.088884792 -0.039441929 -9.9588709 0 781300 -9.958871 -9.958871 0.0084460377 0.027051585 -0.0019137084 0.00020023675 -9.958871 0 781400 -9.958871 -9.958871 -0.0040964333 0.0113546 -0.0067277711 -0.016916129 -9.958871 0 781500 -9.958871 -9.958871 0.0038141603 -0.00027379038 0.0071549702 0.004561301 -9.958871 0 781600 -9.958871 -9.958871 0.00010022821 4.2918876e-06 0.00018506511 0.00011132762 -9.958871 0 781601 -9.958871 -9.958871 -6.7613426e-05 -9.7143802e-06 -0.00020205205 8.9261533e-06 -9.958871 0 Loop time of 3.72294 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95886768747 -9.95887104692 -9.95887104692 Force two-norm initial, final = 0.00732592 7.32336e-07 Force max component initial, final = 0.00717232 5.32016e-07 Final line search alpha, max atom move = 1 5.32016e-07 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6117 | 3.6117 | 3.6117 | 0.0 | 97.01 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.06 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 0.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.02 Other | | 0.08183 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 781601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781601 -9.9599213 -9.9599213 -2.1129046 0.81619426 -0.013524945 -7.1413831 -9.9599213 0 781700 -9.9599442 -9.9599442 -0.030794381 0.069791811 -0.27294518 0.11077023 -9.9599442 0 781800 -9.9599453 -9.9599453 -0.085773483 -0.0075282619 -0.26936342 0.019571238 -9.9599453 0 781900 -9.9599456 -9.9599456 -0.0071902969 0.085989953 -0.070491488 -0.037069355 -9.9599456 0 782000 -9.9599459 -9.9599459 -0.002047446 -0.0060640057 -0.00066787928 0.00058954692 -9.9599459 0 782100 -9.9599459 -9.9599459 -0.00026950927 -0.0026260392 0.00052572253 0.0012917888 -9.9599459 0 782194 -9.9599459 -9.9599459 -7.7752988e-06 -7.9774082e-05 1.600461e-05 4.0443575e-05 -9.9599459 0 Loop time of 4.45276 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 = -9.95992128146 -9.95994585957 -9.95994585957 Force two-norm initial, final = 0.0192987 2.42904e-07 Force max component initial, final = 0.0188036 2.10025e-07 Final line search alpha, max atom move = 1 2.10025e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.316 | 4.316 | 4.316 | 0.0 | 96.93 Neigh | 0.0057416 | 0.0057416 | 0.0057416 | 0.0 | 0.13 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 0.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.02 Other | | 0.09792 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782194 -9.9616578 -9.9616578 -3.7125869 0.8534956 -0.14643872 -11.844818 -9.9616578 0 782200 -9.9617027 -9.9617027 -1.2261335 -1.4178283 -0.61224818 -1.6483239 -9.9617027 0 782300 -9.9617247 -9.9617247 -0.013130837 -0.01590255 0.025949207 -0.049439169 -9.9617247 0 782400 -9.9617249 -9.9617249 0.00019615342 0.046488958 -0.021875641 -0.024024857 -9.9617249 0 782500 -9.961725 -9.961725 0.005055075 0.00051033766 0.0069562849 0.0076986024 -9.961725 0 782600 -9.961725 -9.961725 -0.010432559 -0.0085356799 -0.0058109305 -0.016951067 -9.961725 0 782700 -9.961725 -9.961725 0.0011088418 0.00059824678 0.0016300081 0.0010982707 -9.961725 0 782800 -9.961725 -9.961725 -0.00056941764 -0.00023460262 -0.00091328813 -0.00056036216 -9.961725 0 782900 -9.961725 -9.961725 2.1327953e-07 1.0424073e-06 5.7924698e-07 -9.8181568e-07 -9.961725 0 Loop time of 5.51511 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 = -9.96165776552 -9.96172498484 -9.96172498484 Force two-norm initial, final = 0.0318697 2.8375e-07 Force max component initial, final = 0.0311847 8.22363e-08 Final line search alpha, max atom move = 0.5 4.11182e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3461 | 5.3461 | 5.3461 | 0.0 | 96.94 Neigh | 0.0066907 | 0.0066907 | 0.0066907 | 0.0 | 0.12 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 0.72 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 782900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782900 -9.9641077 -9.9641077 -5.0875532 1.2181616 -0.17041576 -16.310405 -9.9641077 0 783000 -9.9642371 -9.9642371 0.18008332 0.16697785 0.095119285 0.27815283 -9.9642371 0 783100 -9.9642377 -9.9642377 0.13482737 0.24173749 0.040391026 0.12235358 -9.9642377 0 783200 -9.9642378 -9.9642378 0.012362882 -0.0042497375 0.036335343 0.0050030416 -9.9642378 0 783300 -9.9642378 -9.9642378 -0.0057635146 -0.0015836592 0.012186936 -0.027893821 -9.9642378 0 783400 -9.9642378 -9.9642378 -0.013712522 -0.020257829 -0.0082590225 -0.012620713 -9.9642378 0 783500 -9.9642378 -9.9642378 -1.0052086e-05 -0.00037227263 0.00014435536 0.00019776102 -9.9642378 0 783600 -9.9642378 -9.9642378 7.2434892e-06 2.7552796e-06 1.5736834e-05 3.2383546e-06 -9.9642378 0 783606 -9.9642378 -9.9642378 1.7080807e-08 2.3732573e-07 -1.4995891e-07 -3.6124394e-08 -9.9642378 0 Loop time of 5.45926 on 1 procs for 706 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 = -9.96410769438 -9.96423780237 -9.96423780237 Force two-norm initial, final = 0.0438914 1.89505e-08 Force max component initial, final = 0.0429337 3.72846e-09 Final line search alpha, max atom move = 0.5 1.86423e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2881 | 5.2881 | 5.2881 | 0.0 | 96.87 Neigh | 0.01063 | 0.01063 | 0.01063 | 0.0 | 0.19 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.02 Other | | 0.12 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783606 -9.9673035 -9.9673035 -6.435804 1.4910494 -0.085057111 -20.713404 -9.9673035 0 783700 -9.9675162 -9.9675162 -0.27422176 0.18385574 -0.4483561 -0.55816494 -9.9675162 0 783800 -9.9675173 -9.9675173 0.069876113 -0.023454543 0.083017883 0.150065 -9.9675173 0 783900 -9.9675176 -9.9675176 -0.10138219 -0.17482149 0.011898635 -0.14122372 -9.9675176 0 784000 -9.9675179 -9.9675179 0.052354731 0.067383974 0.062979282 0.026700938 -9.9675179 0 784100 -9.9675179 -9.9675179 0.00036799027 0.0022058723 -0.018761633 0.017659731 -9.9675179 0 784200 -9.9675179 -9.9675179 -0.014456292 -0.010996248 -0.011650974 -0.020721653 -9.9675179 0 784288 -9.9675179 -9.9675179 7.7604128e-05 9.0771299e-05 -1.3331529e-05 0.00015537261 -9.9675179 0 Loop time of 5.27341 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96730352401 -9.96751787931 -9.96751787931 Force two-norm initial, final = 0.0557258 5.08778e-07 Force max component initial, final = 0.0545098 4.0888e-07 Final line search alpha, max atom move = 1 4.0888e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1039 | 5.1039 | 5.1039 | 0.0 | 96.79 Neigh | 0.014008 | 0.014008 | 0.014008 | 0.0 | 0.27 Comm | 0.038316 | 0.038316 | 0.038316 | 0.0 | 0.73 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.02 Other | | 0.1162 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 784288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784288 -9.9712894 -9.9712894 -7.8933486 1.5879755 -0.23132187 -25.0367 -9.9712894 0 784300 -9.9715447 -9.9715447 -1.4652275 -2.4750322 -1.5476086 -0.37304159 -9.9715447 0 784400 -9.9716026 -9.9716026 -0.18668192 -0.4482249 -0.61340176 0.50158091 -9.9716026 0 784500 -9.971608 -9.971608 -0.073416791 -0.27728573 -0.20946613 0.26650148 -9.971608 0 784600 -9.971609 -9.971609 0.027892248 -0.090972612 -0.16055262 0.33520197 -9.971609 0 784700 -9.9716101 -9.9716101 -0.061766882 -0.079964528 -0.06709466 -0.038241458 -9.9716101 0 784800 -9.9716101 -9.9716101 -0.0023937171 0.022588265 -0.024445723 -0.0053236929 -9.9716101 0 784900 -9.9716101 -9.9716101 -0.00032055061 -0.0016405421 0.0016921638 -0.0010132735 -9.9716101 0 784994 -9.9716101 -9.9716101 -5.333933e-07 3.2269158e-07 -3.2597399e-07 -1.5968975e-06 -9.9716101 0 Loop time of 5.4696 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 = -9.97128937605 -9.97161011963 -9.97161011963 Force two-norm initial, final = 0.0673241 1.75609e-07 Force max component initial, final = 0.0658659 3.80729e-08 Final line search alpha, max atom move = 0.5 1.90364e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2822 | 5.2822 | 5.2822 | 0.0 | 96.57 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.48 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 0.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 784994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784994 -9.9761091 -9.9761091 -9.3883389 1.4480054 -0.25844702 -29.354575 -9.9761091 0 785000 -9.9764078 -9.9764078 -0.15626717 0.51896718 -1.3346889 0.34692021 -9.9764078 0 785100 -9.976558 -9.976558 0.039440496 0.041244322 0.045971346 0.031105819 -9.976558 0 785200 -9.9765587 -9.9765587 -0.015664561 0.061938512 0.009759582 -0.11869178 -9.9765587 0 785300 -9.9765588 -9.9765588 0.0011534623 -0.054413918 -0.00082118675 0.058695492 -9.9765588 0 785400 -9.9765588 -9.9765588 -0.020918646 -0.0026946312 -0.015509685 -0.044551622 -9.9765588 0 785500 -9.9765589 -9.9765589 -0.00063632081 -0.0008395712 -0.00097672583 -9.2665402e-05 -9.9765589 0 785600 -9.9765589 -9.9765589 -5.7387024e-06 2.0679608e-06 3.7835304e-07 -1.9662421e-05 -9.9765589 0 785700 -9.9765589 -9.9765589 -2.7034707e-06 -2.8885773e-06 -2.6417583e-06 -2.5800765e-06 -9.9765589 0 785710 -9.9765589 -9.9765589 2.5147474e-07 2.5403029e-07 2.5578533e-07 2.4460862e-07 -9.9765589 0 Loop time of 5.48472 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 = -9.97610909843 -9.97655885298 -9.97655885298 Force two-norm initial, final = 0.0788658 1.76958e-09 Force max component initial, final = 0.0771951 6.72377e-10 Final line search alpha, max atom move = 0.5 3.36188e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3088 | 5.3088 | 5.3088 | 0.0 | 96.79 Neigh | 0.014629 | 0.014629 | 0.014629 | 0.0 | 0.27 Comm | 0.040174 | 0.040174 | 0.040174 | 0.0 | 0.73 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.1201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 785710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785710 -9.9817971 -9.9817971 -10.735416 1.1764006 -0.036325146 -33.346325 -9.9817971 0 785800 -9.982383 -9.982383 -0.088360213 -0.65322586 -0.1740613 0.56220652 -9.982383 0 785900 -9.9823906 -9.9823906 -0.04993893 0.13382945 -0.10469977 -0.17894647 -9.9823906 0 786000 -9.9823914 -9.9823914 0.13480406 -0.0065730722 0.17701084 0.23397441 -9.9823914 0 786100 -9.9823922 -9.9823922 -0.024812451 -0.044054383 -0.026681565 -0.0037014053 -9.9823922 0 786200 -9.9823922 -9.9823922 -0.00016318133 5.9018148e-05 -0.00033378501 -0.00021477712 -9.9823922 0 786300 -9.9823922 -9.9823922 0.00011227986 -0.00013189368 0.0003372963 0.00013143696 -9.9823922 0 786400 -9.9823922 -9.9823922 2.7512992e-08 3.6391155e-07 -2.6819857e-07 -1.3174004e-08 -9.9823922 0 786430 -9.9823922 -9.9823922 -4.7907888e-07 -8.7532438e-07 -7.1964554e-07 1.5773327e-07 -9.9823922 0 Loop time of 5.64872 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 = -9.98179705993 -9.98239222998 -9.98239222998 Force two-norm initial, final = 0.0895398 3.62291e-09 Force max component initial, final = 0.087652 2.29947e-09 Final line search alpha, max atom move = 0.5 1.14973e-09 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.439 | 5.439 | 5.439 | 0.0 | 96.29 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.74 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 0.76 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.01 Other | | 0.1241 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 786430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786430 -9.9883562 -9.9883562 -12.072094 0.62852874 0.13915533 -36.983965 -9.9883562 0 786500 -9.9890813 -9.9890813 0.11902006 -1.0090788 0.58729827 0.77884069 -9.9890813 0 786600 -9.9891055 -9.9891055 0.058992195 -0.0095956651 0.061878166 0.12469409 -9.9891055 0 786700 -9.9891064 -9.9891064 -0.0038228652 -0.01993244 -0.01334525 0.021809094 -9.9891064 0 786800 -9.9891065 -9.9891065 -0.0070017167 -0.019977116 -0.015092957 0.014064922 -9.9891065 0 786900 -9.9891065 -9.9891065 0.00155786 0.0019268466 0.0024270268 0.00031970647 -9.9891065 0 787000 -9.9891065 -9.9891065 0.00012283972 0.0010711725 -0.0008769197 0.00017426639 -9.9891065 0 787100 -9.9891065 -9.9891065 -3.1635526e-06 -4.938057e-06 -2.8977921e-06 -1.6548086e-06 -9.9891065 0 787200 -9.9891065 -9.9891065 4.0182744e-07 7.4532195e-07 5.2913276e-06 -4.8311673e-06 -9.9891065 0 787273 -9.9891065 -9.9891065 -1.194727e-08 -7.0495647e-09 -8.1150594e-09 -2.0677186e-08 -9.9891065 0 Loop time of 6.50721 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98835618897 -9.9891065314 -9.9891065314 Force two-norm initial, final = 0.0992652 7.51453e-11 Force max component initial, final = 0.0971631 5.43238e-11 Final line search alpha, max atom move = 1 5.43238e-11 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2837 | 6.2837 | 6.2837 | 0.0 | 96.57 Neigh | 0.031095 | 0.031095 | 0.031095 | 0.0 | 0.48 Comm | 0.048317 | 0.048317 | 0.048317 | 0.0 | 0.74 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.02 Other | | 0.1428 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 787273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787273 -9.9957354 -9.9957354 -13.428572 -0.40154101 0.39987674 -40.284051 -9.9957354 0 787300 -9.9965246 -9.9965246 1.8854943 8.414218 -0.23807854 -2.5196566 -9.9965246 0 787400 -9.9966339 -9.9966339 -0.035318402 -0.49871021 0.20965244 0.18310256 -9.9966339 0 787500 -9.9966358 -9.9966358 -0.022274685 -0.0089537641 -0.012482812 -0.045387478 -9.9966358 0 787600 -9.9966358 -9.9966358 -0.0012070495 -0.012859965 -0.00065174187 0.0098905587 -9.9966358 0 787642 -9.9966358 -9.9966358 -0.00011972514 -0.00020613689 -0.00019056138 3.7522836e-05 -9.9966358 0 Loop time of 2.87731 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99573537541 -9.99663581019 -9.99663581019 Force two-norm initial, final = 0.108084 1.6273e-06 Force max component initial, final = 0.105772 5.40856e-07 Final line search alpha, max atom move = 1 5.40856e-07 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7592 | 2.7592 | 2.7592 | 0.0 | 95.90 Neigh | 0.03239 | 0.03239 | 0.03239 | 0.0 | 1.13 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Other | | 0.06287 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 787642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787642 -10.003768 -10.003768 -14.043878 -1.5185721 0.99503662 -41.6081 -10.003768 0 787700 -10.004721 -10.004721 -2.4874452 -1.9969656 -2.5940103 -2.8713596 -10.004721 0 787800 -10.004764 -10.004764 0.078000777 0.20857028 -0.054713751 0.0801458 -10.004764 0 787900 -10.004764 -10.004764 0.076788888 -4.2386409e-06 0.15227982 0.078091077 -10.004764 0 788000 -10.004764 -10.004764 0.026089389 0.032134418 0.031020527 0.015113223 -10.004764 0 788100 -10.004764 -10.004764 0.00082974799 -0.0042269547 0.010414264 -0.0036980654 -10.004764 0 788162 -10.004764 -10.004764 -0.00025948085 -0.0001099844 -0.00021329114 -0.000455167 -10.004764 0 Loop time of 4.11527 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0037683886 -10.0047644701 -10.0047644701 Force two-norm initial, final = 0.11178 1.68414e-06 Force max component initial, final = 0.109181 1.19446e-06 Final line search alpha, max atom move = 1 1.19446e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9292 | 3.9292 | 3.9292 | 0.0 | 95.48 Neigh | 0.062405 | 0.062405 | 0.062405 | 0.0 | 1.52 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 0.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.02 Other | | 0.08966 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 788162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788162 -10.012071 -10.012071 -14.259205 -3.2942226 1.8044622 -41.287854 -10.012071 0 788200 -10.012989 -10.012989 -1.2205559 0.90081986 -2.2798993 -2.2825882 -10.012989 0 788300 -10.01307 -10.01307 0.11984166 0.080828304 0.1287124 0.14998428 -10.01307 0 788400 -10.013071 -10.013071 -0.036897595 -0.0026424474 0.033889606 -0.14193994 -10.013071 0 788500 -10.013071 -10.013071 -0.028705791 -0.097011586 -0.0095055161 0.02039973 -10.013071 0 788600 -10.013072 -10.013072 0.0038334 0.088629621 -0.040039457 -0.037089964 -10.013072 0 788700 -10.013072 -10.013072 -0.00095765992 -0.0034729954 0.0046942787 -0.004094263 -10.013072 0 788800 -10.013072 -10.013072 0.0012720281 0.00057293943 0.0016642894 0.0015788556 -10.013072 0 788878 -10.013072 -10.013072 2.3398539e-06 3.2371382e-06 1.731218e-06 2.0512053e-06 -10.013072 0 Loop time of 5.63142 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 = -10.0120706526 -10.0130716655 -10.0130716655 Force two-norm initial, final = 0.11127 6.84239e-08 Force max component initial, final = 0.108274 1.79522e-08 Final line search alpha, max atom move = 0.5 8.97609e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4162 | 5.4162 | 5.4162 | 0.0 | 96.18 Neigh | 0.05017 | 0.05017 | 0.05017 | 0.0 | 0.89 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.76 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.1214 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 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 : 788878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788878 -10.020008 -10.020008 -13.216196 -5.2211567 3.3322598 -37.75969 -10.020008 0 788900 -10.020753 -10.020753 -0.23444925 0.048567718 -3.0356583 2.2837428 -10.020753 0 789000 -10.020841 -10.020841 1.8017048 2.4763016 1.5480405 1.3807723 -10.020841 0 789100 -10.02086 -10.02086 -0.026642341 0.071687185 -0.061726462 -0.089887745 -10.02086 0 789200 -10.02086 -10.02086 -0.006760919 -0.016336301 0.0035519378 -0.0074983933 -10.02086 0 789300 -10.020861 -10.020861 0.0097051794 0.018587964 -0.0023921154 0.01291969 -10.020861 0 789400 -10.020861 -10.020861 0.00059580782 0.011090058 -0.0053792552 -0.0039233794 -10.020861 0 789500 -10.020861 -10.020861 0.0023118929 0.0029162339 0.011326973 -0.0073075281 -10.020861 0 789600 -10.020861 -10.020861 0.015333587 0.01754286 0.015654924 0.012802978 -10.020861 0 789700 -10.020861 -10.020861 0.00078165618 0.00011121028 -2.2990104e-05 0.0022567484 -10.020861 0 789800 -10.020861 -10.020861 -0.00023708449 -0.00060133169 -0.00064332634 0.00053340458 -10.020861 0 789846 -10.020861 -10.020861 -3.2497334e-05 -3.3190625e-05 -3.4481278e-05 -2.9820099e-05 -10.020861 0 Loop time of 7.40525 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0200082171 -10.0208605359 -10.0208605359 Force two-norm initial, final = 0.102695 1.49444e-07 Force max component initial, final = 0.0989603 9.0316e-08 Final line search alpha, max atom move = 1 9.0316e-08 Iterations, force evaluations = 968 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1415 | 7.1415 | 7.1415 | 0.0 | 96.44 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.59 Comm | 0.055241 | 0.055241 | 0.055241 | 0.0 | 0.75 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.163 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 789846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789846 -10.02663 -10.02663 -10.975208 -7.4056895 5.0706182 -30.590553 -10.02663 0 789900 -10.027165 -10.027165 4.4780896 5.8930157 3.123937 4.4173159 -10.027165 0 790000 -10.027187 -10.027187 -0.23231776 -0.62190521 -0.11353692 0.038488844 -10.027187 0 790100 -10.027189 -10.027189 0.011482121 0.053615218 -0.019643635 0.00047478006 -10.027189 0 790200 -10.027189 -10.027189 0.0038960153 0.002991826 0.0035622625 0.0051339574 -10.027189 0 790300 -10.027189 -10.027189 -0.00041444472 0.0063977866 0.00083851801 -0.0084796388 -10.027189 0 790400 -10.027189 -10.027189 0.00053914377 -0.00012989073 -4.9440133e-05 0.0017967622 -10.027189 0 790495 -10.027189 -10.027189 -9.3401926e-06 -1.4708774e-05 -1.8846136e-05 5.5343312e-06 -10.027189 0 Loop time of 4.94843 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 = -10.0266297371 -10.0271894093 -10.0271894093 Force two-norm initial, final = 0.0854598 8.36997e-08 Force max component initial, final = 0.0801287 4.93384e-08 Final line search alpha, max atom move = 1 4.93384e-08 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7732 | 4.7732 | 4.7732 | 0.0 | 96.46 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 0.59 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 0.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.1082 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 790495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790495 -10.030951 -10.030951 -6.9937924 -9.1324727 7.4185708 -19.267475 -10.030951 0 790500 -10.031086 -10.031086 -6.2319208 -18.133228 5.7139341 -6.2764684 -10.031086 0 790600 -10.031164 -10.031164 -0.59980234 -0.28615869 -0.32087781 -1.1923705 -10.031164 0 790700 -10.031172 -10.031172 -0.32011914 0.20708114 -0.20253143 -0.96490713 -10.031172 0 790800 -10.031174 -10.031174 0.0036554765 0.10101661 0.056831732 -0.14688191 -10.031174 0 790900 -10.031174 -10.031174 -0.020012014 -0.02927651 0.05335657 -0.084116101 -10.031174 0 791000 -10.031174 -10.031174 -0.002809631 0.0039252618 -0.00070946872 -0.011644686 -10.031174 0 791100 -10.031174 -10.031174 -0.00047858989 -0.0018842737 0.003317621 -0.002869117 -10.031174 0 791200 -10.031174 -10.031174 -7.6921151e-05 -7.6905059e-05 -4.0913148e-05 -0.00011294525 -10.031174 0 791300 -10.031174 -10.031174 -0.0012833863 -0.0010737248 -0.001258982 -0.001517452 -10.031174 0 791400 -10.031174 -10.031174 1.3964319e-05 2.8936799e-05 2.2209425e-05 -9.2532657e-06 -10.031174 0 791500 -10.031174 -10.031174 -3.7591525e-08 -1.1713712e-07 -1.3076894e-07 1.3513149e-07 -10.031174 0 791600 -10.031174 -10.031174 -2.6185249e-08 -4.8701512e-09 -6.1604393e-08 -1.2081203e-08 -10.031174 0 791700 -10.031174 -10.031174 -1.3703277e-09 -5.9016118e-09 2.2031232e-09 -4.1249467e-10 -10.031174 0 Loop time of 9.24791 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0309506427 -10.0311741585 -10.0311741585 Force two-norm initial, final = 0.0602549 1.6655e-11 Force max component initial, final = 0.050448 1.54502e-11 Final line search alpha, max atom move = 1 1.54502e-11 Iterations, force evaluations = 1205 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9442 | 8.9442 | 8.9442 | 0.0 | 96.72 Neigh | 0.031612 | 0.031612 | 0.031612 | 0.0 | 0.34 Comm | 0.067533 | 0.067533 | 0.067533 | 0.0 | 0.73 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.02 Other | | 0.2028 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791700 -10.032403 -10.032403 -2.4729479 -10.435723 9.5101834 -6.4933046 -10.032403 0 791800 -10.03243 -10.03243 0.24439445 0.09867257 0.36722497 0.26728581 -10.03243 0 791900 -10.032431 -10.032431 -0.027588611 -0.18024311 0.060976964 0.036500317 -10.032431 0 792000 -10.032431 -10.032431 -0.11903384 -0.10546113 -0.1490494 -0.10259098 -10.032431 0 792100 -10.032432 -10.032432 -0.057943783 -0.043635085 0.01134751 -0.14154377 -10.032432 0 792200 -10.032432 -10.032432 0.0031800003 0.0046240082 -0.00039851235 0.0053145051 -10.032432 0 792300 -10.032432 -10.032432 0.0014292522 0.00037662955 0.0019692479 0.001941879 -10.032432 0 792400 -10.032432 -10.032432 6.1997543e-05 1.9059908e-05 8.4260556e-05 8.2672165e-05 -10.032432 0 792406 -10.032432 -10.032432 -8.1646669e-09 -8.5560624e-08 1.3934466e-07 -7.8278041e-08 -10.032432 0 Loop time of 5.54194 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 = -10.0324030173 -10.0324315611 -10.0324315611 Force two-norm initial, final = 0.0408531 3.32455e-08 Force max component initial, final = 0.0273168 6.63469e-09 Final line search alpha, max atom move = 0.5 3.31735e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3733 | 5.3733 | 5.3733 | 0.0 | 96.96 Neigh | 0.006485 | 0.006485 | 0.006485 | 0.0 | 0.12 Comm | 0.039595 | 0.039595 | 0.039595 | 0.0 | 0.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.1216 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792406 -10.031255 -10.031255 2.1825507 -9.9295744 10.426088 6.0511386 -10.031255 0 792500 -10.031281 -10.031281 -0.088291932 -0.1667688 -0.0029830761 -0.095123922 -10.031281 0 792600 -10.031281 -10.031281 -0.034788516 -0.0022206318 -0.01625461 -0.085890306 -10.031281 0 792700 -10.031281 -10.031281 -0.070889402 -0.04902249 -0.090331373 -0.073314342 -10.031281 0 792800 -10.031281 -10.031281 -0.02722442 -0.072432907 -0.0067359706 -0.0025043826 -10.031281 0 792900 -10.031281 -10.031281 -0.0032588586 0.0016484877 -0.01097562 -0.0004494435 -10.031281 0 793000 -10.031281 -10.031281 -0.0009995519 0.00084720181 -0.0013960762 -0.0024497813 -10.031281 0 793100 -10.031281 -10.031281 -0.00053180699 -0.0013023075 0.00039402303 -0.00068713653 -10.031281 0 793200 -10.031281 -10.031281 4.6132762e-05 3.8960303e-05 -2.5825394e-05 0.00012526338 -10.031281 0 793246 -10.031281 -10.031281 0.00010656514 0.00012633074 0.00015826824 3.5096456e-05 -10.031281 0 Loop time of 6.56367 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 = -10.0312548686 -10.0312812117 -10.0312812117 Force two-norm initial, final = 0.0410434 5.5589e-07 Force max component initial, final = 0.0272893 4.14183e-07 Final line search alpha, max atom move = 1 4.14183e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3667 | 6.3667 | 6.3667 | 0.0 | 97.00 Neigh | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 0.08 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 0.71 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.02 Other | | 0.1442 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793246 -10.028414 -10.028414 5.6542376 -8.6151601 10.521285 15.056588 -10.028414 0 793300 -10.02853 -10.02853 -0.039416726 0.022771579 -0.19094445 0.049922691 -10.02853 0 793400 -10.028532 -10.028532 -0.055391622 -0.11528566 -0.07857072 0.027681513 -10.028532 0 793500 -10.028532 -10.028532 -0.004429118 0.0020455098 0.0022181313 -0.017550995 -10.028532 0 793600 -10.028532 -10.028532 -2.5262468e-05 -1.0285843e-05 -3.2045375e-05 -3.3456185e-05 -10.028532 0 793700 -10.028532 -10.028532 0.00066972621 0.0012588837 0.0010606468 -0.00031035195 -10.028532 0 793762 -10.028532 -10.028532 0.00019154802 0.00020608677 0.00020095881 0.00016759846 -10.028532 0 Loop time of 4.04997 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0284142775 -10.0285323635 -10.0285323635 Force two-norm initial, final = 0.0538453 8.89935e-07 Force max component initial, final = 0.039412 5.39675e-07 Final line search alpha, max atom move = 1 5.39675e-07 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9221 | 3.9221 | 3.9221 | 0.0 | 96.84 Neigh | 0.0093601 | 0.0093601 | 0.0093601 | 0.0 | 0.23 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 0.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.02 Other | | 0.0887 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793762 -10.024876 -10.024876 7.0779061 -7.6582511 9.8649086 19.027061 -10.024876 0 793800 -10.025049 -10.025049 0.36169538 1.4173854 -0.54421244 0.21191313 -10.025049 0 793900 -10.025059 -10.025059 0.12418112 0.12125703 0.18214597 0.069140369 -10.025059 0 794000 -10.025059 -10.025059 -0.03071983 -0.074604315 -0.065185453 0.047630277 -10.025059 0 794100 -10.025059 -10.025059 0.0055280607 0.013577455 -0.011469314 0.014476041 -10.025059 0 794200 -10.025059 -10.025059 0.0029569976 0.0061163856 0.0082589529 -0.0055043457 -10.025059 0 794300 -10.025059 -10.025059 -0.00070814774 -0.00039027011 -0.00018693244 -0.0015472407 -10.025059 0 794309 -10.025059 -10.025059 -4.6077891e-06 -4.8024524e-05 -7.4813464e-05 0.00010901462 -10.025059 0 Loop time of 4.282 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0248762606 -10.0250592796 -10.0250592796 Force two-norm initial, final = 0.0606496 5.27052e-07 Force max component initial, final = 0.049814 2.8539e-07 Final line search alpha, max atom move = 1 2.8539e-07 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1476 | 4.1476 | 4.1476 | 0.0 | 96.86 Neigh | 0.0087962 | 0.0087962 | 0.0087962 | 0.0 | 0.21 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.02 Other | | 0.09392 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794309 -10.021354 -10.021354 7.2397882 -6.1572297 8.6147408 19.261853 -10.021354 0 794400 -10.021541 -10.021541 -1.2633274 -0.55717954 -0.14406447 -3.0887382 -10.021541 0 794500 -10.021542 -10.021542 0.01298741 0.025767067 -0.02635499 0.039550153 -10.021542 0 794600 -10.021542 -10.021542 0.00018495689 -0.0006754902 -0.00019713118 0.0014274921 -10.021542 0 794664 -10.021542 -10.021542 -2.5542987e-07 8.2355879e-07 -1.0780731e-06 -5.1177525e-07 -10.021542 0 Loop time of 2.79003 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 = -10.0213542246 -10.021541908 -10.021541908 Force two-norm initial, final = 0.0586948 8.5271e-08 Force max component initial, final = 0.0504402 1.89905e-08 Final line search alpha, max atom move = 0.5 9.49525e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6968 | 2.6968 | 2.6968 | 0.0 | 96.66 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 0.43 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 0.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.0603 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794664 -10.018271 -10.018271 6.3322604 -4.8411192 6.7892963 17.048604 -10.018271 0 794700 -10.018406 -10.018406 0.46575617 0.32845675 0.44662621 0.62218554 -10.018406 0 794800 -10.018417 -10.018417 -0.31787926 -0.40186479 -0.01883322 -0.53293976 -10.018417 0 794900 -10.018417 -10.018417 -0.030188673 8.146158e-06 -0.014794025 -0.075780141 -10.018417 0 795000 -10.018417 -10.018417 -0.0091073766 0.027271243 -0.021517998 -0.033075375 -10.018417 0 795100 -10.018417 -10.018417 -0.028229009 -0.040483324 -0.041610394 -0.0025933088 -10.018417 0 795200 -10.018417 -10.018417 -0.00025286457 -0.0012199343 0.00064013422 -0.00017879367 -10.018417 0 795300 -10.018417 -10.018417 2.8318539e-05 0.00046035013 0.00028319446 -0.00065858898 -10.018417 0 795384 -10.018417 -10.018417 -1.4926533e-07 -4.5036573e-07 3.2696454e-07 -3.2439481e-07 -10.018417 0 Loop time of 5.60794 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182708396 -10.018417029 -10.018417029 Force two-norm initial, final = 0.0507361 2.60762e-08 Force max component initial, final = 0.0446553 6.24117e-09 Final line search alpha, max atom move = 0.5 3.12059e-09 Iterations, force evaluations = 720 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.433 | 5.433 | 5.433 | 0.0 | 96.88 Neigh | 0.010948 | 0.010948 | 0.010948 | 0.0 | 0.20 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 0.71 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.1228 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795384 -10.015859 -10.015859 5.2256353 -3.3061253 5.2896237 13.693408 -10.015859 0 795400 -10.015937 -10.015937 -0.72989784 -0.54265683 -0.44904524 -1.1979914 -10.015937 0 795500 -10.015949 -10.015949 -0.13927172 0.095632907 -0.14097481 -0.37247327 -10.015949 0 795600 -10.01595 -10.01595 -0.059552404 -0.085759759 -0.081186449 -0.011711005 -10.01595 0 795700 -10.015951 -10.015951 -0.019474688 -0.02927923 0.0073066755 -0.03645151 -10.015951 0 795800 -10.015951 -10.015951 0.0086282435 0.031595462 -0.013439924 0.0077291926 -10.015951 0 795900 -10.015951 -10.015951 0.00077310673 0.0033754835 -0.0056885551 0.0046323917 -10.015951 0 796000 -10.015951 -10.015951 -0.0023366174 -0.0019447983 -0.003023846 -0.0020412078 -10.015951 0 796100 -10.015951 -10.015951 -0.0029418807 -0.00065399586 -0.0018864978 -0.0062851485 -10.015951 0 796200 -10.015951 -10.015951 -0.00039244113 -0.00036972959 -0.00084604138 3.8447596e-05 -10.015951 0 796300 -10.015951 -10.015951 6.7355339e-07 -5.6627548e-07 7.028107e-08 2.5166546e-06 -10.015951 0 796400 -10.015951 -10.015951 8.5826175e-08 1.2682181e-07 1.289372e-07 1.7195141e-09 -10.015951 0 796461 -10.015951 -10.015951 3.89212e-10 4.7855592e-10 7.8354199e-10 -9.4461919e-11 -10.015951 0 Loop time of 8.32723 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 = -10.0158587252 -10.0159514109 -10.0159514109 Force two-norm initial, final = 0.040225 4.06817e-12 Force max component initial, final = 0.0358747 2.05306e-12 Final line search alpha, max atom move = 0.5 1.02653e-12 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0763 | 8.0763 | 8.0763 | 0.0 | 96.99 Neigh | 0.0068569 | 0.0068569 | 0.0068569 | 0.0 | 0.08 Comm | 0.059369 | 0.059369 | 0.059369 | 0.0 | 0.71 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.02 Other | | 0.1831 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796461 -10.014239 -10.014239 3.4401104 -2.0912455 3.261231 9.1503456 -10.014239 0 796500 -10.01428 -10.01428 0.013447764 -0.11093887 -0.19354998 0.34483214 -10.01428 0 796600 -10.014281 -10.014281 -0.10388098 -0.1655374 0.0044985193 -0.15060407 -10.014281 0 796700 -10.014281 -10.014281 -0.0066809962 -0.0021937419 -0.0003464661 -0.01750278 -10.014281 0 796800 -10.014281 -10.014281 -0.010519427 0.017339336 -0.026890898 -0.02200672 -10.014281 0 796900 -10.014281 -10.014281 -0.004407117 -0.010084641 -0.0062334169 0.0030967068 -10.014281 0 797000 -10.014281 -10.014281 0.0046028272 0.0065332154 -0.0047340958 0.012009362 -10.014281 0 797100 -10.014281 -10.014281 0.00031533134 0.00031412481 0.00054861305 8.3256165e-05 -10.014281 0 797130 -10.014281 -10.014281 0.00027035745 0.0005149144 0.00026865951 2.7498443e-05 -10.014281 0 Loop time of 5.1568 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 = -10.014239089 -10.014281419 -10.014281419 Force two-norm initial, final = 0.026587 1.5502e-06 Force max component initial, final = 0.0239768 1.34945e-06 Final line search alpha, max atom move = 1 1.34945e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9964 | 4.9964 | 4.9964 | 0.0 | 96.89 Neigh | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 0.18 Comm | 0.037164 | 0.037164 | 0.037164 | 0.0 | 0.72 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.02 Other | | 0.1133 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797130 -10.013463 -10.013463 1.5658186 -1.2237137 1.5316689 4.3895006 -10.013463 0 797200 -10.013473 -10.013473 -0.080433919 0.17896848 -0.30006125 -0.12020899 -10.013473 0 797300 -10.013473 -10.013473 -0.018967643 0.0084524609 -0.031390193 -0.033965198 -10.013473 0 797400 -10.013473 -10.013473 -0.0032246044 0.00089072343 0.0040097333 -0.01457427 -10.013473 0 797494 -10.013473 -10.013473 0.00010720387 0.00022602924 3.8553101e-05 5.7029273e-05 -10.013473 0 Loop time of 2.80124 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 = -10.0134632423 -10.0134731872 -10.0134731872 Force two-norm initial, final = 0.0128616 1.00967e-06 Force max component initial, final = 0.0115033 5.92386e-07 Final line search alpha, max atom move = 1 5.92386e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7144 | 2.7144 | 2.7144 | 0.0 | 96.90 Neigh | 0.0043898 | 0.0043898 | 0.0043898 | 0.0 | 0.16 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 0.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.01 Other | | 0.06174 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 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 : 797494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797494 -10.013554 -10.013554 -0.20336907 -0.030805679 -0.15584418 -0.42345735 -10.013554 0 797500 -10.013554 -10.013554 -0.0071122817 -0.013025846 -0.0098225196 0.0015115201 -10.013554 0 797600 -10.013554 -10.013554 0.0030036736 0.0058413419 -0.00089841702 0.0040680958 -10.013554 0 797700 -10.013554 -10.013554 0.0038359838 0.011437103 0.0035014197 -0.0034305712 -10.013554 0 797800 -10.013554 -10.013554 0.0019221882 0.00127998 0.00039042005 0.0040961646 -10.013554 0 797900 -10.013554 -10.013554 0.0020586616 -0.0015601573 -0.0003138549 0.008049997 -10.013554 0 798000 -10.013554 -10.013554 -1.9513846e-06 -3.4798963e-07 -6.2611338e-05 5.7105174e-05 -10.013554 0 798049 -10.013554 -10.013554 -3.8539374e-05 -1.7047614e-05 -5.0894896e-05 -4.7675611e-05 -10.013554 0 Loop time of 4.26851 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0135539351 -10.0135540122 -10.0135540122 Force two-norm initial, final = 0.00120428 2.05311e-07 Force max component initial, final = 0.00110979 1.33384e-07 Final line search alpha, max atom move = 1 1.33384e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1432 | 4.1432 | 4.1432 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030396 | 0.030396 | 0.030396 | 0.0 | 0.71 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.02 Other | | 0.09413 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 798049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798049 -10.014509 -10.014509 -1.862103 1.2590214 -1.7731102 -5.0722202 -10.014509 0 798100 -10.014522 -10.014522 0.0036705338 -0.03221229 0.0042904431 0.038933448 -10.014522 0 798200 -10.014522 -10.014522 -0.056696587 -0.093028882 -0.05240583 -0.024655049 -10.014522 0 798300 -10.014522 -10.014522 -0.0051927686 0.0020459254 -0.0069954221 -0.010628809 -10.014522 0 798400 -10.014522 -10.014522 -0.00033139744 -0.0003940049 -0.00036790556 -0.00023228187 -10.014522 0 798500 -10.014522 -10.014522 -0.00012480941 -9.149252e-05 8.3696047e-05 -0.00036663177 -10.014522 0 798600 -10.014522 -10.014522 -5.2489142e-06 -5.263866e-06 -2.6680844e-06 -7.8147923e-06 -10.014522 0 798700 -10.014522 -10.014522 -7.936984e-07 -4.2974286e-06 -1.4050864e-07 2.056842e-06 -10.014522 0 798755 -10.014522 -10.014522 4.5106194e-10 1.352118e-09 -7.131009e-10 7.1416868e-10 -10.014522 0 Loop time of 5.45128 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 = -10.0145090228 -10.0145223834 -10.0145223834 Force two-norm initial, final = 0.0147576 1.33871e-10 Force max component initial, final = 0.0132931 2.89927e-11 Final line search alpha, max atom move = 0.5 1.44964e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2898 | 5.2898 | 5.2898 | 0.0 | 97.04 Neigh | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.04 Comm | 0.038617 | 0.038617 | 0.038617 | 0.0 | 0.71 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.1198 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 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 : 798755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798755 -10.016306 -10.016306 -3.5114583 2.3341426 -3.3741032 -9.4944145 -10.016306 0 798800 -10.016352 -10.016352 0.0076806269 -0.0091455085 -0.025459179 0.057646568 -10.016352 0 798900 -10.016354 -10.016354 0.1020609 0.11831569 0.13492086 0.05294616 -10.016354 0 799000 -10.016354 -10.016354 -0.0068467822 0.0060586353 -0.0015110637 -0.025087918 -10.016354 0 799100 -10.016354 -10.016354 -0.0012918005 -0.013708021 -0.0075205242 0.017353144 -10.016354 0 799197 -10.016354 -10.016354 4.5943837e-05 9.4503909e-05 0.00022229871 -0.00017897111 -10.016354 0 Loop time of 3.35244 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0163062194 -10.0163537296 -10.0163537296 Force two-norm initial, final = 0.0276558 1.05756e-06 Force max component initial, final = 0.024881 5.8249e-07 Final line search alpha, max atom move = 0.5 2.91245e-07 Iterations, force evaluations = 442 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2452 | 3.2452 | 3.2452 | 0.0 | 96.80 Neigh | 0.008734 | 0.008734 | 0.008734 | 0.0 | 0.26 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 0.73 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.02 Other | | 0.07331 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 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 : 799197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799197 -10.01887 -10.01887 -4.8949249 3.4196198 -4.8876453 -13.216749 -10.01887 0 799200 -10.018877 -10.018877 1.6779925 -4.3115124 3.9391801 5.4063099 -10.018877 0 799300 -10.018965 -10.018965 0.026024409 0.03977042 0.027384791 0.010918015 -10.018965 0 799400 -10.018965 -10.018965 0.0088097624 0.0088913775 0.01154742 0.0059904895 -10.018965 0 799500 -10.018965 -10.018965 0.0087948437 0.0067312851 0.0054452258 0.01420802 -10.018965 0 799600 -10.018965 -10.018965 -5.1434348e-05 0.00010583787 2.4846665e-05 -0.00028498758 -10.018965 0 799700 -10.018965 -10.018965 0.0002315788 8.3051318e-05 2.7995842e-05 0.00058368924 -10.018965 0 799800 -10.018965 -10.018965 -1.6604421e-05 -1.1557342e-05 -1.4117741e-05 -2.4138181e-05 -10.018965 0 799900 -10.018965 -10.018965 -1.0745573e-07 -1.4105035e-07 2.1407241e-06 -2.3220409e-06 -10.018965 0 799903 -10.018965 -10.018965 -2.4260795e-10 2.1506805e-08 -1.2685825e-08 -9.5488044e-09 -10.018965 0 Loop time of 5.5152 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 = -10.0188696733 -10.0189650517 -10.0189650517 Force two-norm initial, final = 0.0387786 1.58687e-09 Force max component initial, final = 0.0346312 3.12329e-10 Final line search alpha, max atom move = 0.5 1.56165e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3413 | 5.3413 | 5.3413 | 0.0 | 96.85 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 0.22 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.02 Other | | 0.1207 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 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 : 799903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799903 -10.022056 -10.022056 -6.0784476 4.4983445 -6.4595141 -16.274173 -10.022056 0 800000 -10.022201 -10.022201 0.20073505 0.35610816 -0.10277935 0.34887634 -10.022201 0 800100 -10.022202 -10.022202 0.014386044 0.018503057 -0.014634443 0.039289519 -10.022202 0 800200 -10.022202 -10.022202 0.0053894281 -0.010845522 0.019717367 0.0072964392 -10.022202 0 800300 -10.022202 -10.022202 0.021352666 0.0085733573 0.037719134 0.017765507 -10.022202 0 800400 -10.022202 -10.022202 0.00012553195 -0.00032292137 -0.0024250774 0.0031245946 -10.022202 0 800500 -10.022202 -10.022202 -0.0002195756 4.4628728e-05 -0.00014379185 -0.00055956369 -10.022202 0 800600 -10.022202 -10.022202 0.00022026002 0.00023653737 0.00038135079 4.2891891e-05 -10.022202 0 800700 -10.022202 -10.022202 5.5538639e-06 9.2883233e-06 1.2452134e-06 6.1280549e-06 -10.022202 0 800774 -10.022202 -10.022202 4.7306886e-06 3.4145782e-06 5.2752576e-06 5.50223e-06 -10.022202 0 Loop time of 6.7067 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 = -10.0220560916 -10.0222022176 -10.0222022176 Force two-norm initial, final = 0.0483103 2.18895e-08 Force max component initial, final = 0.0426347 1.44152e-08 Final line search alpha, max atom move = 1 1.44152e-08 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.492 | 6.492 | 6.492 | 0.0 | 96.80 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.25 Comm | 0.048858 | 0.048858 | 0.048858 | 0.0 | 0.73 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.02 Other | | 0.1476 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800774 -10.025605 -10.025605 -6.5329958 5.860712 -7.8362969 -17.623403 -10.025605 0 800800 -10.025763 -10.025763 -1.2245493 -3.2655552 -1.8447942 1.4367015 -10.025763 0 800900 -10.025781 -10.025781 -0.24504554 -0.13704197 -0.4796294 -0.11846526 -10.025781 0 801000 -10.025782 -10.025782 -0.038486838 -0.12114077 -0.00019617515 0.0058764294 -10.025782 0 801100 -10.025782 -10.025782 0.043256985 0.10022048 0.026350518 0.0031999568 -10.025782 0 801200 -10.025782 -10.025782 7.3260298e-05 0.0013615552 -9.5798932e-05 -0.0010459754 -10.025782 0 801263 -10.025782 -10.025782 -0.00011281537 -0.00024608228 5.2715594e-05 -0.00014507943 -10.025782 0 Loop time of 3.80337 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 = -10.0256050112 -10.0257822164 -10.0257822164 Force two-norm initial, final = 0.0538265 8.14544e-07 Force max component initial, final = 0.0461592 6.44288e-07 Final line search alpha, max atom move = 1 6.44288e-07 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6721 | 3.6721 | 3.6721 | 0.0 | 96.55 Neigh | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.51 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.74 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.01 Other | | 0.08306 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801263 -10.02906 -10.02906 -6.2682004 7.0609746 -9.0156826 -16.849893 -10.02906 0 801300 -10.029215 -10.029215 -0.5317334 1.8698644 -2.2619887 -1.2030759 -10.029215 0 801400 -10.029226 -10.029226 0.00041613357 0.013646215 -0.0018968254 -0.010500989 -10.029226 0 801500 -10.029226 -10.029226 -0.0026002305 -0.0040298415 -0.0047553401 0.00098449006 -10.029226 0 801600 -10.029226 -10.029226 0.0002298261 0.00095968555 0.00072677436 -0.00099698162 -10.029226 0 801700 -10.029226 -10.029226 3.0100208e-05 4.0988266e-05 7.7967682e-05 -2.8655325e-05 -10.029226 0 801727 -10.029226 -10.029226 8.781563e-05 5.6072253e-05 0.00020551586 1.8587773e-06 -10.029226 0 Loop time of 3.57828 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.029059645 -10.0292260996 -10.0292260996 Force two-norm initial, final = 0.0542945 5.72771e-07 Force max component initial, final = 0.0441226 5.38112e-07 Final line search alpha, max atom move = 1 5.38112e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4606 | 3.4606 | 3.4606 | 0.0 | 96.71 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 0.35 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.01 Other | | 0.07838 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 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 : 801727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801727 -10.031721 -10.031721 -4.8199564 8.505801 -9.9078146 -13.057856 -10.031721 0 801800 -10.031819 -10.031819 0.21668623 0.26331322 0.13717208 0.24957338 -10.031819 0 801900 -10.031819 -10.031819 0.10244177 0.10090232 0.11495745 0.091465538 -10.031819 0 802000 -10.031819 -10.031819 0.071758072 0.032085644 0.052285482 0.13090309 -10.031819 0 802100 -10.03182 -10.03182 -0.0064036634 -0.18860544 0.14049871 0.028895738 -10.03182 0 802200 -10.03182 -10.03182 0.0013664213 0.0050719451 0.0010904383 -0.0020631196 -10.03182 0 802300 -10.03182 -10.03182 -0.00017124439 0.0037077022 -0.0010575388 -0.0031638965 -10.03182 0 802400 -10.03182 -10.03182 -0.000447692 -9.7155108e-05 -0.0005424394 -0.00070348149 -10.03182 0 802443 -10.03182 -10.03182 5.8376708e-08 4.5945084e-06 2.6607276e-06 -7.0801059e-06 -10.03182 0 Loop time of 5.54224 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 = -10.0317208661 -10.0318198097 -10.0318198097 Force two-norm initial, final = 0.0489544 1.82395e-07 Force max component initial, final = 0.0341852 3.43719e-08 Final line search alpha, max atom move = 0.5 1.71859e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3701 | 5.3701 | 5.3701 | 0.0 | 96.89 Neigh | 0.0087786 | 0.0087786 | 0.0087786 | 0.0 | 0.16 Comm | 0.040112 | 0.040112 | 0.040112 | 0.0 | 0.72 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.1222 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 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 : 802443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802443 -10.032651 -10.032651 -1.5263449 9.7683786 -10.056735 -4.2906786 -10.032651 0 802500 -10.032667 -10.032667 0.10293463 -0.2302002 0.16754607 0.37145803 -10.032667 0 802600 -10.032667 -10.032667 -0.054302103 -0.015169929 -0.089005026 -0.058731355 -10.032667 0 802700 -10.032667 -10.032667 -0.0077083264 -0.0056474763 -0.0046336003 -0.012843902 -10.032667 0 802800 -10.032667 -10.032667 0.00084453783 0.0010706191 0.00095110133 0.00051189305 -10.032667 0 802900 -10.032667 -10.032667 -0.00031293541 -0.00048162011 -0.0002688075 -0.00018837863 -10.032667 0 803000 -10.032667 -10.032667 5.0829512e-07 8.3793352e-07 5.2230215e-07 1.6464968e-07 -10.032667 0 803100 -10.032667 -10.032667 -5.6096148e-09 -1.1015595e-08 -1.7754387e-08 1.1941138e-08 -10.032667 0 803104 -10.032667 -10.032667 9.0006885e-09 9.3577991e-10 1.1230554e-08 1.4835732e-08 -10.032667 0 Loop time of 5.15025 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 = -10.032650557 -10.0326674966 -10.0326674966 Force two-norm initial, final = 0.0384662 4.90951e-11 Force max component initial, final = 0.026324 3.88341e-11 Final line search alpha, max atom move = 1 3.88341e-11 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9934 | 4.9934 | 4.9934 | 0.0 | 96.96 Neigh | 0.0043373 | 0.0043373 | 0.0043373 | 0.0 | 0.08 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.72 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.02 Other | | 0.1143 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803104 -10.030953 -10.030953 3.3615669 10.50628 -9.3144596 8.8928803 -10.030953 0 803200 -10.030999 -10.030999 0.17856898 0.23807963 0.11498884 0.18263846 -10.030999 0 803300 -10.030999 -10.030999 -0.011509023 -0.027836118 -0.062311211 0.055620261 -10.030999 0 803400 -10.030999 -10.030999 0.0028556664 -0.0026203 -0.0065203908 0.01770769 -10.030999 0 803500 -10.030999 -10.030999 0.011604449 0.0073003611 0.013530866 0.013982119 -10.030999 0 803600 -10.030999 -10.030999 0.00096796534 0.0016562526 0.00069780484 0.0005498386 -10.030999 0 803700 -10.030999 -10.030999 0.0033998541 0.0033884716 0.0050806197 0.001730471 -10.030999 0 803800 -10.030999 -10.030999 0.004150285 0.003117936 0.0033627848 0.0059701342 -10.030999 0 803900 -10.030999 -10.030999 0.00034643516 -0.0011578321 0.002759442 -0.0005623044 -10.030999 0 803987 -10.030999 -10.030999 -3.4274063e-06 -9.034462e-06 -7.9804492e-06 6.7326923e-06 -10.030999 0 Loop time of 6.81923 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0309533724 -10.0309992792 -10.0309992792 Force two-norm initial, final = 0.0438136 4.23062e-08 Force max component initial, final = 0.0274993 2.36445e-08 Final line search alpha, max atom move = 1 2.36445e-08 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6151 | 6.6151 | 6.6151 | 0.0 | 97.01 Neigh | 0.0040245 | 0.0040245 | 0.0040245 | 0.0 | 0.06 Comm | 0.048784 | 0.048784 | 0.048784 | 0.0 | 0.72 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.15 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 803987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803987 -10.026304 -10.026304 8.8131989 10.225804 -7.7335145 23.947308 -10.026304 0 804000 -10.026539 -10.026539 -0.74658588 -1.0666024 -0.85320571 -0.31994948 -10.026539 0 804100 -10.026596 -10.026596 -0.035229512 -0.043065243 -0.034648453 -0.02797484 -10.026596 0 804200 -10.026596 -10.026596 0.0018235507 -0.0023498564 -0.024960765 0.032781274 -10.026596 0 804300 -10.026596 -10.026596 -0.0013966373 0.0011502805 0.00011449095 -0.0054546835 -10.026596 0 804350 -10.026596 -10.026596 4.7204349e-07 4.3148585e-06 -2.4417256e-06 -4.5700247e-07 -10.026596 0 Loop time of 2.76448 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0263036935 -10.0265959106 -10.0265959106 Force two-norm initial, final = 0.0725684 5.5033e-07 Force max component initial, final = 0.0626871 1.23914e-07 Final line search alpha, max atom move = 0.5 6.19569e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6669 | 2.6669 | 2.6669 | 0.0 | 96.47 Neigh | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.54 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.02 Other | | 0.06145 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 804350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804350 -10.01926 -10.01926 13.861358 8.7494854 -5.7054127 38.540003 -10.01926 0 804400 -10.019924 -10.019924 -0.21810625 -1.9562563 0.69890512 0.60303248 -10.019924 0 804500 -10.019949 -10.019949 0.3806524 -0.02749157 0.3997876 0.76966117 -10.019949 0 804600 -10.019951 -10.019951 -0.069762813 0.187995 -0.46701762 0.06973418 -10.019951 0 804700 -10.019953 -10.019953 -0.1564336 0.096712182 -0.39261963 -0.17339336 -10.019953 0 804800 -10.019955 -10.019955 0.0034828011 0.0024090426 0.005924192 0.0021151686 -10.019955 0 804900 -10.019955 -10.019955 -6.428975e-05 1.6158e-05 -0.00041997651 0.00021094926 -10.019955 0 805000 -10.019955 -10.019955 -1.0596859e-05 -3.8452744e-06 1.6666737e-05 -4.4612038e-05 -10.019955 0 805056 -10.019955 -10.019955 2.1496245e-09 6.5203965e-09 -3.2715122e-09 3.1999892e-09 -10.019955 0 Loop time of 5.51268 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 = -10.0192603028 -10.0199546206 -10.0199546206 Force two-norm initial, final = 0.107043 1.67904e-09 Force max component initial, final = 0.100914 3.86376e-10 Final line search alpha, max atom move = 0.5 1.93188e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3218 | 5.3218 | 5.3218 | 0.0 | 96.54 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 0.48 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 0.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.02 Other | | 0.1218 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 805056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805056 -10.010961 -10.010961 17.034269 6.5477492 -3.7604904 48.315547 -10.010961 0 805100 -10.011945 -10.011945 5.1636518 8.4951081 -0.21461394 7.2104613 -10.011945 0 805200 -10.011999 -10.011999 -0.14819016 -0.043139919 -0.17581298 -0.22561758 -10.011999 0 805300 -10.012 -10.012 0.006998982 -0.0017265961 -0.08770186 0.1104254 -10.012 0 805400 -10.012 -10.012 -0.0011156132 -0.0007478371 -0.0014243799 -0.0011746226 -10.012 0 805484 -10.012 -10.012 -0.00033598498 -4.3461205e-05 -0.00020621626 -0.00075827748 -10.012 0 Loop time of 3.33589 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0109612281 -10.0120004802 -10.0120004802 Force two-norm initial, final = 0.131239 2.33316e-06 Force max component initial, final = 0.126566 1.98614e-06 Final line search alpha, max atom move = 1 1.98614e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.198 | 3.198 | 3.198 | 0.0 | 95.87 Neigh | 0.038117 | 0.038117 | 0.038117 | 0.0 | 1.14 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 0.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Other | | 0.07305 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805484 -10.002458 -10.002458 18.246044 4.0660341 -2.2402097 52.912308 -10.002458 0 805500 -10.003451 -10.003451 -11.171475 -23.958437 -5.3440075 -4.211981 -10.003451 0 805600 -10.003653 -10.003653 -0.3672873 -0.88885611 -0.081107843 -0.13189795 -10.003653 0 805700 -10.003654 -10.003654 0.08160418 0.12765966 0.11873926 -0.0015863798 -10.003654 0 805800 -10.003654 -10.003654 0.11206161 0.10969828 0.1051933 0.12129325 -10.003654 0 805900 -10.003654 -10.003654 -0.00014516537 -0.00041890758 0.00047039934 -0.00048698789 -10.003654 0 806000 -10.003654 -10.003654 0.00036939011 0.0004568511 0.00026054829 0.00039077094 -10.003654 0 806100 -10.003654 -10.003654 -2.8258366e-08 4.2116491e-07 -7.8989551e-07 2.839555e-07 -10.003654 0 806106 -10.003654 -10.003654 -1.0966634e-06 -1.3456307e-06 -1.4315411e-07 -1.8012055e-06 -10.003654 0 Loop time of 4.80616 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0024578781 -10.0036540824 -10.0036540824 Force two-norm initial, final = 0.14257 6.07109e-09 Force max component initial, final = 0.138685 4.72059e-09 Final line search alpha, max atom move = 1 4.72059e-09 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6286 | 4.6286 | 4.6286 | 0.0 | 96.30 Neigh | 0.035319 | 0.035319 | 0.035319 | 0.0 | 0.73 Comm | 0.036382 | 0.036382 | 0.036382 | 0.0 | 0.76 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.105 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 806106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806106 -9.9943945 -9.9943945 17.883486 1.8803914 -1.1798944 52.94996 -9.9943945 0 806200 -9.9955546 -9.9955546 0.12075119 0.18643498 0.067871186 0.10794741 -9.9955546 0 806300 -9.9955643 -9.9955643 -0.012209884 -0.078721538 0.0030474714 0.039044416 -9.9955643 0 806400 -9.9955646 -9.9955646 0.010921628 0.15579449 0.027744504 -0.15077411 -9.9955646 0 806500 -9.9955646 -9.9955646 -0.00028655628 -0.0028811747 0.00057518907 0.0014463168 -9.9955646 0 806507 -9.9955646 -9.9955646 0.00013959884 0.0006664434 -0.0010382256 0.00079057872 -9.9955646 0 Loop time of 3.1227 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99439448611 -9.99556460207 -9.99556460207 Force two-norm initial, final = 0.14225 4.53837e-06 Force max component initial, final = 0.138869 2.72446e-06 Final line search alpha, max atom move = 1 2.72446e-06 Iterations, force evaluations = 401 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0002 | 3.0002 | 3.0002 | 0.0 | 96.08 Neigh | 0.029466 | 0.029466 | 0.029466 | 0.0 | 0.94 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 0.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.02 Other | | 0.06838 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 806507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806507 -9.9870893 -9.9870893 16.461863 -0.025938338 -0.56416021 49.975686 -9.9870893 0 806600 -9.9881156 -9.9881156 -0.08864097 -0.067586802 -0.13286083 -0.065475276 -9.9881156 0 806700 -9.9881212 -9.9881212 -0.0065286661 -0.0044357991 -0.011202896 -0.0039473031 -9.9881212 0 806800 -9.9881213 -9.9881213 0.0031219197 -0.0077794858 0.0095278755 0.0076173695 -9.9881213 0 806900 -9.9881213 -9.9881213 0.00026254801 0.0014280126 0.0046839148 -0.0053242833 -9.9881213 0 807000 -9.9881213 -9.9881213 0.0097429341 0.009699537 0.012984944 0.006544321 -9.9881213 0 807100 -9.9881213 -9.9881213 0.0011146777 -0.0012292609 0.00038556975 0.0041877241 -9.9881213 0 807200 -9.9881213 -9.9881213 -0.00043700965 -0.00070017288 -0.00049041886 -0.00012043721 -9.9881213 0 807213 -9.9881213 -9.9881213 -4.9886644e-07 3.1725056e-06 -7.358431e-06 2.6893261e-06 -9.9881213 0 Loop time of 5.44578 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 = -9.98708928925 -9.98812130249 -9.98812130249 Force two-norm initial, final = 0.134141 3.53065e-07 Force max component initial, final = 0.13115 6.89783e-08 Final line search alpha, max atom move = 0.5 3.44892e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2443 | 5.2443 | 5.2443 | 0.0 | 96.30 Neigh | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.73 Comm | 0.041273 | 0.041273 | 0.041273 | 0.0 | 0.76 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.01 Other | | 0.1193 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807213 -9.9806738 -9.9806738 14.733514 -0.97193842 -0.18269616 45.355177 -9.9806738 0 807300 -9.9815111 -9.9815111 -0.19534706 -0.56731551 -0.23704446 0.2183188 -9.9815111 0 807400 -9.9815188 -9.9815188 0.12718212 0.15122979 0.13371688 0.096599695 -9.9815188 0 807500 -9.9815189 -9.9815189 -0.057092706 -0.042594227 -0.079250756 -0.049433137 -9.9815189 0 807600 -9.981519 -9.981519 0.0040431376 0.064796129 -0.024734456 -0.02793226 -9.981519 0 807700 -9.9815191 -9.9815191 -0.005424943 -0.0090479258 -0.0065873569 -0.00063954622 -9.9815191 0 807800 -9.9815191 -9.9815191 0.00071206354 -0.0005505929 -0.00046907596 0.0031558595 -9.9815191 0 807900 -9.9815191 -9.9815191 5.3851649e-05 4.4985224e-05 2.9748387e-05 8.6821336e-05 -9.9815191 0 808000 -9.9815191 -9.9815191 1.5444212e-06 6.0222206e-06 1.8056917e-06 -3.1946486e-06 -9.9815191 0 808100 -9.9815191 -9.9815191 2.9043401e-10 8.9313777e-10 7.5524351e-10 -7.7707924e-10 -9.9815191 0 808140 -9.9815191 -9.9815191 8.6002442e-11 1.1982126e-10 1.2956985e-10 8.6162121e-12 -9.9815191 0 Loop time of 7.10072 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 = -9.98067384299 -9.981519078 -9.981519078 Force two-norm initial, final = 0.121746 6.54433e-13 Force max component initial, final = 0.119098 3.40408e-13 Final line search alpha, max atom move = 1 3.40408e-13 Iterations, force evaluations = 927 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8695 | 6.8695 | 6.8695 | 0.0 | 96.74 Neigh | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.30 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 0.73 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.02 Other | | 0.1568 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 808140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808140 -9.981016 -9.981016 1.0090433 0.24059077 -0.37252753 3.1590665 -9.981016 0 808200 -9.9810206 -9.9810206 -0.0096908576 -0.035621184 -0.027103919 0.03365253 -9.9810206 0 808300 -9.9810207 -9.9810207 0.0049804251 -0.052361249 0.030814753 0.036487771 -9.9810207 0 808400 -9.9810207 -9.9810207 -0.041862085 -0.052990466 -0.046806537 -0.025789252 -9.9810207 0 808500 -9.9810207 -9.9810207 -0.011990576 -0.007843622 -0.014173653 -0.013954453 -9.9810207 0 808600 -9.9810207 -9.9810207 0.00064127832 0.00031101163 0.00090044615 0.00071237717 -9.9810207 0 808700 -9.9810207 -9.9810207 8.1630987e-05 -8.8454463e-06 0.00011722168 0.00013651673 -9.9810207 0 808800 -9.9810207 -9.9810207 1.861146e-05 -2.4935059e-05 1.7117052e-05 6.3652388e-05 -9.9810207 0 808846 -9.9810207 -9.9810207 -6.8190333e-09 -2.8586087e-07 2.9486733e-07 -2.9463562e-08 -9.9810207 0 Loop time of 5.35124 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 = -9.98101601004 -9.9810206942 -9.9810206942 Force two-norm initial, final = 0.0085576 2.97397e-08 Force max component initial, final = 0.00830006 7.10218e-09 Final line search alpha, max atom move = 0.5 3.55109e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1905 | 5.1905 | 5.1905 | 0.0 | 97.00 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.07 Comm | 0.038394 | 0.038394 | 0.038394 | 0.0 | 0.72 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1177 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 808846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808846 -9.9746594 -9.9746594 12.778194 -1.6156025 0.042773191 39.907411 -9.9746594 0 808900 -9.9752947 -9.9752947 1.8082875 -2.9057538 5.4934558 2.8371607 -9.9752947 0 809000 -9.9753125 -9.9753125 0.22870238 0.30927719 0.081799773 0.29503017 -9.9753125 0 809100 -9.9753143 -9.9753143 -0.32150442 -0.27515897 -0.17810676 -0.51124754 -9.9753143 0 809200 -9.9753154 -9.9753154 0.052415291 0.026549733 0.084663956 0.046032185 -9.9753154 0 809300 -9.9753159 -9.9753159 0.0020300955 0.0052503401 -0.00028111556 0.0011210619 -9.9753159 0 809391 -9.9753159 -9.9753159 -0.00014642458 0.00020560712 -0.00025373152 -0.00039114933 -9.9753159 0 Loop time of 4.11699 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 = -9.97465938014 -9.97531592553 -9.97531592553 Force two-norm initial, final = 0.107183 2.29602e-06 Force max component initial, final = 0.104857 1.02774e-06 Final line search alpha, max atom move = 1 1.02774e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9677 | 3.9677 | 3.9677 | 0.0 | 96.37 Neigh | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.64 Comm | 0.031124 | 0.031124 | 0.031124 | 0.0 | 0.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.02 Other | | 0.09088 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 809391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809391 -9.9700155 -9.9700155 10.781905 -1.8397782 0.066306542 34.119187 -9.9700155 0 809400 -9.9703423 -9.9703423 6.3153818 10.226377 9.3143105 -0.59454177 -9.9703423 0 809500 -9.9704962 -9.9704962 0.15759256 0.53297706 -0.24025372 0.18005435 -9.9704962 0 809600 -9.9704982 -9.9704982 -0.15381396 -0.04560497 -0.21677718 -0.19905973 -9.9704982 0 809700 -9.9704982 -9.9704982 0.028916296 0.0084816715 -0.03137037 0.10963759 -9.9704982 0 809800 -9.9704983 -9.9704983 -0.00174119 -0.0051691845 -0.0019259368 0.0018715513 -9.9704983 0 809900 -9.9704983 -9.9704983 0.00011524644 -0.0014789302 -0.00010094268 0.0019256122 -9.9704983 0 810000 -9.9704983 -9.9704983 0.00014822176 0.00076903577 -0.00090842221 0.00058405172 -9.9704983 0 810097 -9.9704983 -9.9704983 -2.6729207e-06 -8.1551724e-07 -2.8014057e-06 -4.4018391e-06 -9.9704983 0 Loop time of 5.46233 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 = -9.97001553059 -9.97049830654 -9.97049830654 Force two-norm initial, final = 0.0916866 3.36956e-07 Force max component initial, final = 0.089694 7.17351e-08 Final line search alpha, max atom move = 0.5 3.58676e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2772 | 5.2772 | 5.2772 | 0.0 | 96.61 Neigh | 0.023116 | 0.023116 | 0.023116 | 0.0 | 0.42 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.74 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.02 Other | | 0.1203 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 810097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810097 -9.9661935 -9.9661935 8.8563841 -1.8487978 0.11533723 28.302613 -9.9661935 0 810100 -9.9662204 -9.9662204 6.3729188 3.3648634 2.6595368 13.094356 -9.9662204 0 810200 -9.9665268 -9.9665268 0.19589495 -0.31720548 -0.41729538 1.3221857 -9.9665268 0 810300 -9.9665291 -9.9665291 0.08854037 0.24898097 0.018031121 -0.0013909864 -9.9665291 0 810400 -9.9665292 -9.9665292 -0.049178833 -0.023859267 -0.079849336 -0.043827896 -9.9665292 0 810500 -9.9665293 -9.9665293 0.00024094507 -0.010895412 0.015521676 -0.0039034287 -9.9665293 0 810600 -9.9665293 -9.9665293 0.0077376421 0.0055260603 0.01651359 0.0011732764 -9.9665293 0 810700 -9.9665293 -9.9665293 9.2331659e-05 3.2295173e-05 6.1127904e-05 0.0001835719 -9.9665293 0 810800 -9.9665293 -9.9665293 2.2719468e-05 5.0933356e-06 1.9014174e-05 4.4050894e-05 -9.9665293 0 810808 -9.9665293 -9.9665293 1.2052263e-07 9.3910586e-06 -1.6005539e-05 6.9760481e-06 -9.9665293 0 Loop time of 5.54754 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 = -9.96619354696 -9.96652929037 -9.96652929037 Force two-norm initial, final = 0.0761064 8.01151e-08 Force max component initial, final = 0.0744366 4.21093e-08 Final line search alpha, max atom move = 0.5 2.10547e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3691 | 5.3691 | 5.3691 | 0.0 | 96.78 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 0.27 Comm | 0.040205 | 0.040205 | 0.040205 | 0.0 | 0.72 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.01 Other | | 0.1224 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 810808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810808 -9.9631463 -9.9631463 6.9643352 -1.79182 0.093472274 22.591353 -9.9631463 0 810900 -9.9633629 -9.9633629 -0.064117567 -0.26383271 0.063043822 0.0084361821 -9.9633629 0 811000 -9.9633635 -9.9633635 0.0023284866 -0.094859056 0.070623162 0.031221353 -9.9633635 0 811100 -9.9633635 -9.9633635 -0.00041370665 -0.00072040144 -0.00061584964 9.5131132e-05 -9.9633635 0 811174 -9.9633635 -9.9633635 -6.7170184e-08 -1.0497243e-05 -3.0421117e-06 1.3337844e-05 -9.9633635 0 Loop time of 2.78481 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96314634537 -9.96336352554 -9.96336352554 Force two-norm initial, final = 0.0608119 2.10841e-07 Force max component initial, final = 0.0594386 4.60051e-08 Final line search alpha, max atom move = 0.5 2.30026e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6837 | 2.6837 | 2.6837 | 0.0 | 96.37 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.63 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.76 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.02 Other | | 0.06166 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 811174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811174 -9.9608356 -9.9608356 5.2033519 -1.5690654 0.089654671 17.089466 -9.9608356 0 811200 -9.9609505 -9.9609505 0.39875073 0.57277164 -0.71701434 1.3404949 -9.9609505 0 811300 -9.9609613 -9.9609613 0.074979636 0.077644169 -0.082400118 0.22969486 -9.9609613 0 811400 -9.9609618 -9.9609618 -0.13463451 -0.030409975 -0.24005692 -0.13343663 -9.9609618 0 811500 -9.9609621 -9.9609621 -0.081816454 -0.048545142 -0.10755284 -0.089351383 -9.9609621 0 811600 -9.9609621 -9.9609621 0.0012748765 -0.0021702909 -0.00010918156 0.006104102 -9.9609621 0 811700 -9.9609621 -9.9609621 0.00034637795 -0.00021925163 0.00036622549 0.00089216 -9.9609621 0 811791 -9.9609621 -9.9609621 -5.7419163e-05 -3.2920782e-05 0.0001042628 -0.00024359951 -9.9609621 0 Loop time of 4.72463 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96083561584 -9.96096206921 -9.96096206921 Force two-norm initial, final = 0.0460544 7.32752e-07 Force max component initial, final = 0.044977 6.41121e-07 Final line search alpha, max atom move = 1 6.41121e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5757 | 4.5757 | 4.5757 | 0.0 | 96.85 Neigh | 0.0088224 | 0.0088224 | 0.0088224 | 0.0 | 0.19 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 0.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1047 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 811791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811791 -9.9592264 -9.9592264 3.6980104 -0.93884216 0.093217423 11.939656 -9.9592264 0 811800 -9.959268 -9.959268 1.6990362 0.88507937 -0.2921199 4.5041491 -9.959268 0 811900 -9.9592879 -9.9592879 0.090052037 0.25436297 -0.13473385 0.15052699 -9.9592879 0 812000 -9.9592886 -9.9592886 0.039618033 0.091737089 0.026335987 0.00078102332 -9.9592886 0 812100 -9.9592887 -9.9592887 -0.0077757489 0.0075340854 -0.00071474423 -0.030146588 -9.9592887 0 812200 -9.9592887 -9.9592887 -0.0054110754 0.0036812459 0.0053576202 -0.025272092 -9.9592887 0 812300 -9.9592887 -9.9592887 0.0022332437 0.0016079269 0.0014511443 0.0036406598 -9.9592887 0 812400 -9.9592887 -9.9592887 -0.0017044999 -0.0036963072 -0.0032717419 0.0018545494 -9.9592887 0 812500 -9.9592887 -9.9592887 0.00015404707 0.00045181215 4.7927041e-05 -3.7597982e-05 -9.9592887 0 812600 -9.9592887 -9.9592887 -0.00040488764 -0.00011638537 -0.0006717349 -0.00042654267 -9.9592887 0 812700 -9.9592887 -9.9592887 -3.1297328e-05 0.00014820613 -0.00023625097 -5.8471486e-06 -9.9592887 0 812800 -9.9592887 -9.9592887 3.2778256e-06 3.2871976e-06 2.3585014e-06 4.1877777e-06 -9.9592887 0 812832 -9.9592887 -9.9592887 5.0094657e-07 3.8410764e-07 5.7968242e-07 5.3904965e-07 -9.9592887 0 Loop time of 8.12697 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 = -9.95922635813 -9.95928867411 -9.95928867411 Force two-norm initial, final = 0.0321378 2.63965e-09 Force max component initial, final = 0.031431 1.52624e-09 Final line search alpha, max atom move = 1 1.52624e-09 Iterations, force evaluations = 1041 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8813 | 7.8813 | 7.8813 | 0.0 | 96.98 Neigh | 0.0064192 | 0.0064192 | 0.0064192 | 0.0 | 0.08 Comm | 0.058136 | 0.058136 | 0.058136 | 0.0 | 0.72 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.02 Other | | 0.1796 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 812832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812832 -9.9582925 -9.9582925 2.1760906 -0.55742733 0.1181546 6.9675445 -9.9582925 0 812900 -9.9583135 -9.9583135 0.020239382 0.015084745 0.053430891 -0.0077974914 -9.9583135 0 813000 -9.9583137 -9.9583137 0.025952097 -0.014547966 0.020578256 0.071826002 -9.9583137 0 813100 -9.9583137 -9.9583137 0.031234256 0.047290373 0.00030558227 0.046106814 -9.9583137 0 813200 -9.9583138 -9.9583138 -0.0071646245 -0.0078018819 -0.0079690472 -0.0057229445 -9.9583138 0 813300 -9.9583138 -9.9583138 -7.2965917e-05 -6.7436769e-05 -6.7384137e-05 -8.4076844e-05 -9.9583138 0 813386 -9.9583138 -9.9583138 -2.617874e-06 -5.241549e-06 -2.3247154e-06 -2.8735762e-07 -9.9583138 0 Loop time of 4.21526 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95829245776 -9.95831376392 -9.95831376392 Force two-norm initial, final = 0.0187517 1.7318e-08 Force max component initial, final = 0.0183451 1.38022e-08 Final line search alpha, max atom move = 1 1.38022e-08 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0854 | 4.0854 | 4.0854 | 0.0 | 96.92 Neigh | 0.0049772 | 0.0049772 | 0.0049772 | 0.0 | 0.12 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 0.73 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.09356 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 813386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813386 -9.9580271 -9.9580271 0.51691626 -0.30956861 0.00064779215 1.8596696 -9.9580271 0 813400 -9.9580286 -9.9580286 -0.0012832058 -0.0052782947 0.0054305055 -0.0040018281 -9.9580286 0 813500 -9.9580288 -9.9580288 0.0048899328 0.006083488 0.009247134 -0.00066082343 -9.9580288 0 813600 -9.9580288 -9.9580288 0.00017917824 0.00022224378 0.00014863463 0.00016665631 -9.9580288 0 813666 -9.9580288 -9.9580288 2.6674788e-05 2.0974443e-05 4.3151603e-05 1.5898317e-05 -9.9580288 0 Loop time of 2.12037 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95802710949 -9.95802883557 -9.95802883557 Force two-norm initial, final = 0.00507031 1.33245e-07 Force max component initial, final = 0.0048969 1.1363e-07 Final line search alpha, max atom move = 1 1.1363e-07 Iterations, force evaluations = 280 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0582 | 2.0582 | 2.0582 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.71 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.0467 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 813666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813666 -9.9584186 -9.9584186 -0.76877645 0.28885116 0.019458467 -2.614639 -9.9584186 0 813700 -9.9584218 -9.9584218 -0.062901584 0.14307745 -0.3960954 0.06431319 -9.9584218 0 813800 -9.9584219 -9.9584219 -0.0024451662 0.001245697 -0.0022657628 -0.0063154327 -9.9584219 0 813900 -9.9584219 -9.9584219 0.00056371919 -0.00061503747 0.0034307863 -0.0011245913 -9.9584219 0 814000 -9.9584219 -9.9584219 0.0013536433 0.0018109387 0.0014439214 0.00080606973 -9.9584219 0 814100 -9.9584219 -9.9584219 -0.00011983386 -0.00018637868 -9.1641457e-05 -8.1481435e-05 -9.9584219 0 814200 -9.9584219 -9.9584219 3.9787511e-09 -4.2494062e-08 -6.3381768e-08 1.1781208e-07 -9.9584219 0 814300 -9.9584219 -9.9584219 6.2193495e-08 -4.5231447e-08 1.0756275e-07 1.2424918e-07 -9.9584219 0 814376 -9.9584219 -9.9584219 2.4278458e-10 4.813909e-10 9.9064913e-11 1.4789792e-10 -9.9584219 0 Loop time of 5.51915 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 = -9.95841859621 -9.95842191618 -9.95842191618 Force two-norm initial, final = 0.00706782 1.64956e-12 Force max component initial, final = 0.00688507 1.26758e-12 Final line search alpha, max atom move = 1 1.26758e-12 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3544 | 5.3544 | 5.3544 | 0.0 | 97.02 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.03 Comm | 0.039598 | 0.039598 | 0.039598 | 0.0 | 0.72 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.02 Other | | 0.1224 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 814376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814376 -9.959477 -9.959477 -2.1887705 0.79533838 -0.13003668 -7.2316131 -9.959477 0 814400 -9.9594987 -9.9594987 -0.91169948 -1.0926681 -0.7535273 -0.88890308 -9.9594987 0 814500 -9.9595011 -9.9595011 0.030662716 -0.14381626 -0.0023046424 0.23810905 -9.9595011 0 814600 -9.9595017 -9.9595017 -0.048288831 -0.033431773 0.075079619 -0.18651434 -9.9595017 0 814700 -9.9595019 -9.9595019 0.08253444 0.10739088 0.0069821389 0.1332303 -9.9595019 0 814800 -9.959502 -9.959502 0.0071728442 -0.017325704 0.023325123 0.015519114 -9.959502 0 814900 -9.959502 -9.959502 -0.0012773456 -0.00084608683 -0.00090016187 -0.0020857882 -9.959502 0 815000 -9.959502 -9.959502 7.4923591e-05 0.0015446208 -0.00046484959 -0.00085500044 -9.959502 0 815099 -9.959502 -9.959502 2.8668184e-08 -3.2534246e-06 3.9170224e-06 -5.7759328e-07 -9.959502 0 Loop time of 5.60564 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 = -9.95947697018 -9.95950201062 -9.95950201062 Force two-norm initial, final = 0.0195329 1.63801e-08 Force max component initial, final = 0.0190421 1.03132e-08 Final line search alpha, max atom move = 0.5 5.15661e-09 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4357 | 5.4357 | 5.4357 | 0.0 | 96.97 Neigh | 0.0053947 | 0.0053947 | 0.0053947 | 0.0 | 0.10 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 0.72 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.1233 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 815099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815099 -9.9612136 -9.9612136 -3.7191585 0.85156666 -0.12783724 -11.881205 -9.9612136 0 815100 -9.9612168 -9.9612168 1.6050802 2.6578932 2.2710322 -0.11368479 -9.9612168 0 815200 -9.9612805 -9.9612805 -0.061558988 0.073930235 -0.42135978 0.16275258 -9.9612805 0 815300 -9.9612809 -9.9612809 -0.022443957 -0.071906626 0.098080294 -0.093505538 -9.9612809 0 815400 -9.9612811 -9.9612811 -0.018004374 -0.014840866 -0.095932117 0.05675986 -9.9612811 0 815500 -9.9612815 -9.9612815 -0.038151549 -0.081244606 -0.00084995912 -0.032360082 -9.9612815 0 815600 -9.9612815 -9.9612815 0.0007867254 0.0031480468 -0.0028607881 0.0020729175 -9.9612815 0 815700 -9.9612815 -9.9612815 -0.0022117164 -0.00071033877 -0.0050409841 -0.0008838262 -9.9612815 0 815800 -9.9612815 -9.9612815 -8.4516543e-05 -0.00012458939 -3.4653087e-05 -9.4307155e-05 -9.9612815 0 815863 -9.9612815 -9.9612815 8.0766258e-07 1.5834002e-06 3.2804482e-06 -2.4408606e-06 -9.9612815 0 Loop time of 5.98933 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 = -9.96121363438 -9.96128147167 -9.96128147167 Force two-norm initial, final = 0.0319664 1.32222e-08 Force max component initial, final = 0.0312819 8.63562e-09 Final line search alpha, max atom move = 1 8.63562e-09 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8029 | 5.8029 | 5.8029 | 0.0 | 96.89 Neigh | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 0.16 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.02 Other | | 0.1327 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 815863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815863 -9.9636647 -9.9636647 -4.9978553 1.2883458 0.01196965 -16.293881 -9.9636647 0 815900 -9.9637877 -9.9637877 0.32482606 0.6681419 0.65258007 -0.34624378 -9.9637877 0 816000 -9.9637948 -9.9637948 -0.0016004649 0.0028898438 0.042317441 -0.05000868 -9.9637948 0 816100 -9.9637948 -9.9637948 0.011608923 0.023931086 0.011703298 -0.00080761492 -9.9637948 0 816200 -9.9637949 -9.9637949 0.0093550843 0.0096910785 0.0010668828 0.017307291 -9.9637949 0 816300 -9.9637949 -9.9637949 6.2374905e-05 0.00010592774 0.00010425103 -2.3054055e-05 -9.9637949 0 816400 -9.9637949 -9.9637949 1.0112383e-07 -1.3708331e-07 1.1381978e-08 4.2907282e-07 -9.9637949 0 816463 -9.9637949 -9.9637949 -8.4726722e-09 8.5631079e-09 -2.6550121e-09 -3.1326113e-08 -9.9637949 0 Loop time of 4.64856 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96366472759 -9.96379485476 -9.96379485476 Force two-norm initial, final = 0.0438624 9.52576e-11 Force max component initial, final = 0.042892 8.24625e-11 Final line search alpha, max atom move = 1 8.24625e-11 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5037 | 4.5037 | 4.5037 | 0.0 | 96.88 Neigh | 0.008224 | 0.008224 | 0.008224 | 0.0 | 0.18 Comm | 0.033464 | 0.033464 | 0.033464 | 0.0 | 0.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.02 Other | | 0.1023 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 816463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816463 -9.9668604 -9.9668604 -6.506622 1.4072677 -0.16581876 -20.761315 -9.9668604 0 816500 -9.9670597 -9.9670597 0.34569428 1.5878984 0.41897888 -0.96979446 -9.9670597 0 816600 -9.9670749 -9.9670749 -0.28020601 -0.62372355 0.23654288 -0.45343736 -9.9670749 0 816700 -9.9670757 -9.9670757 0.010460616 0.022148317 0.015846169 -0.006612638 -9.9670757 0 816800 -9.9670757 -9.9670757 0.0022223915 -0.012466209 0.0047389916 0.014394392 -9.9670757 0 816900 -9.9670757 -9.9670757 -0.0027531819 -0.0043574323 -0.0025363042 -0.0013658093 -9.9670757 0 817000 -9.9670757 -9.9670757 0.0015629807 0.0011650029 0.0015892849 0.0019346543 -9.9670757 0 817069 -9.9670757 -9.9670757 0.00031092081 0.0010424193 0.00032652986 -0.00043618673 -9.9670757 0 Loop time of 4.65211 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 = -9.9668604439 -9.96707573747 -9.96707573747 Force two-norm initial, final = 0.0558406 3.1491e-06 Force max component initial, final = 0.0546383 2.74241e-06 Final line search alpha, max atom move = 1 2.74241e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5031 | 4.5031 | 4.5031 | 0.0 | 96.80 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 0.25 Comm | 0.034005 | 0.034005 | 0.034005 | 0.0 | 0.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.01 Other | | 0.1023 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 817069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817069 -9.970848 -9.970848 -7.9022684 1.6006061 -0.19209768 -25.115313 -9.970848 0 817100 -9.9711358 -9.9711358 -0.44561174 1.0952669 -1.2546317 -1.1774705 -9.9711358 0 817200 -9.9711679 -9.9711679 -0.47340002 -1.0443124 0.46714135 -0.84302905 -9.9711679 0 817300 -9.9711695 -9.9711695 -0.10554402 -0.39496797 0.095109132 -0.016773225 -9.9711695 0 817400 -9.97117 -9.97117 0.014835209 -0.0038030608 -0.1192738 0.16758248 -9.97117 0 817500 -9.9711701 -9.9711701 0.0054972799 0.010887606 0.0082994314 -0.0026951976 -9.9711701 0 817600 -9.9711701 -9.9711701 0.0018395153 0.0017259782 0.0013986332 0.0023939343 -9.9711701 0 817700 -9.9711701 -9.9711701 0.00023799303 9.9517585e-05 0.00017517588 0.00043928562 -9.9711701 0 817775 -9.9711701 -9.9711701 -3.3959699e-07 -4.8281904e-07 -1.4293358e-07 -3.9303836e-07 -9.9711701 0 Loop time of 5.41685 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 = -9.97084800965 -9.97117008507 -9.97117008507 Force two-norm initial, final = 0.0675323 3.37726e-08 Force max component initial, final = 0.0660755 8.3797e-09 Final line search alpha, max atom move = 0.5 4.18985e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2378 | 5.2378 | 5.2378 | 0.0 | 96.70 Neigh | 0.019035 | 0.019035 | 0.019035 | 0.0 | 0.35 Comm | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.02 Other | | 0.1193 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 817775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817775 -9.9756697 -9.9756697 -9.3373835 1.4358647 -0.074200025 -29.373815 -9.9756697 0 817800 -9.976073 -9.976073 1.921435 2.12411 0.16991066 3.4702844 -9.976073 0 817900 -9.976118 -9.976118 0.44296668 0.70388713 0.52373688 0.10127604 -9.976118 0 818000 -9.9761204 -9.9761204 -0.0015546023 -0.025951995 0.039761884 -0.018473696 -9.9761204 0 818100 -9.9761205 -9.9761205 -0.0076695586 -0.0040329585 -0.011350713 -0.0076250041 -9.9761205 0 818200 -9.9761205 -9.9761205 0.0017500568 0.0045741944 -0.0014443771 0.0021203531 -9.9761205 0 818300 -9.9761205 -9.9761205 0.0003421138 -0.00040364591 -0.00049747273 0.0019274601 -9.9761205 0 818400 -9.9761205 -9.9761205 0.00026777729 0.00022015596 0.00020182169 0.00038135421 -9.9761205 0 818479 -9.9761205 -9.9761205 1.1297988e-05 7.1794184e-05 -5.5939477e-05 1.8039257e-05 -9.9761205 0 Loop time of 5.50582 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97566969173 -9.97612049787 -9.97612049787 Force two-norm initial, final = 0.0789166 3.20752e-07 Force max component initial, final = 0.0772488 1.88711e-07 Final line search alpha, max atom move = 0.5 9.43557e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3181 | 5.3181 | 5.3181 | 0.0 | 96.59 Neigh | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.45 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 0.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818479 -9.9813629 -9.9813629 -10.791166 1.141294 -0.066929396 -33.447864 -9.9813629 0 818500 -9.9818823 -9.9818823 3.9694609 5.8294329 9.4903802 -3.4114305 -9.9818823 0 818600 -9.9819611 -9.9819611 -0.08289197 -0.089052979 -0.087190236 -0.072432694 -9.9819611 0 818700 -9.9819615 -9.9819615 0.075917563 0.12559038 0.10776416 -0.0056018472 -9.9819615 0 818800 -9.9819616 -9.9819616 -0.0035364415 0.024767151 -0.080773289 0.045396814 -9.9819616 0 818900 -9.9819616 -9.9819616 -0.0093195938 -0.011176971 -0.0066069723 -0.010174838 -9.9819616 0 819000 -9.9819616 -9.9819616 0.001076605 0.00052708781 0.000565776 0.0021369511 -9.9819616 0 819100 -9.9819616 -9.9819616 -0.00032379519 2.6164738e-05 -0.00027819746 -0.00071935286 -9.9819616 0 819188 -9.9819616 -9.9819616 2.6348162e-07 -1.5241741e-05 -1.5316751e-05 3.1348937e-05 -9.9819616 0 Loop time of 5.53347 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98136289675 -9.98196158569 -9.98196158569 Force two-norm initial, final = 0.0898092 2.76769e-07 Force max component initial, final = 0.0879225 8.24059e-08 Final line search alpha, max atom move = 0.5 4.1203e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3392 | 5.3392 | 5.3392 | 0.0 | 96.49 Neigh | 0.03017 | 0.03017 | 0.03017 | 0.0 | 0.55 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 0.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.02 Other | | 0.1217 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 819188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819188 -9.9879405 -9.9879405 -12.117992 0.58663073 0.20383834 -37.144444 -9.9879405 0 819200 -9.9885418 -9.9885418 -2.2161301 -2.9282997 -1.4113527 -2.308738 -9.9885418 0 819300 -9.9886953 -9.9886953 0.10868657 -0.018974695 0.14766876 0.19736564 -9.9886953 0 819400 -9.9886978 -9.9886978 0.021999609 0.13715735 0.012182764 -0.083341289 -9.9886978 0 819500 -9.9886979 -9.9886979 0.0023737194 0.084598723 -0.01154531 -0.065932256 -9.9886979 0 819600 -9.988698 -9.988698 -0.0075407535 -0.011107053 -0.0032806613 -0.0082345462 -9.988698 0 819700 -9.988698 -9.988698 0.00076499821 0.0020541657 0.00073693527 -0.00049610635 -9.988698 0 819800 -9.988698 -9.988698 0.00043663604 0.00083884171 -0.0004137598 0.00088482621 -9.988698 0 819900 -9.988698 -9.988698 -0.00075287204 0.00015681623 -0.0016399736 -0.00077545873 -9.988698 0 820000 -9.988698 -9.988698 0.00019651395 8.6650467e-05 0.00024126945 0.00026162193 -9.988698 0 820100 -9.988698 -9.988698 -8.0378166e-05 -0.00015615572 -8.2789885e-06 -7.6699788e-05 -9.988698 0 820200 -9.988698 -9.988698 8.3862178e-06 -1.5600493e-05 3.1211344e-05 9.5478019e-06 -9.988698 0 820300 -9.988698 -9.988698 6.1083715e-07 3.6766246e-07 3.3460126e-07 1.1302477e-06 -9.988698 0 820400 -9.988698 -9.988698 6.2037125e-08 5.3090094e-08 -1.4195023e-08 1.472163e-07 -9.988698 0 820425 -9.988698 -9.988698 -4.3658099e-09 -6.2390271e-09 -8.0265091e-09 1.1681066e-09 -9.988698 0 Loop time of 9.67172 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98794051881 -9.9886979612 -9.9886979612 Force two-norm initial, final = 0.0996945 2.85627e-11 Force max component initial, final = 0.0975884 2.1077e-11 Final line search alpha, max atom move = 1 2.1077e-11 Iterations, force evaluations = 1237 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3413 | 9.3413 | 9.3413 | 0.0 | 96.58 Neigh | 0.044234 | 0.044234 | 0.044234 | 0.0 | 0.46 Comm | 0.071672 | 0.071672 | 0.071672 | 0.0 | 0.74 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.02 Other | | 0.2127 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 820425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820425 -9.9953608 -9.9953608 -13.353118 -0.35202481 0.67099037 -40.378321 -9.9953608 0 820500 -9.9962483 -9.9962483 0.040621053 -0.25507746 -0.87269648 1.2496371 -9.9962483 0 820600 -9.9962728 -9.9962728 0.2228471 0.025650446 0.32715939 0.31573145 -9.9962728 0 820700 -9.996273 -9.996273 0.024997871 0.017853199 0.048063136 0.0090772779 -9.996273 0 820800 -9.9962731 -9.9962731 0.011072542 -0.025652008 0.021923646 0.036945988 -9.9962731 0 820900 -9.9962731 -9.9962731 0.0071364996 0.0020191428 0.010030662 0.0093596939 -9.9962731 0 821000 -9.9962731 -9.9962731 0.0031378752 0.004631781 0.0022557829 0.0025260617 -9.9962731 0 821100 -9.9962731 -9.9962731 0.0015692348 0.0001823533 0.0031687098 0.0013566412 -9.9962731 0 821200 -9.9962731 -9.9962731 -1.3422447e-05 -6.0421547e-05 -8.9528803e-05 0.00010968301 -9.9962731 0 821300 -9.9962731 -9.9962731 6.48214e-05 7.7403806e-05 7.7787019e-05 3.9273376e-05 -9.9962731 0 821400 -9.9962731 -9.9962731 -3.13542e-05 8.6950875e-06 -1.3471192e-05 -8.9286495e-05 -9.9962731 0 821482 -9.9962731 -9.9962731 -2.8199307e-08 -3.353529e-07 -1.9694384e-06 2.2201934e-06 -9.9962731 0 Loop time of 8.16153 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 = -9.99536080341 -9.99627305768 -9.99627305768 Force two-norm initial, final = 0.108362 8.75483e-08 Force max component initial, final = 0.106023 1.76988e-08 Final line search alpha, max atom move = 0.5 8.8494e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8855 | 7.8855 | 7.8855 | 0.0 | 96.62 Neigh | 0.035117 | 0.035117 | 0.035117 | 0.0 | 0.43 Comm | 0.060274 | 0.060274 | 0.060274 | 0.0 | 0.74 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.02 Other | | 0.1792 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 31 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 : 821482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821482 -10.003474 -10.003474 -14.195208 -1.5935951 1.0766517 -42.068681 -10.003474 0 821500 -10.00434 -10.00434 -0.90542503 -0.93484439 -0.91742074 -0.86400998 -10.00434 0 821600 -10.004481 -10.004481 0.34927207 -0.98721113 0.27721056 1.7578168 -10.004481 0 821700 -10.004488 -10.004488 0.031048181 -0.22229936 0.38954788 -0.074103978 -10.004488 0 821800 -10.004492 -10.004492 -0.11960478 0.12149838 -0.44017781 -0.040134902 -10.004492 0 821900 -10.004494 -10.004494 -0.015546471 -0.037718976 -0.047082611 0.038162174 -10.004494 0 822000 -10.004494 -10.004494 0.00053265545 0.00028620412 0.00042973048 0.00088203176 -10.004494 0 822100 -10.004494 -10.004494 0.00078098877 0.00041946116 0.000453526 0.0014699792 -10.004494 0 822118 -10.004494 -10.004494 -7.1667499e-06 4.1104239e-05 -4.2471626e-05 -2.0132863e-05 -10.004494 0 Loop time of 4.97859 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0034743792 -10.0044937941 -10.0044937941 Force two-norm initial, final = 0.113026 2.98711e-07 Force max component initial, final = 0.110393 1.11385e-07 Final line search alpha, max atom move = 1 1.11385e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7921 | 4.7921 | 4.7921 | 0.0 | 96.25 Neigh | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.77 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 0.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1093 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 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 : 822118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822118 -10.011926 -10.011926 -14.450744 -3.3112628 1.9534526 -41.994422 -10.011926 0 822200 -10.012945 -10.012945 -0.021978845 -0.14247528 0.28783292 -0.21129418 -10.012945 0 822300 -10.012958 -10.012958 -0.19939307 -0.39124078 -0.49201679 0.28507836 -10.012958 0 822400 -10.012962 -10.012962 -0.021448754 -0.11078727 -0.10747633 0.15391734 -10.012962 0 822500 -10.012963 -10.012963 -0.016406011 -0.012300998 -0.011687976 -0.025229059 -10.012963 0 822600 -10.012963 -10.012963 -0.024466166 -0.020802803 -0.027918181 -0.024677513 -10.012963 0 822700 -10.012963 -10.012963 -0.016171255 -0.011853184 -0.018040986 -0.018619596 -10.012963 0 822800 -10.012963 -10.012963 -0.01197976 -0.013482656 -0.020893736 -0.001562888 -10.012963 0 822900 -10.012963 -10.012963 0.0027228255 1.8172304e-05 0.0020205241 0.0061297802 -10.012963 0 823000 -10.012963 -10.012963 3.1514579e-05 -0.00036654217 -0.001522548 0.0019836339 -10.012963 0 823100 -10.012963 -10.012963 -0.0010045595 -0.00177321 -0.0019308651 0.00069039668 -10.012963 0 823200 -10.012963 -10.012963 -0.00015463476 1.9858269e-05 -7.1489805e-05 -0.00041227275 -10.012963 0 823300 -10.012963 -10.012963 3.8769121e-05 0.00010065279 0.00013188109 -0.00011622652 -10.012963 0 823330 -10.012963 -10.012963 -2.1510617e-06 -1.8229264e-06 -1.7889838e-06 -2.8412748e-06 -10.012963 0 Loop time of 9.39282 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 = -10.0119262953 -10.0129633103 -10.0129633103 Force two-norm initial, final = 0.113183 1.17169e-08 Force max component initial, final = 0.110128 7.4518e-09 Final line search alpha, max atom move = 1 7.4518e-09 Iterations, force evaluations = 1212 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0808 | 9.0808 | 9.0808 | 0.0 | 96.68 Neigh | 0.038325 | 0.038325 | 0.038325 | 0.0 | 0.41 Comm | 0.068237 | 0.068237 | 0.068237 | 0.0 | 0.73 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.02 Other | | 0.2037 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823330 -10.020097 -10.020097 -13.702017 -5.3880171 3.2858133 -39.003848 -10.020097 0 823400 -10.020981 -10.020981 0.5725358 -0.52934257 0.91600176 1.3309482 -10.020981 0 823500 -10.021009 -10.021009 0.0071222926 -0.0080151156 -0.018180025 0.047562019 -10.021009 0 823600 -10.02101 -10.02101 -0.043285295 -0.028333296 -0.07712027 -0.02440232 -10.02101 0 823700 -10.02101 -10.02101 -0.00054859498 -0.00054385897 -0.00048731615 -0.00061460984 -10.02101 0 823755 -10.02101 -10.02101 0.00039495785 0.00016995985 -0.00030168462 0.0013165983 -10.02101 0 Loop time of 3.29769 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0200974259 -10.0210096702 -10.0210096702 Force two-norm initial, final = 0.106028 3.69876e-06 Force max component initial, final = 0.102222 3.45099e-06 Final line search alpha, max atom move = 1 3.45099e-06 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1643 | 3.1643 | 3.1643 | 0.0 | 95.96 Neigh | 0.034978 | 0.034978 | 0.034978 | 0.0 | 1.06 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.78 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.00 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.01 Other | | 0.07214 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 823755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823755 -10.027089 -10.027089 -11.558663 -7.5857528 5.1312275 -32.221462 -10.027089 0 823800 -10.027672 -10.027672 1.2473529 1.1605084 1.3272345 1.2543158 -10.027672 0 823900 -10.027701 -10.027701 0.97595967 0.63363493 -0.17053649 2.4647806 -10.027701 0 824000 -10.027709 -10.027709 0.01708381 -0.25335652 -0.061342373 0.36595032 -10.027709 0 824100 -10.02771 -10.02771 0.20101319 0.20734092 0.12608365 0.26961501 -10.02771 0 824200 -10.027711 -10.027711 0.11178029 0.12594741 0.034425572 0.17496791 -10.027711 0 824300 -10.027711 -10.027711 -0.089418854 -0.16189443 0.0067714187 -0.11313355 -10.027711 0 824400 -10.027711 -10.027711 0.08710648 0.097276578 0.12016269 0.043880177 -10.027711 0 824500 -10.027711 -10.027711 -0.00094598933 -0.0091775159 -0.013202429 0.019541977 -10.027711 0 824600 -10.027711 -10.027711 -0.0049750845 -0.0054138294 -0.0057871533 -0.0037242708 -10.027711 0 824700 -10.027711 -10.027711 -0.00039897789 -0.00021016284 -0.00014399056 -0.00084278028 -10.027711 0 824800 -10.027711 -10.027711 0.0003466228 0.00078926833 0.00099136347 -0.00074076341 -10.027711 0 824900 -10.027711 -10.027711 -0.00019702271 -5.4001948e-07 -0.00040452955 -0.00018599856 -10.027711 0 824997 -10.027711 -10.027711 4.9862315e-05 -9.8966856e-06 8.9900353e-05 6.9583277e-05 -10.027711 0 Loop time of 9.64519 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0270887046 -10.0277110839 -10.0277110839 Force two-norm initial, final = 0.0898064 3.44036e-07 Force max component initial, final = 0.0843998 2.35346e-07 Final line search alpha, max atom move = 1 2.35346e-07 Iterations, force evaluations = 1242 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3104 | 9.3104 | 9.3104 | 0.0 | 96.53 Neigh | 0.050585 | 0.050585 | 0.050585 | 0.0 | 0.52 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.74 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.01 Other | | 0.2109 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824997 -10.031879 -10.031879 -7.906112 -9.5177065 7.3239962 -21.524626 -10.031879 0 825000 -10.0319 -10.0319 1.7812555 7.0787203 -8.6703867 6.9354329 -10.0319 0 825100 -10.032146 -10.032146 -0.15051235 0.2304893 -0.58206787 -0.099958469 -10.032146 0 825200 -10.032155 -10.032155 -0.0138292 -0.19587151 0.501193 -0.34680908 -10.032155 0 825300 -10.032156 -10.032156 -0.053380364 -0.10595744 -0.08580911 0.03162546 -10.032156 0 825400 -10.032156 -10.032156 -0.044580852 -0.029995616 -0.031910167 -0.071836772 -10.032156 0 825500 -10.032156 -10.032156 0.021079365 0.0080953602 0.010568616 0.044574119 -10.032156 0 825600 -10.032156 -10.032156 0.0021858927 0.0085736819 -0.023814664 0.02179866 -10.032156 0 825700 -10.032156 -10.032156 -0.00013266897 -0.00046314309 -0.00045443951 0.00051957569 -10.032156 0 825740 -10.032156 -10.032156 0.0002791837 0.00066433148 -7.0785995e-05 0.00024400561 -10.032156 0 Loop time of 5.77978 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0318786452 -10.0321559698 -10.0321559698 Force two-norm initial, final = 0.0658241 2.65931e-06 Force max component initial, final = 0.0563557 1.73908e-06 Final line search alpha, max atom move = 1 1.73908e-06 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5763 | 5.5763 | 5.5763 | 0.0 | 96.48 Neigh | 0.032866 | 0.032866 | 0.032866 | 0.0 | 0.57 Comm | 0.042821 | 0.042821 | 0.042821 | 0.0 | 0.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.1266 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 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 : 825740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825740 -10.033826 -10.033826 -3.6329365 -11.097712 9.1118631 -8.9129608 -10.033826 0 825800 -10.033874 -10.033874 -0.25756019 -0.20978189 0.0094979875 -0.57239666 -10.033874 0 825900 -10.033875 -10.033875 -0.044080219 0.032059857 -0.21490591 0.050605398 -10.033875 0 826000 -10.033875 -10.033875 0.044093253 0.0069436161 0.072569866 0.052766278 -10.033875 0 826100 -10.033875 -10.033875 -0.00032155337 -0.0055253422 0.0052599184 -0.00069923625 -10.033875 0 826200 -10.033875 -10.033875 0.00068629245 -0.00015031755 0.00064490151 0.0015642934 -10.033875 0 826206 -10.033875 -10.033875 -0.00083136216 -0.0006583225 -0.00096594485 -0.00086981911 -10.033875 0 Loop time of 3.61813 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0338261367 -10.0338749949 -10.0338749949 Force two-norm initial, final = 0.0445368 3.85359e-06 Force max component initial, final = 0.0290477 2.52734e-06 Final line search alpha, max atom move = 1 2.52734e-06 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5081 | 3.5081 | 3.5081 | 0.0 | 96.96 Neigh | 0.0044498 | 0.0044498 | 0.0044498 | 0.0 | 0.12 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 0.71 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Other | | 0.079 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 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 : 826206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826206 -10.033076 -10.033076 1.6500711 -10.302048 11.132636 4.1196253 -10.033076 0 826300 -10.033092 -10.033092 0.09531732 0.1222762 0.089841203 0.073834562 -10.033092 0 826400 -10.033092 -10.033092 0.027544036 0.022494233 0.030661972 0.029475905 -10.033092 0 826500 -10.033092 -10.033092 0.0085257404 0.049989723 0.0087978094 -0.033210311 -10.033092 0 826600 -10.033092 -10.033092 0.0014517895 -0.0014537922 0.00212828 0.0036808807 -10.033092 0 826700 -10.033092 -10.033092 -0.0003614304 -9.3106286e-05 -0.00018624976 -0.00080493514 -10.033092 0 826800 -10.033092 -10.033092 2.5591669e-05 2.9446981e-05 6.1852401e-06 4.1142785e-05 -10.033092 0 826894 -10.033092 -10.033092 -1.9261125e-06 1.4613665e-06 -2.7375556e-06 -4.5021485e-06 -10.033092 0 Loop time of 5.338 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 = -10.0330758411 -10.0330923074 -10.0330923074 Force two-norm initial, final = 0.0412092 1.55738e-08 Force max component initial, final = 0.0291356 1.17826e-08 Final line search alpha, max atom move = 1 1.17826e-08 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1799 | 5.1799 | 5.1799 | 0.0 | 97.04 Neigh | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 0.05 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.117 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 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 : 826894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826894 -10.030497 -10.030497 5.446748 -9.0001742 11.433784 13.906634 -10.030497 0 826900 -10.030564 -10.030564 5.1033403 0.86792445 10.282937 4.15916 -10.030564 0 827000 -10.030596 -10.030596 0.039468774 -0.091224599 -0.027941403 0.23757232 -10.030596 0 827100 -10.030597 -10.030597 0.048504786 0.16165995 0.062718181 -0.07886377 -10.030597 0 827200 -10.030597 -10.030597 -0.033072212 -0.020749128 0.02385871 -0.10232622 -10.030597 0 827300 -10.030597 -10.030597 0.022075993 0.037267392 0.028498885 0.00046170349 -10.030597 0 827400 -10.030597 -10.030597 0.0036990536 0.01529189 0.010061987 -0.014256716 -10.030597 0 827500 -10.030597 -10.030597 0.0083951716 0.017162368 0.0079360869 8.7059937e-05 -10.030597 0 827600 -10.030597 -10.030597 -0.00090808494 -0.00056013778 -0.0011053263 -0.0010587907 -10.030597 0 827664 -10.030597 -10.030597 -0.00082430316 -0.0011228365 -0.00051246488 -0.00083760812 -10.030597 0 Loop time of 5.98741 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 = -10.030497224 -10.0305967021 -10.0305967021 Force two-norm initial, final = 0.0532847 3.92259e-06 Force max component initial, final = 0.0363974 2.94e-06 Final line search alpha, max atom move = 1 2.94e-06 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8044 | 5.8044 | 5.8044 | 0.0 | 96.94 Neigh | 0.0081389 | 0.0081389 | 0.0081389 | 0.0 | 0.14 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 0.72 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.01 Other | | 0.1308 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 827664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827664 -10.02711 -10.02711 6.9293504 -7.9260758 10.592341 18.121786 -10.02711 0 827700 -10.027265 -10.027265 -0.0044393037 0.047189617 0.082444049 -0.14295158 -10.027265 0 827800 -10.027277 -10.027277 0.016828676 0.025284089 -0.0035276184 0.028729559 -10.027277 0 827900 -10.027277 -10.027277 0.014006033 0.073046638 0.0077697196 -0.038798259 -10.027277 0 828000 -10.027277 -10.027277 -0.00050117387 -0.00028767219 0.00032488147 -0.0015407309 -10.027277 0 828100 -10.027277 -10.027277 -0.00015166642 -4.1670975e-05 -6.3751949e-05 -0.00034957634 -10.027277 0 828200 -10.027277 -10.027277 -2.2464704e-05 -3.9420038e-05 -3.5942141e-05 7.9680663e-06 -10.027277 0 828300 -10.027277 -10.027277 2.3185539e-07 1.2317473e-07 1.4524645e-07 4.2714499e-07 -10.027277 0 828400 -10.027277 -10.027277 4.0567001e-08 4.6913689e-08 6.4518197e-08 1.0269117e-08 -10.027277 0 828421 -10.027277 -10.027277 -4.6683032e-08 -8.0979974e-08 -4.8302172e-08 -1.0766952e-08 -10.027277 0 Loop time of 5.90654 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.027109747 -10.027276613 -10.027276613 Force two-norm initial, final = 0.0597049 2.51568e-10 Force max component initial, final = 0.0474378 2.12073e-10 Final line search alpha, max atom move = 1 2.12073e-10 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7202 | 5.7202 | 5.7202 | 0.0 | 96.85 Neigh | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.23 Comm | 0.042616 | 0.042616 | 0.042616 | 0.0 | 0.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.02 Other | | 0.1293 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 828421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828421 -10.023661 -10.023661 6.9440804 -6.5836614 8.9794727 18.43643 -10.023661 0 828500 -10.023835 -10.023835 0.19056138 0.25253201 0.19693904 0.1222131 -10.023835 0 828600 -10.023836 -10.023836 0.008219607 -0.0017549509 0.048969783 -0.022556011 -10.023836 0 828700 -10.023836 -10.023836 0.005168566 0.014883918 -0.015405261 0.016027041 -10.023836 0 828800 -10.023836 -10.023836 0.017092119 0.022604039 0.013872558 0.014799758 -10.023836 0 828900 -10.023836 -10.023836 -0.0010411988 0.0080059687 -0.010974041 -0.00015552365 -10.023836 0 829000 -10.023836 -10.023836 3.729796e-05 -0.00012928984 0.00010584831 0.00013533541 -10.023836 0 829100 -10.023836 -10.023836 -2.3513443e-06 2.8705107e-05 -3.1973188e-05 -3.7859517e-06 -10.023836 0 829117 -10.023836 -10.023836 -1.4717589e-05 -2.3420412e-05 6.9035944e-06 -2.763595e-05 -10.023836 0 Loop time of 5.40998 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0236612345 -10.0238361642 -10.0238361642 Force two-norm initial, final = 0.0574762 9.8447e-08 Force max component initial, final = 0.0482721 7.23554e-08 Final line search alpha, max atom move = 1 7.23554e-08 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2369 | 5.2369 | 5.2369 | 0.0 | 96.80 Neigh | 0.015705 | 0.015705 | 0.015705 | 0.0 | 0.29 Comm | 0.038824 | 0.038824 | 0.038824 | 0.0 | 0.72 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.02 Other | | 0.1175 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829117 -10.020607 -10.020607 6.4181259 -5.0207085 7.4783751 16.796711 -10.020607 0 829200 -10.020749 -10.020749 0.11841485 0.28415121 0.0301469 0.040946443 -10.020749 0 829300 -10.020749 -10.020749 0.0089648113 -0.005160755 0.012529275 0.019525914 -10.020749 0 829400 -10.020749 -10.020749 0.039698392 0.062376113 0.032770801 0.023948261 -10.020749 0 829500 -10.020749 -10.020749 -0.00062775506 0.012828612 -4.4835765e-05 -0.014667041 -10.020749 0 829600 -10.020749 -10.020749 0.00097065808 0.00044735705 0.0025275553 -6.2938085e-05 -10.020749 0 829700 -10.020749 -10.020749 0.0044109781 0.005241978 0.00087905655 0.0071118998 -10.020749 0 829800 -10.020749 -10.020749 -6.0509791e-06 -0.00016265509 5.8221826e-05 8.6280331e-05 -10.020749 0 829802 -10.020749 -10.020749 -2.4207543e-05 9.1604739e-05 -5.963568e-05 -0.00010459169 -10.020749 0 Loop time of 5.32383 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 = -10.0206073179 -10.0207492836 -10.0207492836 Force two-norm initial, final = 0.0508991 4.43863e-07 Force max component initial, final = 0.0439887 2.73904e-07 Final line search alpha, max atom move = 1 2.73904e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1564 | 5.1564 | 5.1564 | 0.0 | 96.86 Neigh | 0.011041 | 0.011041 | 0.011041 | 0.0 | 0.21 Comm | 0.038527 | 0.038527 | 0.038527 | 0.0 | 0.72 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1168 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829802 -10.018208 -10.018208 5.0312854 -3.5041223 5.3468048 13.251174 -10.018208 0 829900 -10.018295 -10.018295 0.10515178 0.26033005 -0.19717459 0.2522999 -10.018295 0 830000 -10.018296 -10.018296 -0.087650706 -0.13393192 -0.017268553 -0.11175165 -10.018296 0 830100 -10.018296 -10.018296 -0.031749084 0.011650153 0.064823783 -0.17172119 -10.018296 0 830200 -10.018297 -10.018297 0.062589529 0.00074647468 0.034427718 0.15259439 -10.018297 0 830300 -10.018297 -10.018297 -0.0052341787 -0.012111244 -0.0060258653 0.0024345729 -10.018297 0 830400 -10.018297 -10.018297 -0.0035752187 0.0020442479 -0.0079967145 -0.0047731896 -10.018297 0 830500 -10.018297 -10.018297 0.00059988966 0.0015784022 -4.8913717e-05 0.00027018048 -10.018297 0 830523 -10.018297 -10.018297 -1.1207719e-06 0.00015094921 -0.00015801348 3.7019488e-06 -10.018297 0 Loop time of 5.54501 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182077649 -10.0182970602 -10.0182970602 Force two-norm initial, final = 0.0393336 6.68463e-07 Force max component initial, final = 0.0347107 4.13965e-07 Final line search alpha, max atom move = 0.5 2.06983e-07 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3742 | 5.3742 | 5.3742 | 0.0 | 96.92 Neigh | 0.0084088 | 0.0084088 | 0.0084088 | 0.0 | 0.15 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 0.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 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 : 830523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830523 -10.016593 -10.016593 3.3593521 -2.3202978 3.4519373 8.9464167 -10.016593 0 830600 -10.016633 -10.016633 -0.31421322 -0.25633365 -0.13451038 -0.55179563 -10.016633 0 830700 -10.016635 -10.016635 0.016873941 0.0079105588 0.028284546 0.014426717 -10.016635 0 830800 -10.016635 -10.016635 0.00031317264 0.00019789586 -0.0027274581 0.0034690801 -10.016635 0 830900 -10.016635 -10.016635 2.3065638e-05 0.00016721067 0.00017436586 -0.00027237961 -10.016635 0 831000 -10.016635 -10.016635 0.0005137461 0.00050230769 0.00030130718 0.00073762344 -10.016635 0 831100 -10.016635 -10.016635 -4.4554113e-05 -9.6458014e-05 -9.9782659e-05 6.2578335e-05 -10.016635 0 831200 -10.016635 -10.016635 -2.6374495e-05 -2.0709164e-05 -6.8914786e-06 -5.1522843e-05 -10.016635 0 831229 -10.016635 -10.016635 -3.2774077e-09 -1.8402185e-07 2.245508e-07 -5.0361173e-08 -10.016635 0 Loop time of 5.34873 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 = -10.0165932569 -10.0166345118 -10.0166345118 Force two-norm initial, final = 0.0263864 1.67447e-08 Force max component initial, final = 0.0234387 4.97519e-09 Final line search alpha, max atom move = 0.5 2.48759e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.182 | 5.182 | 5.182 | 0.0 | 96.88 Neigh | 0.0093386 | 0.0093386 | 0.0093386 | 0.0 | 0.17 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.02 Other | | 0.1175 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 831229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831229 -10.015825 -10.015825 1.484997 -1.2577593 1.5836908 4.1290594 -10.015825 0 831300 -10.015834 -10.015834 0.13075432 -0.13431085 0.43768282 0.088890983 -10.015834 0 831400 -10.015834 -10.015834 0.0096152826 0.018585975 0.026475549 -0.016215677 -10.015834 0 831500 -10.015834 -10.015834 0.0034383873 0.0080357164 0.00078227718 0.0014971684 -10.015834 0 831600 -10.015834 -10.015834 -9.9976604e-05 -8.9376787e-05 0.00037315447 -0.00058370749 -10.015834 0 831700 -10.015834 -10.015834 -6.5720455e-06 1.9193006e-06 4.596421e-07 -2.2095079e-05 -10.015834 0 831800 -10.015834 -10.015834 -1.1734835e-06 -2.8299239e-07 -4.1092283e-07 -2.8265352e-06 -10.015834 0 831900 -10.015834 -10.015834 -4.5161897e-08 3.5358244e-08 2.1546225e-08 -1.9239016e-07 -10.015834 0 831933 -10.015834 -10.015834 5.8434481e-09 2.6081116e-08 2.1084347e-08 -2.9635119e-08 -10.015834 0 Loop time of 5.37161 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0158245447 -10.0158341289 -10.0158341289 Force two-norm initial, final = 0.01231 2.7568e-10 Force max component initial, final = 0.010819 8.04846e-11 Final line search alpha, max atom move = 0.5 4.02423e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2093 | 5.2093 | 5.2093 | 0.0 | 96.98 Neigh | 0.004741 | 0.004741 | 0.004741 | 0.0 | 0.09 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.02 Other | | 0.118 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 831933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831933 -10.015925 -10.015925 -0.22350312 -0.011966327 -0.18416501 -0.47437802 -10.015925 0 832000 -10.015925 -10.015925 0.0059128311 0.0045203284 -0.0030489842 0.016267149 -10.015925 0 832100 -10.015925 -10.015925 -0.00044902668 0.008446751 -0.0010160392 -0.0087777918 -10.015925 0 832200 -10.015925 -10.015925 -0.00046935129 -0.00071539122 -0.0018081984 0.0011155358 -10.015925 0 832300 -10.015925 -10.015925 0.00108851 0.0021000069 0.0035557173 -0.0023901942 -10.015925 0 832400 -10.015925 -10.015925 8.7760029e-05 0.00019286608 0.00030200157 -0.00023158757 -10.015925 0 832429 -10.015925 -10.015925 -3.8955537e-05 -0.00010527254 -8.2833975e-05 7.1239903e-05 -10.015925 0 Loop time of 3.79134 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0159247332 -10.0159248327 -10.0159248327 Force two-norm initial, final = 0.00135591 4.24167e-07 Force max component initial, final = 0.00124304 2.7585e-07 Final line search alpha, max atom move = 1 2.7585e-07 Iterations, force evaluations = 496 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6796 | 3.6796 | 3.6796 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 0.72 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.01 Other | | 0.08393 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 832429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832429 -10.016894 -10.016894 -1.8880206 1.3240932 -1.9130814 -5.0750737 -10.016894 0 832500 -10.016908 -10.016908 -0.11732581 -0.18044962 0.0063885609 -0.17791639 -10.016908 0 832600 -10.016908 -10.016908 -0.0040354868 -0.0099550276 0.0054507154 -0.007602148 -10.016908 0 832700 -10.016908 -10.016908 0.010904739 0.04542541 -0.02416588 0.011454686 -10.016908 0 832800 -10.016908 -10.016908 -0.0014938635 -0.00075579956 0.0028699867 -0.0065957776 -10.016908 0 832900 -10.016908 -10.016908 -0.0013842323 -0.00040582089 -0.0015626673 -0.0021842088 -10.016908 0 833000 -10.016908 -10.016908 -0.00033043804 -0.00036409938 -0.00035493001 -0.00027228472 -10.016908 0 833100 -10.016908 -10.016908 -0.00020316603 -3.7597451e-06 -0.00052978441 -7.5953938e-05 -10.016908 0 833200 -10.016908 -10.016908 2.5521198e-05 7.7280924e-05 -9.0689054e-06 8.3515756e-06 -10.016908 0 833300 -10.016908 -10.016908 -4.1530203e-05 -7.2316982e-05 -6.2179741e-05 9.9061146e-06 -10.016908 0 833400 -10.016908 -10.016908 7.2143246e-08 2.5929257e-08 1.3723667e-07 5.3263813e-08 -10.016908 0 833420 -10.016908 -10.016908 2.6093078e-09 3.6979054e-09 7.9130876e-10 3.3387093e-09 -10.016908 0 Loop time of 7.65456 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168943144 -10.0169078516 -10.0169078516 Force two-norm initial, final = 0.0149234 1.57298e-11 Force max component initial, final = 0.0132984 9.68887e-12 Final line search alpha, max atom move = 1 9.68887e-12 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4279 | 7.4279 | 7.4279 | 0.0 | 97.04 Neigh | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.03 Comm | 0.05439 | 0.05439 | 0.05439 | 0.0 | 0.71 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.02 Other | | 0.1688 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 833420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833420 -10.018702 -10.018702 -3.3705094 2.5664897 -3.543304 -9.134714 -10.018702 0 833500 -10.018747 -10.018747 -0.21053805 -0.52105829 -0.24139019 0.13083433 -10.018747 0 833600 -10.018749 -10.018749 0.14122745 0.048355842 0.27093596 0.10439054 -10.018749 0 833700 -10.01875 -10.01875 -0.023166612 0.1417646 -0.074165204 -0.13709923 -10.01875 0 833800 -10.01875 -10.01875 -0.00035750849 0.007256927 -0.0045820034 -0.0037474491 -10.01875 0 833900 -10.01875 -10.01875 0.00035570016 0.0013632029 -0.0014350569 0.0011389545 -10.01875 0 834000 -10.01875 -10.01875 -0.00022497952 -0.00020742377 -0.00022848578 -0.000239029 -10.01875 0 834100 -10.01875 -10.01875 2.1712473e-06 -2.4723863e-05 1.237233e-05 1.8865275e-05 -10.01875 0 834141 -10.01875 -10.01875 2.2312199e-08 7.4175825e-07 9.5793631e-07 -1.632758e-06 -10.01875 0 Loop time of 5.65444 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0187023914 -10.0187498657 -10.0187498657 Force two-norm initial, final = 0.0270945 6.14204e-09 Force max component initial, final = 0.0239344 4.27817e-09 Final line search alpha, max atom move = 0.5 2.13908e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4794 | 5.4794 | 5.4794 | 0.0 | 96.90 Neigh | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 0.17 Comm | 0.040509 | 0.040509 | 0.040509 | 0.0 | 0.72 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.02 Other | | 0.1242 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 834141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834141 -10.021268 -10.021268 -4.8979372 3.6056218 -5.2455823 -13.053851 -10.021268 0 834200 -10.021356 -10.021356 0.11660911 -0.6731351 1.0824966 -0.059534127 -10.021356 0 834300 -10.021361 -10.021361 -0.313477 -0.19338661 -0.18126714 -0.56577725 -10.021361 0 834400 -10.021362 -10.021362 -0.060042241 -0.13805884 -0.026690999 -0.015376886 -10.021362 0 834500 -10.021362 -10.021362 -0.12491341 -0.074901523 -0.16339867 -0.13644003 -10.021362 0 834600 -10.021362 -10.021362 -0.0098135958 -0.0061189256 -0.012665291 -0.010656571 -10.021362 0 834700 -10.021362 -10.021362 -0.00011255561 0.00038313271 -0.00017161287 -0.00054918666 -10.021362 0 834800 -10.021362 -10.021362 8.1843039e-06 2.1164298e-05 1.6078807e-05 -1.2690194e-05 -10.021362 0 834818 -10.021362 -10.021362 -9.4158332e-07 -4.9008068e-06 -2.3547214e-06 4.4307782e-06 -10.021362 0 Loop time of 5.30711 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 = -10.0212680471 -10.0213622823 -10.0213622823 Force two-norm initial, final = 0.038819 2.23275e-08 Force max component initial, final = 0.0341987 1.2836e-08 Final line search alpha, max atom move = 1 1.2836e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.14 | 5.14 | 5.14 | 0.0 | 96.85 Neigh | 0.010755 | 0.010755 | 0.010755 | 0.0 | 0.20 Comm | 0.038132 | 0.038132 | 0.038132 | 0.0 | 0.72 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.1172 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 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 : 834818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834818 -10.024434 -10.024434 -5.9392175 4.8644719 -6.8659867 -15.816138 -10.024434 0 834900 -10.024572 -10.024572 -0.68042338 -1.9796658 -0.053149657 -0.0084546624 -10.024572 0 835000 -10.024574 -10.024574 -0.10555933 -0.13659083 -0.19281312 0.012725955 -10.024574 0 835100 -10.024574 -10.024574 -0.01840394 0.023645042 0.011265188 -0.09012205 -10.024574 0 835200 -10.024574 -10.024574 0.00058811782 0.0019805515 0.0098343421 -0.01005054 -10.024574 0 835300 -10.024574 -10.024574 -0.00021116352 -0.00068093251 -2.6405534e-05 7.3847492e-05 -10.024574 0 835400 -10.024574 -10.024574 0.00011081667 0.00011999217 0.00017947004 3.2987791e-05 -10.024574 0 835500 -10.024574 -10.024574 -2.0160577e-06 -1.5882313e-06 -3.0485266e-06 -1.4114153e-06 -10.024574 0 835544 -10.024574 -10.024574 -1.9404152e-08 -7.4185274e-08 -6.7582163e-08 8.3554983e-08 -10.024574 0 Loop time of 5.55575 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 = energy tolerance Energy initial, next-to-last, final = -10.0244335934 -10.0245744669 -10.0245744669 Force two-norm initial, final = 0.0478547 4.5695e-10 Force max component initial, final = 0.0414278 2.18869e-10 Final line search alpha, max atom move = 1 2.18869e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3837 | 5.3837 | 5.3837 | 0.0 | 96.90 Neigh | 0.0090334 | 0.0090334 | 0.0090334 | 0.0 | 0.16 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 0.72 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.1218 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 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 : 835544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835544 -10.027905 -10.027905 -6.3947326 6.2156366 -8.3754407 -17.024394 -10.027905 0 835600 -10.028068 -10.028068 -0.93606704 -0.85358839 -2.7627239 0.80811115 -10.028068 0 835700 -10.028072 -10.028072 -0.011956817 0.065306331 0.010362385 -0.11153917 -10.028072 0 835800 -10.028072 -10.028072 0.012928553 0.041959119 0.030449446 -0.033622905 -10.028072 0 835900 -10.028072 -10.028072 0.0014920092 0.012424987 0.067066471 -0.07501543 -10.028072 0 836000 -10.028072 -10.028072 0.0022955425 -0.0040782473 -0.0094069641 0.020371839 -10.028072 0 836100 -10.028072 -10.028072 0.0011217655 -0.0063843122 -0.0099084526 0.019658061 -10.028072 0 836200 -10.028072 -10.028072 -9.1348216e-06 -0.00012292596 -0.00015046249 0.00024598398 -10.028072 0 836250 -10.028072 -10.028072 -1.7286683e-07 -1.0175933e-05 -1.6290882e-05 2.5948214e-05 -10.028072 0 Loop time of 5.44781 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 = -10.0279049553 -10.0280717567 -10.0280717567 Force two-norm initial, final = 0.0532645 2.56297e-07 Force max component initial, final = 0.0445832 6.79564e-08 Final line search alpha, max atom move = 0.5 3.39782e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2677 | 5.2677 | 5.2677 | 0.0 | 96.69 Neigh | 0.020116 | 0.020116 | 0.020116 | 0.0 | 0.37 Comm | 0.039915 | 0.039915 | 0.039915 | 0.0 | 0.73 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.02 Other | | 0.1191 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 836250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836250 -10.031191 -10.031191 -6.0681575 7.5948045 -9.6577614 -16.141516 -10.031191 0 836300 -10.031335 -10.031335 -0.27919943 -0.61117475 -0.26894685 0.042523303 -10.031335 0 836400 -10.03134 -10.03134 -6.6296372e-05 -0.011771688 0.01286929 -0.0012964906 -10.03134 0 836500 -10.03134 -10.03134 -0.0071165547 -0.02252691 -0.026979593 0.028156839 -10.03134 0 836600 -10.03134 -10.03134 0.00016150035 4.0794396e-05 1.6089649e-05 0.000427617 -10.03134 0 836615 -10.03134 -10.03134 -1.4578957e-06 1.8641369e-05 -3.9283857e-05 1.6268801e-05 -10.03134 0 Loop time of 2.83643 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0311910745 -10.0313401041 -10.0313401041 Force two-norm initial, final = 0.0539607 3.76408e-07 Force max component initial, final = 0.0422616 1.02847e-07 Final line search alpha, max atom move = 0.5 5.14235e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7406 | 2.7406 | 2.7406 | 0.0 | 96.62 Neigh | 0.012327 | 0.012327 | 0.012327 | 0.0 | 0.43 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.06201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 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 : 836615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836615 -10.033553 -10.033553 -4.3602443 8.9180478 -10.5252 -11.473581 -10.033553 0 836700 -10.033629 -10.033629 -0.11956059 0.3669853 -0.76027068 0.034603625 -10.033629 0 836800 -10.03363 -10.03363 0.017784212 0.15703476 -0.0054405165 -0.098241605 -10.03363 0 836900 -10.033631 -10.033631 -0.031865719 -0.050748134 0.025183876 -0.070032899 -10.033631 0 837000 -10.033631 -10.033631 -0.0079261314 -0.014956254 0.0062571847 -0.015079325 -10.033631 0 837100 -10.033631 -10.033631 -0.0013164496 -0.00062587441 -0.0031426407 -0.00018083373 -10.033631 0 837200 -10.033631 -10.033631 -1.3056338e-05 -1.746468e-05 1.7913887e-06 -2.3495722e-05 -10.033631 0 837300 -10.033631 -10.033631 -7.9069621e-07 -6.24394e-07 -1.6630125e-06 -8.4682149e-08 -10.033631 0 837312 -10.033631 -10.033631 -4.085453e-07 6.8307774e-08 -5.4978028e-07 -7.4416338e-07 -10.033631 0 Loop time of 5.39794 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0335525606 -10.0336306265 -10.0336306265 Force two-norm initial, final = 0.0474536 3.02238e-09 Force max component initial, final = 0.0300337 1.94804e-09 Final line search alpha, max atom move = 1 1.94804e-09 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2291 | 5.2291 | 5.2291 | 0.0 | 96.87 Neigh | 0.0096443 | 0.0096443 | 0.0096443 | 0.0 | 0.18 Comm | 0.039304 | 0.039304 | 0.039304 | 0.0 | 0.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.02 Other | | 0.1188 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837312 -10.034026 -10.034026 -0.72856785 10.416439 -10.584361 -2.0177815 -10.034026 0 837400 -10.034036 -10.034036 -0.044199459 -0.18877906 0.078603999 -0.022423312 -10.034036 0 837500 -10.034036 -10.034036 -0.00022056268 -0.032589173 0.024849193 0.0070782921 -10.034036 0 837600 -10.034036 -10.034036 -0.00055487827 0.001121265 0.0015508684 -0.0043367682 -10.034036 0 837700 -10.034036 -10.034036 0.00038373894 0.0031507449 0.00081796001 -0.0028174881 -10.034036 0 837800 -10.034036 -10.034036 -0.00045916302 0.00036179742 -0.00019539053 -0.001543896 -10.034036 0 837900 -10.034036 -10.034036 -6.9230117e-05 -6.0223434e-05 -5.7672414e-05 -8.9794501e-05 -10.034036 0 837996 -10.034036 -10.034036 -7.1952322e-07 -4.3573093e-07 -3.9612578e-07 -1.326713e-06 -10.034036 0 Loop time of 5.31147 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 = -10.0340262945 -10.0340359369 -10.0340359369 Force two-norm initial, final = 0.0392434 3.80658e-09 Force max component initial, final = 0.027702 3.47239e-09 Final line search alpha, max atom move = 1 3.47239e-09 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1566 | 5.1566 | 5.1566 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037646 | 0.037646 | 0.037646 | 0.0 | 0.71 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.1162 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 837996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837996 -10.031763 -10.031763 4.3152369 11.147671 -9.6098272 11.407867 -10.031763 0 838000 -10.03178 -10.03178 -9.2244687 -9.2604963 -14.910275 -3.5026352 -10.03178 0 838100 -10.031838 -10.031838 -0.0018749278 -0.0075108057 -0.0068678243 0.0087538467 -10.031838 0 838200 -10.031838 -10.031838 0.016269582 0.038385579 0.015197024 -0.0047738574 -10.031838 0 838300 -10.031838 -10.031838 0.01331168 0.0019984596 0.019442404 0.018494175 -10.031838 0 838400 -10.031838 -10.031838 0.0034776044 0.0065535239 -0.00089587164 0.0047751609 -10.031838 0 838500 -10.031838 -10.031838 4.1326151e-05 7.5469542e-05 1.0461826e-05 3.8047084e-05 -10.031838 0 838600 -10.031838 -10.031838 7.8645232e-05 1.1485871e-05 0.00013550711 8.8942712e-05 -10.031838 0 838700 -10.031838 -10.031838 3.0543108e-07 -3.5022901e-06 -1.5666161e-05 2.0084744e-05 -10.031838 0 838766 -10.031838 -10.031838 3.5971722e-07 3.6276382e-07 3.839295e-07 3.3245835e-07 -10.031838 0 Loop time of 5.96136 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 = -10.031763082 -10.0318384364 -10.0318384364 Force two-norm initial, final = 0.0492285 1.94735e-09 Force max component initial, final = 0.0298566 1.00522e-09 Final line search alpha, max atom move = 0.5 5.02608e-10 Iterations, force evaluations = 770 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7814 | 5.7814 | 5.7814 | 0.0 | 96.98 Neigh | 0.0046983 | 0.0046983 | 0.0046983 | 0.0 | 0.08 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.72 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.1314 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 838766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838766 -10.026556 -10.026556 10.013593 10.779383 -7.9544958 27.215893 -10.026556 0 838800 -10.026902 -10.026902 0.007688882 -0.61988355 1.0770293 -0.4340791 -10.026902 0 838900 -10.026925 -10.026925 0.0088201286 -0.071944286 0.094358049 0.0040466225 -10.026925 0 839000 -10.026925 -10.026925 0.060827413 0.17109905 -0.033073287 0.044456472 -10.026925 0 839100 -10.026925 -10.026925 -0.020757303 -0.037282235 -0.0094522706 -0.015537404 -10.026925 0 839200 -10.026925 -10.026925 -0.0022378853 -0.00091113141 -0.0022103424 -0.003592182 -10.026925 0 839300 -10.026925 -10.026925 -0.0021829028 -0.0022163184 -0.0052302455 0.00089785554 -10.026925 0 839400 -10.026925 -10.026925 -0.00012392885 -0.0010523472 0.0030268537 -0.002346293 -10.026925 0 839500 -10.026925 -10.026925 7.283788e-05 -0.00070100041 0.0008051827 0.00011433135 -10.026925 0 839600 -10.026925 -10.026925 -0.00012625534 -0.00036864503 7.3514754e-05 -8.3635757e-05 -10.026925 0 839682 -10.026925 -10.026925 -2.4985332e-06 6.7972328e-06 -1.2686257e-05 -1.6065756e-06 -10.026925 0 Loop time of 7.01938 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 = -10.0265564727 -10.0269249213 -10.0269249213 Force two-norm initial, final = 0.0810622 4.51816e-08 Force max component initial, final = 0.071239 3.32244e-08 Final line search alpha, max atom move = 1 3.32244e-08 Iterations, force evaluations = 916 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7983 | 6.7983 | 6.7983 | 0.0 | 96.85 Neigh | 0.014676 | 0.014676 | 0.014676 | 0.0 | 0.21 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.73 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.02 Other | | 0.1541 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839682 -10.019107 -10.019107 14.624471 9.0317596 -5.8790828 40.720738 -10.019107 0 839700 -10.019763 -10.019763 -1.0959558 -1.7691378 -1.3410089 -0.17772073 -10.019763 0 839800 -10.019885 -10.019885 0.042908472 0.10172184 -0.05946707 0.086470648 -10.019885 0 839900 -10.019885 -10.019885 -0.09571433 -0.16918852 0.036754757 -0.15470923 -10.019885 0 840000 -10.019885 -10.019885 0.02195448 0.02812097 0.010402727 0.027339742 -10.019885 0 840100 -10.019886 -10.019886 0.00050265854 -0.021270788 -0.0016500072 0.024428771 -10.019886 0 840200 -10.019886 -10.019886 -0.0027328733 -0.0026041465 -0.0045249424 -0.0010695309 -10.019886 0 840300 -10.019886 -10.019886 -0.0056203622 -0.0029334038 -0.0076840881 -0.0062435948 -10.019886 0 840400 -10.019886 -10.019886 1.0009558e-05 -0.00074633458 0.00063061933 0.00014574392 -10.019886 0 840500 -10.019886 -10.019886 6.5617256e-05 1.4998413e-05 9.5945034e-05 8.5908323e-05 -10.019886 0 840600 -10.019886 -10.019886 0.00011629386 1.9958938e-05 0.00021302453 0.0001158981 -10.019886 0 840627 -10.019886 -10.019886 -1.2411953e-05 2.1360956e-06 -2.5113854e-05 -1.42581e-05 -10.019886 0 Loop time of 7.39257 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 = -10.0191065892 -10.0198855032 -10.0198855032 Force two-norm initial, final = 0.11297 8.32603e-08 Force max component initial, final = 0.106623 6.57956e-08 Final line search alpha, max atom move = 1 6.57956e-08 Iterations, force evaluations = 945 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1427 | 7.1427 | 7.1427 | 0.0 | 96.62 Neigh | 0.032051 | 0.032051 | 0.032051 | 0.0 | 0.43 Comm | 0.054587 | 0.054587 | 0.054587 | 0.0 | 0.74 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.1619 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 840627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840627 -10.010556 -10.010556 17.667716 6.7354345 -3.8689173 50.136631 -10.010556 0 840700 -10.011657 -10.011657 -0.51304374 -0.52093348 -0.60074808 -0.41744966 -10.011657 0 840800 -10.011669 -10.011669 0.15959402 -0.068955403 0.22761844 0.32011902 -10.011669 0 840900 -10.011669 -10.011669 0.080967035 -0.1602247 0.0066683062 0.3964575 -10.011669 0 841000 -10.01167 -10.01167 0.19478096 -0.087044884 0.32366701 0.34772075 -10.01167 0 841100 -10.01167 -10.01167 0.012787986 0.026583078 -0.001653365 0.013434245 -10.01167 0 841200 -10.01167 -10.01167 0.0051289028 0.007107791 0.0019909814 0.0062879359 -10.01167 0 841300 -10.01167 -10.01167 0.00062357526 0.00070535522 0.0011594699 5.9005978e-06 -10.01167 0 841400 -10.01167 -10.01167 0.0014159597 0.0035703656 0.0006525852 2.4928282e-05 -10.01167 0 841500 -10.01167 -10.01167 -5.2073959e-05 -0.00017995185 -5.4242373e-06 2.9154215e-05 -10.01167 0 841600 -10.01167 -10.01167 -7.8241018e-06 -2.0503088e-06 -1.2062199e-05 -9.3597976e-06 -10.01167 0 841685 -10.01167 -10.01167 -1.2624038e-06 -1.9399722e-06 -8.6432473e-07 -9.8291432e-07 -10.01167 0 Loop time of 8.11648 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 = -10.010555861 -10.0116703926 -10.0116703926 Force two-norm initial, final = 0.136159 6.27729e-09 Force max component initial, final = 0.131337 5.08528e-09 Final line search alpha, max atom move = 1 5.08528e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8415 | 7.8415 | 7.8415 | 0.0 | 96.61 Neigh | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.42 Comm | 0.06023 | 0.06023 | 0.06023 | 0.0 | 0.74 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.02 Other | | 0.1787 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 841685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841685 -10.001937 -10.001937 18.524839 4.0260116 -2.3550009 53.903507 -10.001937 0 841700 -10.002952 -10.002952 3.2484369 -4.2776957 1.1530302 12.869976 -10.002952 0 841800 -10.003169 -10.003169 0.6074008 0.63698494 2.8496725 -1.6644551 -10.003169 0 841900 -10.003177 -10.003177 -0.016794891 -0.02734661 0.15062218 -0.17366025 -10.003177 0 842000 -10.003177 -10.003177 0.019855631 0.033216021 -0.010354324 0.036705196 -10.003177 0 842100 -10.003177 -10.003177 0.00048399738 0.00054881659 -0.00054808643 0.001451262 -10.003177 0 842200 -10.003177 -10.003177 0.00032566597 0.00029163233 0.00046872028 0.00021664529 -10.003177 0 842300 -10.003177 -10.003177 -6.8325505e-07 -2.4117017e-06 6.4686265e-06 -6.10669e-06 -10.003177 0 842400 -10.003177 -10.003177 4.7724334e-08 1.1523657e-08 8.8495821e-08 4.3153526e-08 -10.003177 0 842411 -10.003177 -10.003177 7.8661905e-10 5.8108633e-10 1.3024698e-09 4.7630101e-10 -10.003177 0 Loop time of 5.55942 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 = -10.0019374969 -10.0031771395 -10.0031771395 Force two-norm initial, final = 0.14524 1.89633e-11 Force max component initial, final = 0.141287 4.40387e-12 Final line search alpha, max atom move = 0.5 2.20194e-12 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3587 | 5.3587 | 5.3587 | 0.0 | 96.39 Neigh | 0.036092 | 0.036092 | 0.036092 | 0.0 | 0.65 Comm | 0.041635 | 0.041635 | 0.041635 | 0.0 | 0.75 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.1219 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 842411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842411 -9.9938229 -9.9938229 18.018861 1.8175061 -1.3064775 53.545555 -9.9938229 0 842500 -9.9950129 -9.9950129 0.056331899 1.3136257 0.19744912 -1.3420791 -9.9950129 0 842600 -9.995016 -9.995016 -0.071509839 -0.14687665 0.05767252 -0.12532538 -9.995016 0 842700 -9.9950161 -9.9950161 0.035975226 0.17708553 -0.073059829 0.0038999782 -9.9950161 0 842800 -9.9950162 -9.9950162 -0.012260899 -0.0079987049 -0.0090265857 -0.019757406 -9.9950162 0 842900 -9.9950162 -9.9950162 -4.8165172e-06 4.5950649e-05 -0.00014329425 8.2894049e-05 -9.9950162 0 843000 -9.9950162 -9.9950162 2.101187e-05 4.4955761e-05 4.4519166e-05 -2.6439318e-05 -9.9950162 0 843100 -9.9950162 -9.9950162 -1.9223174e-06 -2.8558004e-06 -1.6895904e-06 -1.2215613e-06 -9.9950162 0 843200 -9.9950162 -9.9950162 -4.6166508e-08 -1.0237218e-07 -5.4522781e-08 1.8395434e-08 -9.9950162 0 843300 -9.9950162 -9.9950162 -2.0598874e-09 -4.1210318e-09 1.8655387e-09 -3.9241691e-09 -9.9950162 0 843315 -9.9950162 -9.9950162 1.333932e-09 1.5806321e-09 -4.9626724e-09 7.3838362e-09 -9.9950162 0 Loop time of 6.9562 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99382288165 -9.99501623523 -9.99501623523 Force two-norm initial, final = 0.143851 2.39689e-11 Force max component initial, final = 0.140436 1.93646e-11 Final line search alpha, max atom move = 1 1.93646e-11 Iterations, force evaluations = 904 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 96.65 Neigh | 0.02708 | 0.02708 | 0.02708 | 0.0 | 0.39 Comm | 0.051321 | 0.051321 | 0.051321 | 0.0 | 0.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.02 Other | | 0.1532 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843315 -9.9865074 -9.9865074 16.612815 0.12872283 -0.61770806 50.32743 -9.9865074 0 843400 -9.9875384 -9.9875384 0.19502399 0.22498185 0.13700637 0.22308375 -9.9875384 0 843500 -9.9875502 -9.9875502 0.06259403 0.11639863 0.056954519 0.014428937 -9.9875502 0 843600 -9.9875505 -9.9875505 0.052887651 -0.00068814288 0.049276928 0.11007417 -9.9875505 0 843700 -9.9875506 -9.9875506 0.011494144 0.020209851 0.017845196 -0.0035726156 -9.9875506 0 843800 -9.9875506 -9.9875506 2.9578117e-06 -0.00036122416 0.0011973422 -0.00082724462 -9.9875506 0 843900 -9.9875506 -9.9875506 -6.940364e-05 -0.00021516613 0.00032934072 -0.0003223855 -9.9875506 0 844000 -9.9875506 -9.9875506 -4.6403381e-06 -6.7177361e-06 -4.8824617e-07 -6.715032e-06 -9.9875506 0 844035 -9.9875506 -9.9875506 -1.4854671e-08 3.4169311e-08 -5.1754428e-09 -7.355788e-08 -9.9875506 0 Loop time of 5.5238 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98650742728 -9.98755062348 -9.98755062348 Force two-norm initial, final = 0.135082 3.20493e-09 Force max component initial, final = 0.132079 5.53577e-10 Final line search alpha, max atom move = 0.5 2.76789e-10 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3299 | 5.3299 | 5.3299 | 0.0 | 96.49 Neigh | 0.030702 | 0.030702 | 0.030702 | 0.0 | 0.56 Comm | 0.041065 | 0.041065 | 0.041065 | 0.0 | 0.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.1211 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 29 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 : 844035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844035 -9.9801017 -9.9801017 14.756561 -0.94247541 -0.26050664 45.472665 -9.9801017 0 844100 -9.9809318 -9.9809318 0.94661785 1.6158567 0.49344763 0.73054922 -9.9809318 0 844200 -9.9809491 -9.9809491 0.036436263 0.16611539 0.02767916 -0.084485762 -9.9809491 0 844300 -9.9809494 -9.9809494 0.052832164 0.012551172 0.058787807 0.087157512 -9.9809494 0 844400 -9.9809498 -9.9809498 -0.0037996713 -0.013125246 -0.010897596 0.012623828 -9.9809498 0 844500 -9.9809498 -9.9809498 0.0046360408 -0.011520543 0.0044517333 0.020976932 -9.9809498 0 844600 -9.9809498 -9.9809498 -0.002218948 -0.001129267 -0.0019375258 -0.0035900514 -9.9809498 0 844700 -9.9809498 -9.9809498 0.002030704 0.003264457 0.0024283165 0.00039933852 -9.9809498 0 844776 -9.9809498 -9.9809498 -0.00017495312 -0.00017705271 -0.00013517022 -0.00021263642 -9.9809498 0 Loop time of 5.652 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98010168179 -9.98094981263 -9.98094981263 Force two-norm initial, final = 0.12206 8.41499e-07 Force max component initial, final = 0.119412 5.58375e-07 Final line search alpha, max atom move = 1 5.58375e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4551 | 5.4551 | 5.4551 | 0.0 | 96.52 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 0.51 Comm | 0.042422 | 0.042422 | 0.042422 | 0.0 | 0.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.02 Other | | 0.1245 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844776 -9.9807011 -9.9807011 0.53213778 0.1214526 -0.09928017 1.5742409 -9.9807011 0 844800 -9.9807022 -9.9807022 -0.035030233 0.11159427 -0.13483028 -0.081854681 -9.9807022 0 844900 -9.9807023 -9.9807023 0.016764527 0.024635097 0.018168837 0.007489646 -9.9807023 0 845000 -9.9807023 -9.9807023 0.0036695887 0.011409026 0.012090916 -0.012491176 -9.9807023 0 845100 -9.9807023 -9.9807023 -0.0041811269 -0.0018142757 0.0034206688 -0.014149774 -9.9807023 0 845200 -9.9807023 -9.9807023 4.1206591e-05 0.0022856681 6.7962666e-05 -0.002230011 -9.9807023 0 845300 -9.9807023 -9.9807023 -0.00070407243 -0.00048944549 -0.00094423497 -0.00067853683 -9.9807023 0 845400 -9.9807023 -9.9807023 3.1587688e-06 -9.3054324e-06 1.3881615e-05 4.9001239e-06 -9.9807023 0 845480 -9.9807023 -9.9807023 -1.5234146e-08 -7.452547e-08 3.6210493e-08 -7.3874607e-09 -9.9807023 0 Loop time of 5.4093 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98070114605 -9.9807023097 -9.9807023097 Force two-norm initial, final = 0.00424482 9.6475e-10 Force max component initial, final = 0.00413634 2.41916e-10 Final line search alpha, max atom move = 0.5 1.20958e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2507 | 5.2507 | 5.2507 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Other | | 0.1191 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 845480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845480 -9.974355 -9.974355 12.728076 -1.6076376 -0.078447637 39.870313 -9.974355 0 845500 -9.9749233 -9.9749233 -11.455639 -16.48426 -11.362114 -6.5205427 -9.9749233 0 845600 -9.9750087 -9.9750087 -0.14755682 -0.17331325 -0.018750772 -0.25060643 -9.9750087 0 845700 -9.9750092 -9.9750092 -0.0091415309 -0.0881844 -0.10961035 0.17037016 -9.9750092 0 845800 -9.9750096 -9.9750096 -0.039916478 -0.1524833 0.11116326 -0.078429398 -9.9750096 0 845900 -9.97501 -9.97501 0.0095968904 0.003871164 0.012632243 0.012287265 -9.97501 0 846000 -9.97501 -9.97501 -0.0015969231 -0.0015639667 -0.00029894002 -0.0029278626 -9.97501 0 846100 -9.97501 -9.97501 1.0703064e-05 3.8176126e-05 -3.6607384e-05 3.054045e-05 -9.97501 0 846186 -9.97501 -9.97501 8.1303654e-10 4.7239963e-08 -2.2720292e-08 -2.2080561e-08 -9.97501 0 Loop time of 5.49767 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 = -9.97435501184 -9.97500995818 -9.97500995818 Force two-norm initial, final = 0.107083 2.63407e-09 Force max component initial, final = 0.104762 7.35595e-10 Final line search alpha, max atom move = 0.5 3.67798e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3091 | 5.3091 | 5.3091 | 0.0 | 96.57 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 0.47 Comm | 0.040484 | 0.040484 | 0.040484 | 0.0 | 0.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Other | | 0.121 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 846186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846186 -9.9697258 -9.9697258 10.757574 -1.8289386 0.038699094 34.062961 -9.9697258 0 846200 -9.9701133 -9.9701133 0.38236194 -3.5294038 4.3933679 0.28312176 -9.9701133 0 846300 -9.9702034 -9.9702034 -0.52333967 -0.62108675 -0.54193394 -0.40699833 -9.9702034 0 846400 -9.9702065 -9.9702065 0.051860644 0.054803052 0.13796753 -0.037188648 -9.9702065 0 846500 -9.9702067 -9.9702067 0.13167313 0.20282019 0.099271269 0.09292792 -9.9702067 0 846600 -9.9702068 -9.9702068 -0.005526956 -0.012612752 0.00052035931 -0.0044884756 -9.9702068 0 846700 -9.9702068 -9.9702068 0.0083810476 0.0084771958 0.0090544731 0.0076114738 -9.9702068 0 846800 -9.9702068 -9.9702068 -0.00011888454 -0.00021192743 2.7946902e-05 -0.0001726731 -9.9702068 0 846890 -9.9702068 -9.9702068 1.2725377e-05 -2.0633888e-06 9.12075e-07 3.9327446e-05 -9.9702068 0 Loop time of 5.40162 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.969725808 -9.97020680777 -9.97020680777 Force two-norm initial, final = 0.0915343 1.29828e-07 Force max component initial, final = 0.0895488 1.03389e-07 Final line search alpha, max atom move = 0.5 5.16943e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2176 | 5.2176 | 5.2176 | 0.0 | 96.59 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 0.44 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.1189 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 846890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846890 -9.9659184 -9.9659184 8.8296585 -1.8376826 0.092315849 28.234342 -9.9659184 0 846900 -9.9661835 -9.9661835 -5.5689009 -3.6112675 -9.7646726 -3.3307626 -9.9661835 0 847000 -9.9662507 -9.9662507 -0.13283529 0.47040656 -0.94898309 0.080070677 -9.9662507 0 847100 -9.9662521 -9.9662521 -0.032610973 -0.06854358 -0.072519422 0.043230082 -9.9662521 0 847200 -9.9662524 -9.9662524 0.026424811 0.0044654905 0.049640139 0.025168803 -9.9662524 0 847300 -9.9662525 -9.9662525 0.048052075 0.039772617 0.079401826 0.024981781 -9.9662525 0 847400 -9.9662525 -9.9662525 -0.012356304 -0.02332363 -0.010164016 -0.0035812665 -9.9662525 0 847500 -9.9662525 -9.9662525 0.0062896217 0.0047263735 0.014501279 -0.00035878781 -9.9662525 0 847600 -9.9662525 -9.9662525 0.010227218 0.016669077 0.0022813138 0.011731265 -9.9662525 0 847700 -9.9662525 -9.9662525 0.00061605209 -0.00047428875 0.00080126225 0.0015211828 -9.9662525 0 847800 -9.9662525 -9.9662525 -0.0003965729 -0.0013658304 -1.8487069e-05 0.00019459873 -9.9662525 0 847804 -9.9662525 -9.9662525 -0.0002188711 -0.00057027855 8.1828323e-05 -0.00016816307 -9.9662525 0 Loop time of 7.02923 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96591843693 -9.96625247429 -9.96625247429 Force two-norm initial, final = 0.0759215 1.65508e-06 Force max component initial, final = 0.0742591 1.50052e-06 Final line search alpha, max atom move = 1 1.50052e-06 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8084 | 6.8084 | 6.8084 | 0.0 | 96.86 Neigh | 0.013539 | 0.013539 | 0.013539 | 0.0 | 0.19 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 0.73 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.02 Other | | 0.1549 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 847804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847804 -9.9628833 -9.9628833 7.0357356 -1.6200926 0.15458692 22.572713 -9.9628833 0 847900 -9.9630968 -9.9630968 0.15630318 0.41637298 0.098931874 -0.046395303 -9.9630968 0 848000 -9.9630985 -9.9630985 0.14625828 0.17303751 -0.010503557 0.2762409 -9.9630985 0 848100 -9.963099 -9.963099 -0.14144597 -0.14854587 -0.0019602233 -0.27383182 -9.963099 0 848200 -9.9630995 -9.9630995 0.013757289 -0.0060819312 0.015712239 0.031641558 -9.9630995 0 848300 -9.9630996 -9.9630996 0.0041204186 0.0052619422 -0.0035364112 0.010635725 -9.9630996 0 848400 -9.9630996 -9.9630996 0.0021165968 0.0019095526 0.002661065 0.0017791729 -9.9630996 0 848500 -9.9630996 -9.9630996 -9.1681328e-05 0.0001386168 0.00090881376 -0.0013224745 -9.9630996 0 848600 -9.9630996 -9.9630996 -0.00036774313 -0.00037170595 -0.00037306658 -0.00035845687 -9.9630996 0 848700 -9.9630996 -9.9630996 2.9322569e-05 5.6115565e-05 4.7788475e-05 -1.5936334e-05 -9.9630996 0 848800 -9.9630996 -9.9630996 1.1200028e-06 -7.6286134e-06 -7.2938026e-06 1.8282424e-05 -9.9630996 0 848855 -9.9630996 -9.9630996 -8.209561e-06 6.7694832e-06 5.3137983e-06 -3.6711965e-05 -9.9630996 0 Loop time of 8.10994 on 1 procs for 1051 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96288328449 -9.96309955395 -9.96309955395 Force two-norm initial, final = 0.0607262 1.01073e-07 Force max component initial, final = 0.0593911 9.65937e-08 Final line search alpha, max atom move = 1 9.65937e-08 Iterations, force evaluations = 1051 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8557 | 7.8557 | 7.8557 | 0.0 | 96.87 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 0.18 Comm | 0.059397 | 0.059397 | 0.059397 | 0.0 | 0.73 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.02 Other | | 0.1789 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 848855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848855 -9.960585 -9.960585 5.1465555 -1.6215393 0.048935329 17.01227 -9.960585 0 848900 -9.960705 -9.960705 0.14718035 0.18316632 0.10383326 0.15454145 -9.960705 0 849000 -9.9607102 -9.9607102 0.0092049689 -0.025568482 -0.042129262 0.095312651 -9.9607102 0 849100 -9.9607103 -9.9607103 0.00027712059 -0.00042885906 -0.0019526141 0.0032128349 -9.9607103 0 849200 -9.9607103 -9.9607103 2.8804004e-05 8.2841973e-05 4.8628267e-05 -4.5058227e-05 -9.9607103 0 849220 -9.9607103 -9.9607103 1.1016772e-06 1.6821497e-06 9.6604643e-07 6.5683542e-07 -9.9607103 0 Loop time of 2.80178 on 1 procs for 365 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96058499955 -9.96071027445 -9.96071027445 Force two-norm initial, final = 0.0458604 4.86235e-08 Force max component initial, final = 0.0447751 1.16832e-08 Final line search alpha, max atom move = 0.5 5.84158e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6995 | 2.6995 | 2.6995 | 0.0 | 96.35 Neigh | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.66 Comm | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.79 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Other | | 0.06121 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 849220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849220 -9.9589869 -9.9589869 3.6430859 -0.95507562 0.017234399 11.867099 -9.9589869 0 849300 -9.9590482 -9.9590482 -0.018571926 0.013081932 -0.00011071683 -0.068686993 -9.9590482 0 849400 -9.9590484 -9.9590484 0.082253321 0.085567236 0.054237165 0.10695556 -9.9590484 0 849500 -9.9590484 -9.9590484 0.013031017 0.059622338 0.002108297 -0.022637586 -9.9590484 0 849600 -9.9590485 -9.9590485 -0.0016380097 0.0015656025 0.0048467097 -0.011326341 -9.9590485 0 849700 -9.9590485 -9.9590485 0.0029538014 0.0028322149 0.0043586669 0.0016705224 -9.9590485 0 849800 -9.9590485 -9.9590485 0.00088039638 -0.0032926501 0.0042847907 0.0016490486 -9.9590485 0 849900 -9.9590485 -9.9590485 -0.00027099572 -0.00053704691 -3.3210538e-05 -0.00024272972 -9.9590485 0 849926 -9.9590485 -9.9590485 -4.7732928e-09 -1.24023e-06 -3.6408222e-07 1.5899923e-06 -9.9590485 0 Loop time of 5.40574 on 1 procs for 706 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 = -9.9589869054 -9.95904845875 -9.95904845875 Force two-norm initial, final = 0.0319461 2.44413e-07 Force max component initial, final = 0.0312408 6.83425e-08 Final line search alpha, max atom move = 0.5 3.41712e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2372 | 5.2372 | 5.2372 | 0.0 | 96.88 Neigh | 0.0077608 | 0.0077608 | 0.0077608 | 0.0 | 0.14 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 0.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1203 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849926 -9.9580622 -9.9580622 2.1240105 -0.48769499 0.043656964 6.8160696 -9.9580622 0 850000 -9.9580823 -9.9580823 0.029104569 0.25956934 -0.058454076 -0.11380155 -9.9580823 0 850100 -9.9580828 -9.9580828 0.10696464 0.10768519 0.012050504 0.20115823 -9.9580828 0 850200 -9.958083 -9.958083 0.028344007 0.069330242 -0.030858851 0.04656063 -9.958083 0 850300 -9.9580832 -9.9580832 0.035822472 0.049913144 0.040766293 0.016787978 -9.9580832 0 850400 -9.9580832 -9.9580832 0.010517834 0.0017555405 0.010284285 0.019513678 -9.9580832 0 850500 -9.9580832 -9.9580832 0.0012990402 0.0081718038 -0.0017633552 -0.0025113281 -9.9580832 0 850600 -9.9580832 -9.9580832 -5.4018621e-05 -0.0010655782 0.00032859845 0.00057492384 -9.9580832 0 850637 -9.9580832 -9.9580832 6.6869662e-07 5.2195702e-05 -0.00012145591 7.1266293e-05 -9.9580832 0 Loop time of 5.47781 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 = -9.95806224925 -9.95808319073 -9.95808319073 Force two-norm initial, final = 0.0183383 8.47489e-07 Force max component initial, final = 0.0179467 3.19824e-07 Final line search alpha, max atom move = 0.5 1.59912e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3101 | 5.3101 | 5.3101 | 0.0 | 96.94 Neigh | 0.0060489 | 0.0060489 | 0.0060489 | 0.0 | 0.11 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 0.72 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.1211 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 850637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850637 -9.957805 -9.957805 0.4025648 -0.42530812 -0.021326913 1.6543294 -9.957805 0 850700 -9.9578066 -9.9578066 0.036639553 -0.017902408 0.055434085 0.072386981 -9.9578066 0 850800 -9.9578066 -9.9578066 0.0025243792 0.0017858397 0.0030864597 0.0027008382 -9.9578066 0 850900 -9.9578066 -9.9578066 0.0040225743 0.0071210628 0.010149355 -0.0052026947 -9.9578066 0 850991 -9.9578066 -9.9578066 -1.5311557e-05 -0.00020234368 0.00010893705 4.7471953e-05 -9.9578066 0 Loop time of 2.71087 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95780504923 -9.95780658908 -9.95780658908 Force two-norm initial, final = 0.00460645 7.20437e-07 Force max component initial, final = 0.0043563 5.32841e-07 Final line search alpha, max atom move = 0.5 2.66421e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6311 | 2.6311 | 2.6311 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 0.72 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.01 Other | | 0.05985 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 850991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850991 -9.9582011 -9.9582011 -0.65383936 0.4210882 0.092796227 -2.4754025 -9.9582011 0 851000 -9.9582038 -9.9582038 -0.19323358 -1.0536176 0.54200408 -0.068087181 -9.9582038 0 851100 -9.9582044 -9.9582044 0.044302506 0.12781002 0.047619106 -0.042521608 -9.9582044 0 851200 -9.9582044 -9.9582044 -0.0076456179 0.0051460753 -0.031641216 0.0035582874 -9.9582044 0 851300 -9.9582044 -9.9582044 -0.00086601659 -0.0049088398 0.0045393069 -0.0022285169 -9.9582044 0 851400 -9.9582044 -9.9582044 0.00395066 0.0014982807 0.006102745 0.0042509543 -9.9582044 0 851460 -9.9582044 -9.9582044 0.0012382267 0.00050464259 0.002830673 0.00037936444 -9.9582044 0 Loop time of 3.62593 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95820113357 -9.95820440183 -9.95820440183 Force two-norm initial, final = 0.00676677 8.23891e-06 Force max component initial, final = 0.00651855 7.45386e-06 Final line search alpha, max atom move = 1 7.45386e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5165 | 3.5165 | 3.5165 | 0.0 | 96.98 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.06 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Other | | 0.08028 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 851460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851460 -9.9592619 -9.9592619 -2.2630584 0.68776471 -0.057769744 -7.4191701 -9.9592619 0 851500 -9.9592862 -9.9592862 0.12356383 0.019796783 -0.015841231 0.36673593 -9.9592862 0 851600 -9.9592876 -9.9592876 -0.00060050397 0.0096702506 -0.0061466058 -0.0053251567 -9.9592876 0 851700 -9.9592876 -9.9592876 -0.00083475808 -0.00095787778 -0.003001551 0.0014551545 -9.9592876 0 851739 -9.9592876 -9.9592876 3.057273e-05 -0.00042261922 8.5900012e-06 0.00050574741 -9.9592876 0 Loop time of 2.08641 on 1 procs for 279 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95926192957 -9.95928760072 -9.95928760072 Force two-norm initial, final = 0.0199903 2.12496e-06 Force max component initial, final = 0.0195364 1.33175e-06 Final line search alpha, max atom move = 1 1.33175e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0198 | 2.0198 | 2.0198 | 0.0 | 96.81 Neigh | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 0.22 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 0.74 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Other | | 0.04629 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 851739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851739 -9.9610041 -9.9610041 -3.7962836 0.76788195 -0.19325233 -11.96348 -9.9610041 0 851800 -9.9610718 -9.9610718 0.18874722 0.0088885073 0.63308018 -0.075727027 -9.9610718 0 851900 -9.9610726 -9.9610726 -0.0043118694 -0.0077727081 0.0042524315 -0.0094153315 -9.9610726 0 852000 -9.9610726 -9.9610726 0.0066358064 -0.033130142 -0.0068713863 0.059908947 -9.9610726 0 852100 -9.9610726 -9.9610726 0.00027761998 -0.0010614726 -0.00080538531 0.0026997179 -9.9610726 0 852200 -9.9610726 -9.9610726 4.9012249e-05 0.0002080126 -0.00026498334 0.00020400748 -9.9610726 0 852212 -9.9610726 -9.9610726 0.00048847466 0.00050106297 0.00059139646 0.00037296455 -9.9610726 0 Loop time of 3.68007 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96100405154 -9.96107263753 -9.96107263753 Force two-norm initial, final = 0.0321727 2.31133e-06 Force max component initial, final = 0.0314992 1.55685e-06 Final line search alpha, max atom move = 1 1.55685e-06 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5649 | 3.5649 | 3.5649 | 0.0 | 96.87 Neigh | 0.0064206 | 0.0064206 | 0.0064206 | 0.0 | 0.17 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 0.73 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.02 Other | | 0.08117 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 852212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852212 -9.9634583 -9.9634583 -5.0728377 1.2135625 -0.089729469 -16.342346 -9.9634583 0 852300 -9.9635891 -9.9635891 -0.097404139 -0.90928505 0.27965432 0.33741831 -9.9635891 0 852400 -9.9635897 -9.9635897 -0.055468451 -0.036601323 -0.097951747 -0.031852283 -9.9635897 0 852500 -9.9635898 -9.9635898 0.0053783337 -0.0037863043 0.034150895 -0.01422959 -9.9635898 0 852600 -9.9635898 -9.9635898 -0.0075930675 -0.0064843961 -0.0049377804 -0.011357026 -9.9635898 0 852700 -9.9635898 -9.9635898 0.00085198109 0.00065304879 0.00080157934 0.0011013151 -9.9635898 0 852800 -9.9635898 -9.9635898 -0.0019500793 -0.0021081362 -0.0025958408 -0.0011462608 -9.9635898 0 852900 -9.9635898 -9.9635898 3.9509336e-06 5.0552166e-06 4.4925354e-06 2.3050488e-06 -9.9635898 0 852948 -9.9635898 -9.9635898 3.4288828e-08 4.200124e-07 -1.9857217e-07 -1.1857375e-07 -9.9635898 0 Loop time of 5.72606 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96345832417 -9.96358981135 -9.96358981135 Force two-norm initial, final = 0.0439798 2.70417e-09 Force max component initial, final = 0.0430204 1.10535e-09 Final line search alpha, max atom move = 1 1.10535e-09 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5472 | 5.5472 | 5.5472 | 0.0 | 96.88 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 0.19 Comm | 0.04148 | 0.04148 | 0.04148 | 0.0 | 0.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.1256 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 852948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852948 -9.9666629 -9.9666629 -6.3297003 1.6245791 0.056555873 -20.670236 -9.9666629 0 853000 -9.9668728 -9.9668728 -0.12085779 -0.15847445 -0.16642281 -0.037676104 -9.9668728 0 853100 -9.9668762 -9.9668762 -0.12517081 -0.31403082 0.079208597 -0.1406902 -9.9668762 0 853200 -9.966877 -9.966877 -0.11056268 -0.2791265 0.053365781 -0.10592733 -9.966877 0 853300 -9.9668774 -9.9668774 -0.042708237 0.059027805 -0.10918521 -0.077967309 -9.9668774 0 853400 -9.966878 -9.966878 -0.00053444709 0.00030033572 -4.4169373e-05 -0.0018595076 -9.966878 0 853500 -9.966878 -9.966878 0.00024339204 0.00020920708 0.00017917114 0.0003417979 -9.966878 0 853600 -9.966878 -9.966878 9.9042733e-05 -8.3381001e-05 0.00014776112 0.00023274808 -9.966878 0 853654 -9.966878 -9.966878 2.0253029e-07 -7.8560186e-08 3.3329796e-07 3.5285311e-07 -9.966878 0 Loop time of 5.4656 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 = -9.96666294528 -9.96687801534 -9.96687801534 Force two-norm initial, final = 0.0556479 2.40325e-08 Force max component initial, final = 0.0543993 4.86919e-09 Final line search alpha, max atom move = 0.5 2.4346e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2905 | 5.2905 | 5.2905 | 0.0 | 96.80 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 0.25 Comm | 0.039811 | 0.039811 | 0.039811 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.02 Other | | 0.1204 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 853654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853654 -9.970655 -9.970655 -7.8846591 1.5141973 -0.048646936 -25.119528 -9.970655 0 853700 -9.9709593 -9.9709593 0.73133569 -0.52997568 1.7621292 0.96185359 -9.9709593 0 853800 -9.9709736 -9.9709736 0.13554003 -0.25785626 0.72229945 -0.057823098 -9.9709736 0 853900 -9.9709772 -9.9709772 0.11906941 -0.1186855 0.14197134 0.3339224 -9.9709772 0 854000 -9.9709779 -9.9709779 -0.068117563 0.012577757 -0.15468868 -0.062241763 -9.9709779 0 854100 -9.9709783 -9.9709783 0.071380308 0.047213233 0.064537779 0.10238991 -9.9709783 0 854200 -9.9709783 -9.9709783 -0.0077229228 -0.0078756112 -0.0077490084 -0.0075441488 -9.9709783 0 854300 -9.9709783 -9.9709783 0.00057847569 0.0012309942 0.00083149265 -0.00032705978 -9.9709783 0 854360 -9.9709783 -9.9709783 -3.2644241e-07 7.212244e-07 2.188772e-06 -3.8893236e-06 -9.9709783 0 Loop time of 5.46736 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 = -9.97065497704 -9.97097827311 -9.97097827311 Force two-norm initial, final = 0.0675331 1.18249e-07 Force max component initial, final = 0.0660876 2.41209e-08 Final line search alpha, max atom move = 0.5 1.20604e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2886 | 5.2886 | 5.2886 | 0.0 | 96.73 Neigh | 0.017218 | 0.017218 | 0.017218 | 0.0 | 0.31 Comm | 0.039935 | 0.039935 | 0.039935 | 0.0 | 0.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Other | | 0.1205 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48136 ave 48136 max 48136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48136 Ave neighs/atom = 414.966 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854360 -9.9754825 -9.9754825 -9.3538904 1.4223682 -0.048239698 -29.4358 -9.9754825 0 854400 -9.9759053 -9.9759053 -0.14505371 0.064368639 -0.43186978 -0.06766 -9.9759053 0 854500 -9.9759324 -9.9759324 0.25574269 0.48863302 0.28479539 -0.006200342 -9.9759324 0 854600 -9.9759339 -9.9759339 0.033229726 0.001364096 0.13843063 -0.040105546 -9.9759339 0 854700 -9.9759346 -9.9759346 0.073814557 0.034285064 -0.013327431 0.20048604 -9.9759346 0 854800 -9.9759351 -9.9759351 -0.0023449619 -0.017647285 -0.0077761436 0.018388543 -9.9759351 0 854900 -9.9759351 -9.9759351 6.9391543e-05 -0.00067196855 -0.0016361213 0.0025162645 -9.9759351 0 855000 -9.9759351 -9.9759351 -0.00026101514 0.00041771964 0.00034121865 -0.0015419837 -9.9759351 0 855100 -9.9759351 -9.9759351 -0.00024098487 -0.00018778482 -0.00092940469 0.0003942349 -9.9759351 0 855200 -9.9759351 -9.9759351 0.00015280732 0.00020348846 -1.0525729e-05 0.00026545924 -9.9759351 0 855300 -9.9759351 -9.9759351 6.3232486e-05 0.00021011252 4.8812592e-05 -6.9227653e-05 -9.9759351 0 855400 -9.9759351 -9.9759351 -0.00016883788 -0.00024303099 -4.8533445e-05 -0.0002149492 -9.9759351 0 855403 -9.9759351 -9.9759351 -4.9264053e-05 -6.7560482e-06 -0.00013163535 -9.4007644e-06 -9.9759351 0 Loop time of 8.02656 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97548250713 -9.97593511447 -9.97593511447 Force two-norm initial, final = 0.0790809 3.72283e-07 Force max component initial, final = 0.0774129 3.46045e-07 Final line search alpha, max atom move = 1 3.46045e-07 Iterations, force evaluations = 1043 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7544 | 7.7544 | 7.7544 | 0.0 | 96.61 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 0.42 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.74 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.02 Other | | 0.1775 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 855403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855403 -9.9811846 -9.9811846 -10.781262 1.124935 0.051802033 -33.520523 -9.9811846 0 855500 -9.9817747 -9.9817747 -0.57091457 -0.34278702 -0.31977134 -1.0501854 -9.9817747 0 855600 -9.9817815 -9.9817815 -0.089693648 -0.49611908 -0.092503514 0.31954165 -9.9817815 0 855700 -9.9817838 -9.9817838 0.49597644 0.69358824 0.64964421 0.14469687 -9.9817838 0 855800 -9.9817858 -9.9817858 -0.023766018 -0.013904988 -0.028731552 -0.028661514 -9.9817858 0 855900 -9.9817858 -9.9817858 -0.045136853 -0.024575572 -0.076247369 -0.034587617 -9.9817858 0 856000 -9.9817858 -9.9817858 0.0022669275 -0.0026582379 -0.0081181311 0.017577152 -9.9817858 0 856100 -9.9817858 -9.9817858 0.0029376738 0.0014661143 0.004420534 0.0029263732 -9.9817858 0 856200 -9.9817858 -9.9817858 -0.00011065292 -0.00038442665 -9.2095054e-05 0.00014456294 -9.9817858 0 856300 -9.9817858 -9.9817858 -5.9968244e-08 -9.1320944e-08 -9.7319819e-09 -7.8851805e-08 -9.9817858 0 856377 -9.9817858 -9.9817858 1.229036e-08 1.8290508e-08 1.6183202e-08 2.3973702e-09 -9.9817858 0 Loop time of 7.58398 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98118464578 -9.98178581104 -9.98178581104 Force two-norm initial, final = 0.0900025 6.46762e-11 Force max component initial, final = 0.0881147 4.80514e-11 Final line search alpha, max atom move = 1 4.80514e-11 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3366 | 7.3366 | 7.3366 | 0.0 | 96.74 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 0.31 Comm | 0.055509 | 0.055509 | 0.055509 | 0.0 | 0.73 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.02 Other | | 0.1669 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 856377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856377 -9.9877763 -9.9877763 -12.150101 0.56089747 0.24029045 -37.251491 -9.9877763 0 856400 -9.9884431 -9.9884431 -0.25568714 -1.3742196 0.15564384 0.45151432 -9.9884431 0 856500 -9.9885282 -9.9885282 -0.31227599 -0.36631911 -0.4874808 -0.083028061 -9.9885282 0 856600 -9.9885372 -9.9885372 0.063625466 0.0033931777 0.023732274 0.16375095 -9.9885372 0 856700 -9.9885374 -9.9885374 0.036573847 0.046906709 0.080615575 -0.017800742 -9.9885374 0 856800 -9.9885374 -9.9885374 0.0011929051 -0.0003268049 0.00078829043 0.0031172299 -9.9885374 0 856900 -9.9885374 -9.9885374 0.0010982439 0.0012703897 0.0001891058 0.0018352361 -9.9885374 0 856990 -9.9885374 -9.9885374 -0.00030476756 -0.0003417781 -0.00063150957 5.8984986e-05 -9.9885374 0 Loop time of 4.74039 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98777634841 -9.98853741447 -9.98853741447 Force two-norm initial, final = 0.0999812 1.89494e-06 Force max component initial, final = 0.0978709 1.65831e-06 Final line search alpha, max atom move = 1 1.65831e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5625 | 4.5625 | 4.5625 | 0.0 | 96.25 Neigh | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.79 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 0.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.1036 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 856990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856990 -9.9952196 -9.9952196 -13.497228 -0.39505341 0.56993843 -40.66657 -9.9952196 0 857000 -9.9959376 -9.9959376 -10.168983 -18.164923 1.2595741 -13.601599 -9.9959376 0 857100 -9.9961307 -9.9961307 0.18925781 0.8667063 -0.28069066 -0.0182422 -9.9961307 0 857200 -9.9961384 -9.9961384 -0.026036863 0.0096685448 -0.0079742978 -0.079804836 -9.9961384 0 857300 -9.9961386 -9.9961386 -0.013127979 0.017188133 -0.041166556 -0.015405515 -9.9961386 0 857400 -9.9961387 -9.9961387 0.003690274 0.0080833967 0.0073788736 -0.0043914484 -9.9961387 0 857500 -9.9961387 -9.9961387 0.00023428241 -0.00089778019 0.0001833453 0.0014172821 -9.9961387 0 857538 -9.9961387 -9.9961387 7.6800562e-05 0.00012673272 0.00011581537 -1.2146398e-05 -9.9961387 0 Loop time of 4.12887 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 = -9.99521959233 -9.99613869231 -9.99613869231 Force two-norm initial, final = 0.109119 4.62827e-07 Force max component initial, final = 0.106782 3.32529e-07 Final line search alpha, max atom move = 1 3.32529e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9768 | 3.9768 | 3.9768 | 0.0 | 96.32 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 0.71 Comm | 0.031661 | 0.031661 | 0.031661 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.02 Other | | 0.09032 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857538 -10.003376 -10.003376 -14.400681 -1.8245728 1.0022022 -42.379673 -10.003376 0 857600 -10.004373 -10.004373 -1.8499568 -1.396469 -2.0099212 -2.1434801 -10.004373 0 857700 -10.004406 -10.004406 -0.89312305 -1.4957256 -0.38920486 -0.79443868 -10.004406 0 857800 -10.004408 -10.004408 -0.051620583 -0.11493759 -0.047181469 0.0072573097 -10.004408 0 857900 -10.004408 -10.004408 -0.089557141 -0.16187895 0.027126828 -0.13391931 -10.004408 0 858000 -10.004408 -10.004408 0.034259032 0.025059515 0.035880106 0.041837474 -10.004408 0 858100 -10.004408 -10.004408 -0.033838383 -0.01862393 -0.050580631 -0.032310589 -10.004408 0 858200 -10.004408 -10.004408 0.0073703685 0.021355121 -0.002030959 0.002786944 -10.004408 0 858300 -10.004408 -10.004408 -0.0010191964 -0.0012753935 -0.00071948398 -0.0010627117 -10.004408 0 858400 -10.004408 -10.004408 -0.00025366632 0.00019793419 -0.0002555587 -0.00070337444 -10.004408 0 858500 -10.004408 -10.004408 7.7251763e-08 2.1411871e-07 1.5777229e-06 -1.5600863e-06 -10.004408 0 858600 -10.004408 -10.004408 -6.233031e-08 -4.3201996e-08 -1.4637091e-07 2.5819741e-09 -10.004408 0 858679 -10.004408 -10.004408 1.0412909e-07 1.5501694e-07 2.7627326e-08 1.2974301e-07 -10.004408 0 Loop time of 8.81601 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0033756981 -10.004408114 -10.004408114 Force two-norm initial, final = 0.113871 5.40864e-10 Force max component initial, final = 0.11121 4.06478e-10 Final line search alpha, max atom move = 1 4.06478e-10 Iterations, force evaluations = 1141 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5179 | 8.5179 | 8.5179 | 0.0 | 96.62 Neigh | 0.036538 | 0.036538 | 0.036538 | 0.0 | 0.41 Comm | 0.065311 | 0.065311 | 0.065311 | 0.0 | 0.74 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.01 Other | | 0.1947 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858679 -10.011902 -10.011902 -14.575048 -3.3746423 2.0022105 -42.352713 -10.011902 0 858700 -10.012799 -10.012799 -2.7267568 -1.3373327 -1.2861423 -5.5567954 -10.012799 0 858800 -10.012947 -10.012947 0.37362021 0.35986946 0.82685598 -0.065864822 -10.012947 0 858900 -10.012951 -10.012951 0.10242868 0.11121638 -0.18525796 0.38132762 -10.012951 0 859000 -10.012954 -10.012954 0.34097039 0.49011447 0.3762727 0.15652401 -10.012954 0 859100 -10.012958 -10.012958 -0.00046085521 0.0092484746 0.0052976151 -0.015928655 -10.012958 0 859200 -10.012958 -10.012958 -0.0025011967 -0.0016939872 -0.0028632671 -0.0029463357 -10.012958 0 859300 -10.012958 -10.012958 1.7227976e-05 7.7819219e-05 -4.1240388e-05 1.5105097e-05 -10.012958 0 859328 -10.012958 -10.012958 4.5668515e-05 8.2053278e-05 -7.2394314e-05 0.00012734658 -10.012958 0 Loop time of 4.96609 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 = -10.0119022642 -10.0129580968 -10.0129580968 Force two-norm initial, final = 0.114159 4.46816e-07 Force max component initial, final = 0.111068 3.33993e-07 Final line search alpha, max atom move = 1 3.33993e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7777 | 4.7777 | 4.7777 | 0.0 | 96.21 Neigh | 0.041736 | 0.041736 | 0.041736 | 0.0 | 0.84 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.108 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859328 -10.020192 -10.020192 -13.895184 -5.4792049 3.3414756 -39.547823 -10.020192 0 859400 -10.021107 -10.021107 -0.45334725 0.15236285 -0.76697627 -0.74542833 -10.021107 0 859500 -10.021128 -10.021128 0.027318058 0.0329462 0.0044288963 0.044579077 -10.021128 0 859600 -10.021128 -10.021128 0.0022731015 -0.0022252601 -0.0015912068 0.010635772 -10.021128 0 859700 -10.021128 -10.021128 0.027001427 0.015436324 0.029417107 0.036150851 -10.021128 0 859800 -10.021128 -10.021128 0.0016559448 0.00096734941 0.0023861455 0.0016143395 -10.021128 0 859900 -10.021128 -10.021128 4.7727172e-05 2.9540112e-05 6.9704968e-05 4.3936437e-05 -10.021128 0 859963 -10.021128 -10.021128 -3.5496145e-06 -1.6522711e-06 -2.7702298e-06 -6.2263426e-06 -10.021128 0 Loop time of 4.99694 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0201924433 -10.0211280752 -10.0211280752 Force two-norm initial, final = 0.107514 1.91894e-08 Force max component initial, final = 0.103648 1.63201e-08 Final line search alpha, max atom move = 1 1.63201e-08 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8018 | 4.8018 | 4.8018 | 0.0 | 96.10 Neigh | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.92 Comm | 0.038282 | 0.038282 | 0.038282 | 0.0 | 0.77 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1099 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 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 : 859963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859963 -10.027353 -10.027353 -11.931046 -7.7382385 5.0669276 -33.121826 -10.027353 0 860000 -10.027968 -10.027968 -0.47530821 0.50023186 -0.80998195 -1.1161745 -10.027968 0 860100 -10.028011 -10.028011 0.22940096 0.33026239 0.26177231 0.0961682 -10.028011 0 860200 -10.028011 -10.028011 0.00015695317 0.0032943068 0.01056879 -0.013392237 -10.028011 0 860300 -10.028011 -10.028011 -0.0019628935 -0.00050057363 -0.0030184554 -0.0023696514 -10.028011 0 860400 -10.028011 -10.028011 0.00030911064 0.00015257685 0.00056456436 0.0002101907 -10.028011 0 860500 -10.028011 -10.028011 -9.631684e-05 -0.00043638092 5.2858326e-05 9.4572071e-05 -10.028011 0 860600 -10.028011 -10.028011 -3.1677348e-05 -5.4714972e-05 8.1369382e-05 -0.00012168645 -10.028011 0 860656 -10.028011 -10.028011 -6.5887351e-05 -6.1238046e-05 -0.00012337097 -1.3053041e-05 -10.028011 0 Loop time of 5.41495 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0273528714 -10.0280108217 -10.0280108217 Force two-norm initial, final = 0.0921867 3.72354e-07 Force max component initial, final = 0.0867576 3.22963e-07 Final line search alpha, max atom move = 1 3.22963e-07 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2306 | 5.2306 | 5.2306 | 0.0 | 96.60 Neigh | 0.024909 | 0.024909 | 0.024909 | 0.0 | 0.46 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1187 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 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 : 860656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860656 -10.032368 -10.032368 -8.6786806 -9.8110154 7.1669867 -23.392013 -10.032368 0 860700 -10.032667 -10.032667 -0.092019787 -1.1215031 1.0508681 -0.20542439 -10.032667 0 860800 -10.032676 -10.032676 0.19996569 -0.14933172 -0.25409491 1.0033237 -10.032676 0 860900 -10.032678 -10.032678 -0.10579723 -0.039910005 -0.10748598 -0.1699957 -10.032678 0 861000 -10.032678 -10.032678 0.066465626 0.056314041 0.11310246 0.029980373 -10.032678 0 861100 -10.032679 -10.032679 0.026202311 -0.035416343 0.037364294 0.076658984 -10.032679 0 861200 -10.032679 -10.032679 3.0529838e-05 2.40301e-05 8.6895079e-05 -1.9335665e-05 -10.032679 0 861300 -10.032679 -10.032679 7.8183879e-06 3.3889166e-05 8.5803315e-06 -1.9014334e-05 -10.032679 0 861400 -10.032679 -10.032679 -3.6372241e-06 -6.1364196e-06 -3.5686055e-06 -1.2066471e-06 -10.032679 0 861500 -10.032679 -10.032679 3.4097081e-06 1.3417324e-06 2.6596408e-06 6.2277513e-06 -10.032679 0 861577 -10.032679 -10.032679 -1.9898699e-06 -3.7298156e-06 -9.048912e-07 -1.3349029e-06 -10.032679 0 Loop time of 7.22887 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.032368398 -10.0326785869 -10.0326785869 Force two-norm initial, final = 0.07034 1.07774e-08 Force max component initial, final = 0.061244 9.76348e-09 Final line search alpha, max atom move = 1 9.76348e-09 Iterations, force evaluations = 921 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9983 | 6.9983 | 6.9983 | 0.0 | 96.81 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 0.26 Comm | 0.052397 | 0.052397 | 0.052397 | 0.0 | 0.72 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.02 Other | | 0.1577 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 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 : 861577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861577 -10.034566 -10.034566 -3.8951214 -11.411641 9.5922259 -9.8659493 -10.034566 0 861600 -10.03462 -10.03462 0.17950114 1.5003666 -2.4204494 1.4585862 -10.03462 0 861700 -10.034627 -10.034627 0.030192549 0.029896608 -0.0024968369 0.063177875 -10.034627 0 861800 -10.034627 -10.034627 6.5493727e-05 0.0005894372 0.00054615103 -0.00093910704 -10.034627 0 861900 -10.034627 -10.034627 -4.1418944e-06 -3.5032919e-05 -1.4564152e-05 3.7171388e-05 -10.034627 0 861928 -10.034627 -10.034627 1.6695052e-05 6.1326949e-06 2.5932074e-05 1.8020386e-05 -10.034627 0 Loop time of 2.7296 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0345663337 -10.0346268353 -10.0346268353 Force two-norm initial, final = 0.04715 8.53366e-08 Force max component initial, final = 0.0298683 6.78458e-08 Final line search alpha, max atom move = 1 6.78458e-08 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6453 | 2.6453 | 2.6453 | 0.0 | 96.91 Neigh | 0.0047941 | 0.0047941 | 0.0047941 | 0.0 | 0.18 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 0.71 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.0595 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 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 : 861928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861928 -10.034018 -10.034018 1.1428525 -10.722859 11.118777 3.0326396 -10.034018 0 862000 -10.03403 -10.03403 0.012001548 0.015773918 0.064197536 -0.04396681 -10.03403 0 862100 -10.03403 -10.03403 -0.0037743968 -0.017437701 0.045402921 -0.03928841 -10.03403 0 862200 -10.03403 -10.03403 -0.002972098 -0.00099186156 0.00078386492 -0.0087082974 -10.03403 0 862300 -10.03403 -10.03403 -0.00049222192 -0.00061480274 -0.00015521956 -0.00070664347 -10.03403 0 862400 -10.03403 -10.03403 4.8481505e-05 0.00076483196 -0.00017407483 -0.00044531262 -10.03403 0 862411 -10.03403 -10.03403 -9.3221545e-05 -0.00032330882 0.00053002062 -0.00048637644 -10.03403 0 Loop time of 3.64374 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0340176253 -10.0340303867 -10.0340303867 Force two-norm initial, final = 0.0412381 2.24052e-06 Force max component initial, final = 0.029098 1.38675e-06 Final line search alpha, max atom move = 1 1.38675e-06 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5367 | 3.5367 | 3.5367 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 0.71 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.02 Other | | 0.08026 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862411 -10.031569 -10.031569 5.0667613 -9.2003866 11.684789 12.715881 -10.031569 0 862500 -10.031657 -10.031657 -0.49127436 -0.074698439 -0.75971955 -0.63940508 -10.031657 0 862600 -10.031657 -10.031657 -0.010279728 -0.015711097 -0.013292777 -0.0018353117 -10.031657 0 862700 -10.031657 -10.031657 0.01442588 -0.00058348958 0.028218171 0.015642958 -10.031657 0 862800 -10.031657 -10.031657 -0.0010620261 -0.0017543361 -0.0016836651 0.00025192283 -10.031657 0 862900 -10.031657 -10.031657 1.8073236e-05 0.00048691807 0.00038450068 -0.00081719904 -10.031657 0 863000 -10.031657 -10.031657 -1.3861264e-05 1.5344233e-05 1.7129749e-05 -7.4057775e-05 -10.031657 0 863100 -10.031657 -10.031657 -2.7567889e-07 3.8819943e-08 -1.8294574e-08 -8.4756205e-07 -10.031657 0 863117 -10.031657 -10.031657 6.429262e-09 1.1029178e-07 -1.0117643e-07 1.0172431e-08 -10.031657 0 Loop time of 5.3276 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 = -10.031569023 -10.0316571846 -10.0316571846 Force two-norm initial, final = 0.0517594 1.36823e-09 Force max component initial, final = 0.0332789 2.88765e-10 Final line search alpha, max atom move = 0.5 1.44383e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1649 | 5.1649 | 5.1649 | 0.0 | 96.95 Neigh | 0.0060136 | 0.0060136 | 0.0060136 | 0.0 | 0.11 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.72 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.02 Other | | 0.1173 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 863117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863117 -10.02826 -10.02826 6.9965553 -8.0594878 11.039324 18.009829 -10.02826 0 863200 -10.02842 -10.02842 0.33380798 0.36156643 0.66859578 -0.028738277 -10.02842 0 863300 -10.028421 -10.028421 -0.021512197 -0.019842929 -0.037445503 -0.0072481598 -10.028421 0 863400 -10.028421 -10.028421 -0.013916598 -0.010312084 -0.018509996 -0.012927714 -10.028421 0 863500 -10.028421 -10.028421 0.00092482016 -0.0072331996 -0.003420115 0.013427775 -10.028421 0 863600 -10.028421 -10.028421 0.00079128139 0.00051235646 0.00080323366 0.0010582541 -10.028421 0 863700 -10.028421 -10.028421 2.3029124e-06 1.0275735e-05 5.7293215e-06 -9.0963191e-06 -10.028421 0 863800 -10.028421 -10.028421 -1.4628932e-06 -1.0975985e-06 2.9955046e-08 -3.3210361e-06 -10.028421 0 863900 -10.028421 -10.028421 9.9118851e-07 6.6816373e-07 1.4638564e-06 8.4154543e-07 -10.028421 0 864000 -10.028421 -10.028421 -5.1551487e-09 -3.1511949e-09 -8.1349393e-09 -4.1793118e-09 -10.028421 0 864035 -10.028421 -10.028421 -3.7103552e-10 -1.7292244e-10 -5.8528172e-10 -3.5490238e-10 -10.028421 0 Loop time of 7.11479 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 = -10.0282601067 -10.0284205455 -10.0284205455 Force two-norm initial, final = 0.0600927 1.92218e-12 Force max component initial, final = 0.0471413 1.5321e-12 Final line search alpha, max atom move = 1 1.5321e-12 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8901 | 6.8901 | 6.8901 | 0.0 | 96.84 Neigh | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.21 Comm | 0.051494 | 0.051494 | 0.051494 | 0.0 | 0.72 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.02 Other | | 0.157 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 864035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864035 -10.024858 -10.024858 7.0126 -6.6997865 9.5111282 18.226458 -10.024858 0 864100 -10.025019 -10.025019 2.3210751 3.3032778 2.5030775 1.1568701 -10.025019 0 864200 -10.025027 -10.025027 -0.2361281 -0.15135108 -0.32367956 -0.23335366 -10.025027 0 864300 -10.025028 -10.025028 0.0097679657 0.0085576333 -0.004335361 0.025081625 -10.025028 0 864400 -10.025028 -10.025028 -9.1250939e-06 3.4174275e-05 0.00020708951 -0.00026863907 -10.025028 0 864500 -10.025028 -10.025028 0.0030014729 0.0044266359 0.0011452438 0.0034325392 -10.025028 0 864506 -10.025028 -10.025028 -0.00033446928 -0.001478221 -0.00054592535 0.0010207385 -10.025028 0 Loop time of 3.6165 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 = -10.0248575925 -10.0250280227 -10.0250280227 Force two-norm initial, final = 0.0576551 4.92564e-06 Force max component initial, final = 0.0477189 3.87161e-06 Final line search alpha, max atom move = 1 3.87161e-06 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5016 | 3.5016 | 3.5016 | 0.0 | 96.82 Neigh | 0.0094419 | 0.0094419 | 0.0094419 | 0.0 | 0.26 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.02 Other | | 0.07859 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864506 -10.021828 -10.021828 6.2039644 -5.1818404 7.4295786 16.364155 -10.021828 0 864600 -10.021965 -10.021965 -0.1451686 -0.16608431 -0.15611078 -0.11331073 -10.021965 0 864700 -10.021965 -10.021965 0.013863842 0.015270701 0.0056098415 0.020710982 -10.021965 0 864800 -10.021965 -10.021965 0.0017151007 0.011592926 -0.00030175906 -0.0061458645 -10.021965 0 864871 -10.021965 -10.021965 -1.5230576e-06 3.564888e-05 -1.7629839e-05 -2.2588214e-05 -10.021965 0 Loop time of 2.80109 on 1 procs for 365 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 = -10.0218279293 -10.0219654126 -10.0219654126 Force two-norm initial, final = 0.0499543 5.42543e-07 Force max component initial, final = 0.0428528 9.50042e-08 Final line search alpha, max atom move = 0.5 4.75021e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7103 | 2.7103 | 2.7103 | 0.0 | 96.76 Neigh | 0.0082996 | 0.0082996 | 0.0082996 | 0.0 | 0.30 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.02 Other | | 0.06138 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864871 -10.019438 -10.019438 5.0695069 -3.4377375 5.5232551 13.123003 -10.019438 0 864900 -10.019518 -10.019518 -0.11174992 -0.067750251 -0.27420618 0.0067066806 -10.019518 0 865000 -10.019525 -10.019525 -0.23399019 -0.13852116 -0.39610126 -0.16734815 -10.019525 0 865100 -10.019525 -10.019525 0.023879894 0.082145693 -0.033153444 0.022647432 -10.019525 0 865200 -10.019525 -10.019525 0.024342375 0.0659671 -0.0011705312 0.0082305559 -10.019525 0 865300 -10.019526 -10.019526 -0.0025576775 0.0038201489 -0.0044740436 -0.0070191379 -10.019526 0 865400 -10.019526 -10.019526 -0.0016809784 9.2442096e-05 -0.0028273304 -0.0023080468 -10.019526 0 865500 -10.019526 -10.019526 -1.5284838e-05 -5.1055328e-05 8.6022767e-07 4.340587e-06 -10.019526 0 865577 -10.019526 -10.019526 -4.1190482e-09 -1.2462036e-07 6.770577e-08 4.4557441e-08 -10.019526 0 Loop time of 5.47026 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 = -10.0194378754 -10.0195256703 -10.0195256703 Force two-norm initial, final = 0.0391477 2.2502e-08 Force max component initial, final = 0.0343723 4.10616e-09 Final line search alpha, max atom move = 0.5 2.05308e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3058 | 5.3058 | 5.3058 | 0.0 | 96.99 Neigh | 0.0040529 | 0.0040529 | 0.0040529 | 0.0 | 0.07 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.72 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.1201 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865577 -10.017832 -10.017832 3.340459 -2.3609609 3.5519101 8.8304277 -10.017832 0 865600 -10.017868 -10.017868 0.50970688 -1.1552906 2.5251534 0.15925788 -10.017868 0 865700 -10.017872 -10.017872 -0.050461167 -0.059553254 0.022017996 -0.11384824 -10.017872 0 865800 -10.017872 -10.017872 0.0023063903 0.0075706777 -0.0077183351 0.0070668282 -10.017872 0 865900 -10.017872 -10.017872 0.0038506927 -0.0027929423 0.0085437088 0.0058013115 -10.017872 0 866000 -10.017872 -10.017872 -0.00066254899 -0.0017763403 -0.00045335664 0.00024204995 -10.017872 0 866017 -10.017872 -10.017872 -0.00024709068 4.2503742e-05 9.5832198e-05 -0.00087960798 -10.017872 0 Loop time of 3.36683 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0178317614 -10.0178720773 -10.0178720773 Force two-norm initial, final = 0.0262206 2.35619e-06 Force max component initial, final = 0.0231329 2.30425e-06 Final line search alpha, max atom move = 1 2.30425e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2648 | 3.2648 | 3.2648 | 0.0 | 96.97 Neigh | 0.0037153 | 0.0037153 | 0.0037153 | 0.0 | 0.11 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 0.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.02 Other | | 0.07333 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 866017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866017 -10.017071 -10.017071 1.5317124 -1.2695128 1.6555598 4.2090902 -10.017071 0 866100 -10.017081 -10.017081 -0.070525221 -0.14560369 0.0063947614 -0.072366733 -10.017081 0 866200 -10.017081 -10.017081 0.0033701836 -0.0022639184 -0.027448783 0.039823252 -10.017081 0 866300 -10.017081 -10.017081 -3.4938517e-05 -0.00043699537 -0.0014646658 0.0017968456 -10.017081 0 866400 -10.017081 -10.017081 3.8785016e-05 0.00010755738 -0.00015761085 0.00016640851 -10.017081 0 866402 -10.017081 -10.017081 -2.1709863e-06 -1.430285e-05 2.4187702e-05 -1.6397811e-05 -10.017081 0 Loop time of 2.93755 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 = -10.017071396 -10.0170807044 -10.0170807044 Force two-norm initial, final = 0.0125601 2.52648e-07 Force max component initial, final = 0.0110278 6.33742e-08 Final line search alpha, max atom move = 0.5 3.16871e-08 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8468 | 2.8468 | 2.8468 | 0.0 | 96.91 Neigh | 0.004782 | 0.004782 | 0.004782 | 0.0 | 0.16 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.72 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.02 Other | | 0.06425 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 866402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866402 -10.017181 -10.017181 -0.24347885 0.0063464528 -0.21053043 -0.52625256 -10.017181 0 866500 -10.017181 -10.017181 -0.00047965784 0.00065960295 -0.0014384443 -0.00066013217 -10.017181 0 866600 -10.017181 -10.017181 -2.4200985e-05 2.4912459e-05 -7.7392843e-05 -2.0122572e-05 -10.017181 0 866700 -10.017181 -10.017181 -6.5830584e-08 7.3462453e-07 -3.2070762e-07 -6.1140867e-07 -10.017181 0 866795 -10.017181 -10.017181 4.881223e-07 4.4867521e-07 6.2991003e-07 3.8578166e-07 -10.017181 0 Loop time of 3.03126 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171809317 -10.0171810566 -10.0171810566 Force two-norm initial, final = 0.00151044 2.26794e-09 Force max component initial, final = 0.00137885 1.65043e-09 Final line search alpha, max atom move = 1 1.65043e-09 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9426 | 2.9426 | 2.9426 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Other | | 0.06652 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 866795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866795 -10.018164 -10.018164 -1.9117709 1.3661412 -2.0008988 -5.1005551 -10.018164 0 866800 -10.018172 -10.018172 1.5442835 2.1549499 4.9555563 -2.4776558 -10.018172 0 866900 -10.018177 -10.018177 0.015809984 0.036090177 0.029825284 -0.018485508 -10.018177 0 867000 -10.018177 -10.018177 -0.0021378804 -3.2367877e-05 0.00061671462 -0.006997988 -10.018177 0 867100 -10.018177 -10.018177 -0.0038582898 -0.0038920793 -0.0043732526 -0.0033095375 -10.018177 0 867200 -10.018177 -10.018177 0.0011085608 0.0017409188 0.00081078984 0.00077397372 -10.018177 0 867300 -10.018177 -10.018177 1.6283654e-05 -4.1411749e-05 4.6854871e-05 4.3407839e-05 -10.018177 0 867400 -10.018177 -10.018177 -1.5606217e-06 -4.5883325e-06 -1.3132897e-06 1.219757e-06 -10.018177 0 867447 -10.018177 -10.018177 1.3057744e-06 7.4850845e-07 2.7344675e-06 4.3434712e-07 -10.018177 0 Loop time of 4.96963 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0181635519 -10.0181772738 -10.0181772738 Force two-norm initial, final = 0.0150903 7.52351e-09 Force max component initial, final = 0.013364 7.16418e-09 Final line search alpha, max atom move = 1 7.16418e-09 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8205 | 4.8205 | 4.8205 | 0.0 | 97.00 Neigh | 0.0033023 | 0.0033023 | 0.0033023 | 0.0 | 0.07 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.02 Other | | 0.1091 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48587 ave 48587 max 48587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48587 Ave neighs/atom = 418.853 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 : 867447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867447 -10.019982 -10.019982 -3.4544245 2.6409777 -3.7255704 -9.2786809 -10.019982 0 867500 -10.020027 -10.020027 0.78124197 0.66499398 0.57765423 1.1010777 -10.020027 0 867600 -10.020028 -10.020028 0.0080815577 -0.039240588 0.062915114 0.0005701475 -10.020028 0 867700 -10.020028 -10.020028 0.095873001 0.16747515 0.030311225 0.089832626 -10.020028 0 867800 -10.020029 -10.020029 0.0043051146 -0.045758513 0.17310149 -0.11442763 -10.020029 0 867900 -10.020029 -10.020029 5.7075078e-05 -0.0011124608 -0.00022971436 0.0015134004 -10.020029 0 868000 -10.020029 -10.020029 0.00031009832 0.00076579727 0.00049228739 -0.0003277897 -10.020029 0 868100 -10.020029 -10.020029 -5.1145207e-07 -1.3313976e-06 -4.3550062e-07 2.3254201e-07 -10.020029 0 868116 -10.020029 -10.020029 3.3874646e-07 3.4624915e-07 7.7994918e-07 -1.0995894e-07 -10.020029 0 Loop time of 5.11227 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.019981606 -10.0200285942 -10.0200285942 Force two-norm initial, final = 0.027643 2.34554e-09 Force max component initial, final = 0.0243094 2.0432e-09 Final line search alpha, max atom move = 1 2.0432e-09 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9525 | 4.9525 | 4.9525 | 0.0 | 96.87 Neigh | 0.009835 | 0.009835 | 0.009835 | 0.0 | 0.19 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 0.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.02 Other | | 0.1121 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868116 -10.02255 -10.02255 -5.0971943 3.4994965 -5.5484005 -13.242679 -10.02255 0 868200 -10.022643 -10.022643 0.30758385 0.11269388 0.41775869 0.39229898 -10.022643 0 868300 -10.022644 -10.022644 -0.040320856 -0.088525098 0.15561536 -0.18805283 -10.022644 0 868400 -10.022645 -10.022645 -4.3942141e-06 0.046206898 -0.013369667 -0.032850414 -10.022645 0 868500 -10.022645 -10.022645 0.0061221627 -0.0078964868 -0.00064990652 0.026912881 -10.022645 0 868600 -10.022645 -10.022645 0.011132953 0.02489835 0.014986038 -0.0064855289 -10.022645 0 868700 -10.022645 -10.022645 -0.0004031755 -0.0012622211 -0.0065808434 0.0066335381 -10.022645 0 868800 -10.022645 -10.022645 -0.004876874 -0.0073959983 0.0016029347 -0.0088375586 -10.022645 0 868900 -10.022645 -10.022645 0.0026677763 0.0043993663 0.005453547 -0.0018495844 -10.022645 0 869000 -10.022645 -10.022645 0.001818241 0.0016054091 0.0018391113 0.0020102026 -10.022645 0 869100 -10.022645 -10.022645 0.0020643045 0.0017419442 0.0021465093 0.0023044599 -10.022645 0 869200 -10.022645 -10.022645 -0.0013115992 -0.001053225 -0.0011670247 -0.001714548 -10.022645 0 869300 -10.022645 -10.022645 -0.0001544476 -0.00028179843 -0.00024084587 5.9301488e-05 -10.022645 0 869400 -10.022645 -10.022645 3.5221157e-05 -0.00013700014 -0.00011454704 0.00035721065 -10.022645 0 869500 -10.022645 -10.022645 7.8097252e-06 4.5841574e-06 4.8650964e-06 1.3979922e-05 -10.022645 0 869524 -10.022645 -10.022645 -7.6598755e-10 8.2685346e-07 -8.7047645e-07 4.1325023e-08 -10.022645 0 Loop time of 10.9883 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 = -10.0225498744 -10.0226445455 -10.0226445455 Force two-norm initial, final = 0.0394696 8.0254e-09 Force max component initial, final = 0.0346905 2.27997e-09 Final line search alpha, max atom move = 0.5 1.13999e-09 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 96.99 Neigh | 0.0091274 | 0.0091274 | 0.0091274 | 0.0 | 0.08 Comm | 0.078284 | 0.078284 | 0.078284 | 0.0 | 0.71 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.02 Other | | 0.2408 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 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 : 869524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869524 -10.025703 -10.025703 -5.9146826 5.0156176 -7.123278 -15.636387 -10.025703 0 869600 -10.02584 -10.02584 -0.31863966 0.21131409 -0.60119864 -0.56603444 -10.02584 0 869700 -10.025841 -10.025841 -0.18487759 -0.54291752 0.066042487 -0.077757735 -10.025841 0 869800 -10.025842 -10.025842 -0.060310383 -0.0094087685 -0.15585368 -0.015668699 -10.025842 0 869900 -10.025842 -10.025842 0.0026676311 -0.00017332382 -0.0086087741 0.016784991 -10.025842 0 870000 -10.025842 -10.025842 0.0033388838 0.0040517359 0.010357773 -0.0043928577 -10.025842 0 870100 -10.025842 -10.025842 -0.0055624857 0.0003541464 -0.0062213785 -0.010820225 -10.025842 0 870200 -10.025842 -10.025842 -0.00046093459 -0.00050451307 -0.00090888731 3.0596597e-05 -10.025842 0 870300 -10.025842 -10.025842 4.8101287e-05 5.5472416e-05 3.3885669e-05 5.4945776e-05 -10.025842 0 870378 -10.025842 -10.025842 -4.8127607e-06 -2.3137385e-05 1.0839319e-05 -2.1402158e-06 -10.025842 0 Loop time of 6.67892 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 = -10.0257032046 -10.0258416941 -10.0258416941 Force two-norm initial, final = 0.0477946 6.74163e-08 Force max component initial, final = 0.0409536 6.058e-08 Final line search alpha, max atom move = 1 6.058e-08 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4668 | 6.4668 | 6.4668 | 0.0 | 96.82 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 0.24 Comm | 0.048362 | 0.048362 | 0.048362 | 0.0 | 0.72 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.02 Other | | 0.1467 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870378 -10.02913 -10.02913 -6.3142058 6.4179706 -8.6754248 -16.685163 -10.02913 0 870400 -10.029276 -10.029276 -0.040694674 -0.352244 0.19397637 0.036183614 -10.029276 0 870500 -10.029291 -10.029291 0.0106556 -0.052910305 0.10235946 -0.017482357 -10.029291 0 870600 -10.029291 -10.029291 -0.0042967701 -0.019989112 -0.0030704187 0.01016922 -10.029291 0 870700 -10.029291 -10.029291 0.00028847495 0.020836289 -0.012237374 -0.0077334898 -10.029291 0 870800 -10.029291 -10.029291 -0.0024994603 -0.001835604 -0.0053618991 -0.000300878 -10.029291 0 870900 -10.029291 -10.029291 -0.00025888471 0.0018768484 0.00057561974 -0.0032291223 -10.029291 0 871000 -10.029291 -10.029291 0.0005573797 0.00088539051 0.00074867301 3.8075571e-05 -10.029291 0 871100 -10.029291 -10.029291 0.00015414791 0.00063480762 -9.3175445e-05 -7.918844e-05 -10.029291 0 871200 -10.029291 -10.029291 5.9177418e-05 0.00015574401 -3.2065336e-05 5.3853583e-05 -10.029291 0 871300 -10.029291 -10.029291 1.9901806e-06 4.1178152e-06 -5.3744054e-07 2.3901671e-06 -10.029291 0 871400 -10.029291 -10.029291 6.4859054e-08 1.1277766e-07 -2.7889338e-08 1.0968884e-07 -10.029291 0 871500 -10.029291 -10.029291 -2.3625807e-09 4.6976445e-09 -1.0230277e-08 -1.5551095e-09 -10.029291 0 871577 -10.029291 -10.029291 -7.2383322e-11 -8.1170453e-11 -1.2334037e-10 -1.2639142e-11 -10.029291 0 Loop time of 9.24524 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0291296985 -10.0292908847 -10.0292908847 Force two-norm initial, final = 0.0529839 6.37622e-13 Force max component initial, final = 0.0436913 3.22939e-13 Final line search alpha, max atom move = 0.5 1.6147e-13 Iterations, force evaluations = 1199 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9591 | 8.9591 | 8.9591 | 0.0 | 96.91 Neigh | 0.015329 | 0.015329 | 0.015329 | 0.0 | 0.17 Comm | 0.066581 | 0.066581 | 0.066581 | 0.0 | 0.72 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.01 Other | | 0.2025 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 871577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871577 -10.032318 -10.032318 -5.8953779 7.8554585 -9.9819012 -15.559691 -10.032318 0 871600 -10.032442 -10.032442 -0.18967303 0.10341317 -0.46566555 -0.20676671 -10.032442 0 871700 -10.032457 -10.032457 -0.46289683 0.49668598 -0.59929976 -1.2860767 -10.032457 0 871800 -10.032458 -10.032458 -4.3296274e-05 6.1091823e-05 -0.00017591724 -1.5063408e-05 -10.032458 0 871900 -10.032458 -10.032458 -0.0009556731 -0.0034983498 -0.0030123425 0.0036436729 -10.032458 0 872000 -10.032458 -10.032458 0.00090934823 0.0015800183 0.0013771127 -0.00022908627 -10.032458 0 872100 -10.032458 -10.032458 3.7974466e-05 4.5351935e-05 4.3074729e-05 2.5496734e-05 -10.032458 0 872200 -10.032458 -10.032458 4.1817238e-06 1.6855796e-06 2.4359132e-06 8.4236787e-06 -10.032458 0 872286 -10.032458 -10.032458 -1.0620224e-07 1.4141448e-07 -3.6972562e-07 -9.0295587e-08 -10.032458 0 Loop time of 5.51685 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.032317606 -10.0324581355 -10.0324581355 Force two-norm initial, final = 0.0533856 1.79411e-09 Force max component initial, final = 0.0407351 9.67895e-10 Final line search alpha, max atom move = 0.5 4.83948e-10 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3417 | 5.3417 | 5.3417 | 0.0 | 96.83 Neigh | 0.012769 | 0.012769 | 0.012769 | 0.0 | 0.23 Comm | 0.04 | 0.04 | 0.04 | 0.0 | 0.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872286 -10.034507 -10.034507 -3.9279173 9.3044148 -10.838098 -10.250069 -10.034507 0 872300 -10.034562 -10.034562 0.22093159 0.27016408 0.20246566 0.19016502 -10.034562 0 872400 -10.034573 -10.034573 0.077131491 0.10417209 0.082969611 0.044252775 -10.034573 0 872500 -10.034573 -10.034573 0.017289353 0.025602251 0.019615054 0.0066507556 -10.034573 0 872600 -10.034573 -10.034573 0.023641242 0.027136593 0.033879884 0.0099072488 -10.034573 0 872700 -10.034573 -10.034573 0.0054017072 0.0067217032 0.0029872867 0.0064961315 -10.034573 0 872800 -10.034573 -10.034573 -1.756657e-06 -5.0703895e-05 7.0913185e-06 3.8342606e-05 -10.034573 0 872900 -10.034573 -10.034573 -1.6039436e-06 -1.7480899e-06 -6.3942297e-07 -2.424318e-06 -10.034573 0 873000 -10.034573 -10.034573 -8.8497319e-08 -1.2103231e-07 -1.100158e-07 -3.4443844e-08 -10.034573 0 873099 -10.034573 -10.034573 -3.2681556e-07 -3.1004168e-07 -3.0461852e-07 -3.6578647e-07 -10.034573 0 Loop time of 6.34894 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 = -10.0345068663 -10.0345733213 -10.0345733213 Force two-norm initial, final = 0.0464365 1.49809e-09 Force max component initial, final = 0.0283682 9.57467e-10 Final line search alpha, max atom move = 1 9.57467e-10 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1551 | 6.1551 | 6.1551 | 0.0 | 96.95 Neigh | 0.0084565 | 0.0084565 | 0.0084565 | 0.0 | 0.13 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 0.72 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01 Other | | 0.1387 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 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 : 873099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873099 -10.03472 -10.03472 -0.27266358 10.764622 -10.853342 -0.72927125 -10.03472 0 873100 -10.034727 -10.034727 0.32260374 0.91310356 -0.33674346 0.39145111 -10.034727 0 873200 -10.034728 -10.034728 0.00059154991 0.0016362951 0.0011469041 -0.0010085494 -10.034728 0 873300 -10.034728 -10.034728 -4.772391e-05 -2.102141e-05 -3.3516188e-05 -8.863413e-05 -10.034728 0 873395 -10.034728 -10.034728 6.5956028e-07 8.8985225e-07 3.9967852e-06 -2.9079566e-06 -10.034728 0 Loop time of 2.31857 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0347197645 -10.0347278167 -10.0347278167 Force two-norm initial, final = 0.040054 1.31941e-08 Force max component initial, final = 0.0284044 1.04628e-08 Final line search alpha, max atom move = 1 1.04628e-08 Iterations, force evaluations = 296 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2502 | 2.2502 | 2.2502 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 0.71 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.02 Other | | 0.05139 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 873395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873395 -10.032142 -10.032142 4.8856041 11.540308 -9.8629222 12.979426 -10.032142 0 873400 -10.032203 -10.032203 -3.0807223 8.2003259 -10.885379 -6.5571137 -10.032203 0 873500 -10.032237 -10.032237 0.39449297 0.41559947 0.56906027 0.19881917 -10.032237 0 873600 -10.032237 -10.032237 0.0064251496 0.0011704168 -0.023998027 0.042103059 -10.032237 0 873700 -10.032237 -10.032237 -0.066011283 -0.064493506 -0.018942601 -0.11459774 -10.032237 0 873800 -10.032237 -10.032237 0.0085624172 -0.0074891628 0.01423376 0.018942654 -10.032237 0 873900 -10.032237 -10.032237 0.0024511288 9.7607774e-05 0.0028571188 0.0043986597 -10.032237 0 874000 -10.032237 -10.032237 0.001521713 0.0022954625 0.0024717434 -0.00020206677 -10.032237 0 874046 -10.032237 -10.032237 6.306724e-05 3.1417414e-05 4.9251245e-05 0.00010853306 -10.032237 0 Loop time of 4.98536 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 = -10.0321415587 -10.0322373646 -10.0322373646 Force two-norm initial, final = 0.0528669 4.93706e-07 Force max component initial, final = 0.0339683 2.84026e-07 Final line search alpha, max atom move = 1 2.84026e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8302 | 4.8302 | 4.8302 | 0.0 | 96.89 Neigh | 0.0082867 | 0.0082867 | 0.0082867 | 0.0 | 0.17 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.72 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1099 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874046 -10.026637 -10.026637 10.561991 10.96881 -8.0959861 28.813148 -10.026637 0 874100 -10.027038 -10.027038 0.062801791 -0.028456432 -0.012388862 0.22925067 -10.027038 0 874200 -10.027049 -10.027049 0.17724419 0.30937909 0.2138641 0.0084893882 -10.027049 0 874300 -10.027049 -10.027049 0.030119754 0.013530178 0.041925484 0.034903601 -10.027049 0 874400 -10.027049 -10.027049 -0.0059817247 -0.005477888 -0.0045814466 -0.0078858395 -10.027049 0 874500 -10.027049 -10.027049 0.0021116122 -0.0002218167 0.0018696644 0.004686989 -10.027049 0 874600 -10.027049 -10.027049 -0.00010155706 -0.00011702543 -0.00061117974 0.00042353399 -10.027049 0 874700 -10.027049 -10.027049 -6.3532333e-07 -7.2917177e-07 -1.920647e-06 7.4384879e-07 -10.027049 0 874762 -10.027049 -10.027049 -4.2178743e-10 -8.9892536e-09 -2.1529314e-08 2.9253205e-08 -10.027049 0 Loop time of 5.58166 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 = -10.0266366682 -10.0270488629 -10.0270488629 Force two-norm initial, final = 0.0852095 8.23567e-10 Force max component initial, final = 0.075418 1.81068e-10 Final line search alpha, max atom move = 0.5 9.05341e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3959 | 5.3959 | 5.3959 | 0.0 | 96.67 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.38 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.73 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.02 Other | | 0.1225 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 874762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874762 -10.018967 -10.018967 15.109092 9.1904753 -5.9432821 42.080083 -10.018967 0 874800 -10.019745 -10.019745 -0.42457766 -0.26840536 -0.39718013 -0.60814748 -10.019745 0 874900 -10.019796 -10.019796 0.23695757 0.013848486 0.65435537 0.042668852 -10.019796 0 875000 -10.019797 -10.019797 -0.092816845 -0.0099568799 -0.19344067 -0.07505299 -10.019797 0 875100 -10.019798 -10.019798 0.00066330253 -0.034245533 0.098366606 -0.062131166 -10.019798 0 875200 -10.019798 -10.019798 0.040681406 -0.03471518 0.049286268 0.10747313 -10.019798 0 875300 -10.019798 -10.019798 -0.0028934908 0.0058777669 -0.012893908 -0.0016643311 -10.019798 0 875400 -10.019798 -10.019798 -0.0016583258 0.0024170599 -0.0027920013 -0.0046000361 -10.019798 0 875500 -10.019798 -10.019798 0.00062043226 0.00022090403 0.00079161622 0.00084877653 -10.019798 0 875600 -10.019798 -10.019798 0.0001577278 0.00059229833 0.00028163311 -0.00040074805 -10.019798 0 875700 -10.019798 -10.019798 -0.00045538491 -3.072732e-05 -0.00078125393 -0.00055417349 -10.019798 0 875800 -10.019798 -10.019798 -0.00013901461 -0.00040191047 2.7594019e-05 -4.2727385e-05 -10.019798 0 875900 -10.019798 -10.019798 2.9304248e-05 4.5129212e-05 8.9111551e-05 -4.6328019e-05 -10.019798 0 875926 -10.019798 -10.019798 -1.507469e-05 7.3138897e-05 -3.0660298e-05 -8.770267e-05 -10.019798 0 Loop time of 9.0223 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0189674315 -10.0197980741 -10.0197980741 Force two-norm initial, final = 0.116616 3.1127e-07 Force max component initial, final = 0.11018 2.29607e-07 Final line search alpha, max atom move = 1 2.29607e-07 Iterations, force evaluations = 1164 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7311 | 8.7311 | 8.7311 | 0.0 | 96.77 Neigh | 0.023494 | 0.023494 | 0.023494 | 0.0 | 0.26 Comm | 0.065995 | 0.065995 | 0.065995 | 0.0 | 0.73 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.02 Other | | 0.1999 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 875926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875926 -10.010301 -10.010301 17.984751 6.8108205 -3.9110169 51.05445 -10.010301 0 876000 -10.01143 -10.01143 -1.1134505 -1.9253709 -1.6454456 0.23046493 -10.01143 0 876100 -10.011452 -10.011452 0.0043739198 0.093997693 -0.1496855 0.068809566 -10.011452 0 876200 -10.011452 -10.011452 0.0023616016 -0.010942271 0.023177912 -0.0051508356 -10.011452 0 876300 -10.011452 -10.011452 -0.0043151598 -0.0077351841 0.0017109593 -0.0069212546 -10.011452 0 876400 -10.011452 -10.011452 -0.0027139411 -0.002510311 -0.0024783143 -0.0031531982 -10.011452 0 876500 -10.011452 -10.011452 -0.00024012629 -0.0012592234 -0.0013194003 0.0018582448 -10.011452 0 876600 -10.011452 -10.011452 0.00021361903 0.00013896619 0.00011352572 0.00038836519 -10.011452 0 876632 -10.011452 -10.011452 -1.6567257e-07 -1.198007e-05 1.2124139e-05 -6.4108675e-07 -10.011452 0 Loop time of 5.44469 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 = -10.0103012463 -10.0114517392 -10.0114517392 Force two-norm initial, final = 0.138629 1.72128e-07 Force max component initial, final = 0.133743 3.53448e-08 Final line search alpha, max atom move = 0.5 1.76724e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2477 | 5.2477 | 5.2477 | 0.0 | 96.38 Neigh | 0.03593 | 0.03593 | 0.03593 | 0.0 | 0.66 Comm | 0.040855 | 0.040855 | 0.040855 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.02 Other | | 0.1191 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876632 -10.001625 -10.001625 18.711847 4.0586484 -2.3952421 54.472135 -10.001625 0 876700 -10.002869 -10.002869 -0.56938514 -1.5258308 -0.38459769 0.20227311 -10.002869 0 876800 -10.002886 -10.002886 0.041658428 0.40120793 -0.20037833 -0.075854317 -10.002886 0 876900 -10.002887 -10.002887 -0.057484337 -0.044116497 0.12321624 -0.25155276 -10.002887 0 877000 -10.002887 -10.002887 -0.0044505055 -0.0033777344 -0.005711585 -0.0042621971 -10.002887 0 877100 -10.002887 -10.002887 -0.00096715787 -0.00686564 -0.0095821291 0.013546295 -10.002887 0 877200 -10.002887 -10.002887 -0.010253644 -0.010579428 -0.0082512222 -0.011930283 -10.002887 0 877300 -10.002887 -10.002887 0.00037469301 0.0024017167 0.0021604174 -0.0034380551 -10.002887 0 877400 -10.002887 -10.002887 -0.00018335006 0.00046140053 0.00040346705 -0.0014149178 -10.002887 0 877500 -10.002887 -10.002887 0.000115033 0.00021842561 0.0002581615 -0.00013148811 -10.002887 0 877600 -10.002887 -10.002887 3.3398343e-05 4.9892401e-05 5.3840471e-05 -3.5378439e-06 -10.002887 0 877687 -10.002887 -10.002887 7.543871e-07 3.703e-07 3.8711848e-07 1.5057428e-06 -10.002887 0 Loop time of 8.11419 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0016245043 -10.0028871187 -10.0028871187 Force two-norm initial, final = 0.146771 5.58762e-09 Force max component initial, final = 0.142779 3.9464e-09 Final line search alpha, max atom move = 0.5 1.9732e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8454 | 7.8454 | 7.8454 | 0.0 | 96.69 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 0.35 Comm | 0.060567 | 0.060567 | 0.060567 | 0.0 | 0.75 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.02 Other | | 0.1783 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 877687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877687 -9.9934914 -9.9934914 18.109269 1.8320883 -1.3470713 53.842791 -9.9934914 0 877700 -9.9944686 -9.9944686 -1.035207 -0.46288713 -0.68575441 -1.9569795 -9.9944686 0 877800 -9.9946953 -9.9946953 -0.098370625 -0.18985195 -0.041425079 -0.063834849 -9.9946953 0 877900 -9.9946956 -9.9946956 -0.0085132018 -0.039798765 0.030102846 -0.015843687 -9.9946956 0 878000 -9.9946957 -9.9946957 -0.038173535 -0.034690465 0.0040444651 -0.083874604 -9.9946957 0 878100 -9.9946957 -9.9946957 -0.00080119706 -0.0016031505 0.00050676365 -0.0013072043 -9.9946957 0 878200 -9.9946957 -9.9946957 -9.4959478e-05 -7.0088593e-05 -5.7916578e-05 -0.00015687326 -9.9946957 0 878284 -9.9946957 -9.9946957 -1.5047809e-05 -1.9350122e-05 -5.4349404e-05 2.8556099e-05 -9.9946957 0 Loop time of 4.6366 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 = -9.99349142872 -9.99469569336 -9.99469569336 Force two-norm initial, final = 0.144651 1.71234e-07 Force max component initial, final = 0.141218 1.4263e-07 Final line search alpha, max atom move = 1 1.4263e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4678 | 4.4678 | 4.4678 | 0.0 | 96.36 Neigh | 0.030866 | 0.030866 | 0.030866 | 0.0 | 0.67 Comm | 0.034923 | 0.034923 | 0.034923 | 0.0 | 0.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.1022 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 878284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878284 -9.9861762 -9.9861762 16.742825 0.25698705 -0.53488861 50.506377 -9.9861762 0 878300 -9.9870709 -9.9870709 -0.52172015 3.2182231 -3.8708457 -0.91253784 -9.9870709 0 878400 -9.9872219 -9.9872219 0.20972351 0.30665088 0.065749926 0.25676972 -9.9872219 0 878500 -9.9872242 -9.9872242 0.076055854 -0.10847954 0.23738417 0.099262932 -9.9872242 0 878600 -9.9872246 -9.9872246 0.022918569 0.04160448 0.041040926 -0.013889699 -9.9872246 0 878700 -9.9872248 -9.9872248 0.0050439125 0.006966396 0.006828923 0.0013364187 -9.9872248 0 878800 -9.9872248 -9.9872248 -3.8911724e-05 1.9997489e-05 -8.9114357e-05 -4.7618305e-05 -9.9872248 0 878856 -9.9872248 -9.9872248 -1.0210004e-05 -7.179285e-06 -2.7639744e-05 4.189018e-06 -9.9872248 0 Loop time of 4.38978 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 = -9.986176209 -9.98722476683 -9.98722476683 Force two-norm initial, final = 0.135557 1.02397e-07 Force max component initial, final = 0.132552 7.25798e-08 Final line search alpha, max atom move = 1 7.25798e-08 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2312 | 4.2312 | 4.2312 | 0.0 | 96.39 Neigh | 0.028131 | 0.028131 | 0.028131 | 0.0 | 0.64 Comm | 0.032981 | 0.032981 | 0.032981 | 0.0 | 0.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.02 Other | | 0.09665 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 878856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878856 -9.9797828 -9.9797828 14.754601 -0.93284811 -0.29827992 45.49493 -9.9797828 0 878900 -9.9805815 -9.9805815 -0.38256371 -0.24862498 -0.65869077 -0.24037537 -9.9805815 0 879000 -9.9806307 -9.9806307 0.01109962 -0.42098624 0.86776308 -0.41347797 -9.9806307 0 879100 -9.9806311 -9.9806311 -0.00055145894 0.032743934 -0.01163516 -0.02276315 -9.9806311 0 879200 -9.9806311 -9.9806311 -0.0034849742 0.0038248074 -0.006987845 -0.0072918849 -9.9806311 0 879300 -9.9806311 -9.9806311 -4.7320869e-05 3.6272613e-05 0.00018716133 -0.00036539655 -9.9806311 0 879400 -9.9806311 -9.9806311 -1.6441808e-06 4.2002929e-07 -1.5537028e-06 -3.7988689e-06 -9.9806311 0 879500 -9.9806311 -9.9806311 -6.0930526e-08 -8.5218022e-08 -5.211419e-08 -4.5459367e-08 -9.9806311 0 879600 -9.9806311 -9.9806311 -5.5751414e-09 -5.2011485e-09 -4.9841678e-09 -6.540108e-09 -9.9806311 0 879700 -9.9806311 -9.9806311 3.3314841e-09 5.4626296e-09 5.6915878e-09 -1.1597652e-09 -9.9806311 0 879774 -9.9806311 -9.9806311 1.1323034e-09 1.3574505e-09 1.4570821e-09 5.8237771e-10 -9.9806311 0 Loop time of 7.10475 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 = -9.97978278572 -9.98063106085 -9.98063106085 Force two-norm initial, final = 0.122119 5.5069e-12 Force max component initial, final = 0.119474 3.82837e-12 Final line search alpha, max atom move = 1 3.82837e-12 Iterations, force evaluations = 918 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8726 | 6.8726 | 6.8726 | 0.0 | 96.73 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.33 Comm | 0.051692 | 0.051692 | 0.051692 | 0.0 | 0.73 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Other | | 0.1555 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879774 -9.9806329 -9.9806329 -0.0036302311 -0.0008626788 0.0013661632 -0.011394178 -9.9806329 0 879800 -9.9806329 -9.9806329 -0.00032979734 -0.0017940536 0.00014977058 0.000654891 -9.9806329 0 879900 -9.9806329 -9.9806329 0.00020827206 -0.00039291911 0.00042813026 0.00058960504 -9.9806329 0 880000 -9.9806329 -9.9806329 7.5926834e-05 4.3692643e-05 0.00010364997 8.0437887e-05 -9.9806329 0 880091 -9.9806329 -9.9806329 -3.291084e-05 -6.3095188e-05 -2.2163311e-05 -1.3474021e-05 -9.9806329 0 Loop time of 2.45428 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98063286375 -9.98063286381 -9.98063286381 Force two-norm initial, final = 3.08715e-05 1.79827e-07 Force max component initial, final = 2.99392e-05 1.65788e-07 Final line search alpha, max atom move = 1 1.65788e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3828 | 2.3828 | 2.3828 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 0.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.02 Other | | 0.05361 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 880091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880091 -9.9742982 -9.9742982 12.704515 -1.6128039 -0.076354913 39.802703 -9.9742982 0 880100 -9.9747436 -9.9747436 7.6036804 12.355258 11.468425 -1.0126424 -9.9747436 0 880200 -9.9749498 -9.9749498 0.11515061 0.13481726 -0.2838723 0.49450688 -9.9749498 0 880300 -9.9749504 -9.9749504 0.17650274 0.14807574 0.18082544 0.20060705 -9.9749504 0 880400 -9.9749508 -9.9749508 0.066341823 0.16788585 0.1008318 -0.069692177 -9.9749508 0 880500 -9.9749509 -9.9749509 0.01483035 0.010822418 0.018642709 0.015025923 -9.9749509 0 880600 -9.974951 -9.974951 0.011537959 0.011710711 0.015982943 0.0069202217 -9.974951 0 880700 -9.974951 -9.974951 0.0074754263 0.0069773373 0.010255392 0.0051935498 -9.974951 0 880800 -9.974951 -9.974951 0.00026394602 -0.0054170668 0.0011665482 0.0050423567 -9.974951 0 880900 -9.974951 -9.974951 -0.00085495779 0.0093849193 -0.0020067746 -0.0099430181 -9.974951 0 881000 -9.974951 -9.974951 -7.3809831e-06 -5.5898665e-06 -4.5311e-05 2.8757917e-05 -9.974951 0 881100 -9.974951 -9.974951 2.8568284e-05 1.8169429e-05 6.2994041e-05 4.5413821e-06 -9.974951 0 881148 -9.974951 -9.974951 1.0824651e-09 -2.5978537e-08 1.055429e-08 1.8671642e-08 -9.974951 0 Loop time of 8.17964 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 = -9.97429820892 -9.97495098587 -9.97495098587 Force two-norm initial, final = 0.106902 1.49419e-09 Force max component initial, final = 0.104585 3.23167e-10 Final line search alpha, max atom move = 0.5 1.61584e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9106 | 7.9106 | 7.9106 | 0.0 | 96.71 Neigh | 0.027952 | 0.027952 | 0.027952 | 0.0 | 0.34 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.73 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.02 Other | | 0.1799 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 881148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881148 -9.9696788 -9.9696788 10.734702 -1.8304581 0.039830349 33.994733 -9.9696788 0 881200 -9.9701407 -9.9701407 -0.29361194 1.3319258 0.19990771 -2.4126693 -9.9701407 0 881300 -9.9701573 -9.9701573 -0.0064704606 -0.59641052 0.42487712 0.15212202 -9.9701573 0 881400 -9.9701578 -9.9701578 -0.015949376 0.13274454 -0.073540955 -0.10705172 -9.9701578 0 881500 -9.9701579 -9.9701579 -0.0040005951 -0.0074590379 -0.0073287147 0.0027859673 -9.9701579 0 881600 -9.9701579 -9.9701579 -0.00059519673 -0.0047850014 1.5889085e-05 0.0029835221 -9.9701579 0 881700 -9.9701579 -9.9701579 -0.00051329405 0.0022117941 -0.0021615845 -0.0015900918 -9.9701579 0 881800 -9.9701579 -9.9701579 -0.00018065623 -0.00077874424 0.00047039036 -0.00023361479 -9.9701579 0 881900 -9.9701579 -9.9701579 -1.5309552e-05 -9.2827342e-05 5.073535e-05 -3.8366641e-06 -9.9701579 0 881910 -9.9701579 -9.9701579 -4.7622393e-05 -0.00015058675 -6.6835143e-05 7.4554715e-05 -9.9701579 0 Loop time of 5.92397 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 = -9.96967878054 -9.9701579095 -9.9701579095 Force two-norm initial, final = 0.0913517 5.42628e-07 Force max component initial, final = 0.0893699 3.9608e-07 Final line search alpha, max atom move = 1 3.9608e-07 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7242 | 5.7242 | 5.7242 | 0.0 | 96.63 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.43 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 0.73 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.01 Other | | 0.1299 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 881910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881910 -9.9658806 -9.9658806 8.8078591 -1.8368031 0.092781511 28.167599 -9.9658806 0 882000 -9.966212 -9.966212 0.050265258 0.24790755 0.17317643 -0.2702882 -9.966212 0 882100 -9.966213 -9.966213 -0.076561049 -0.082348055 -0.074386998 -0.072948096 -9.966213 0 882200 -9.966213 -9.966213 0.1190923 0.096464494 0.12384869 0.13696372 -9.966213 0 882300 -9.9662131 -9.9662131 -0.012729628 -0.0047629605 -0.010868508 -0.022557415 -9.9662131 0 882400 -9.9662131 -9.9662131 -0.0022141617 -0.0032864072 5.7799517e-06 -0.0033618579 -9.9662131 0 882467 -9.9662131 -9.9662131 0.00023398203 0.00070450784 -0.00016268987 0.00016012812 -9.9662131 0 Loop time of 4.25293 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 = -9.96588059627 -9.96621310852 -9.96621310852 Force two-norm initial, final = 0.0757427 2.01884e-06 Force max component initial, final = 0.0740839 1.85371e-06 Final line search alpha, max atom move = 1 1.85371e-06 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1109 | 4.1109 | 4.1109 | 0.0 | 96.66 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 0.36 Comm | 0.031731 | 0.031731 | 0.031731 | 0.0 | 0.75 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.02 Other | | 0.094 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 882467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882467 -9.9628541 -9.9628541 7.0156369 -1.6160665 0.15447558 22.508501 -9.9628541 0 882500 -9.9630533 -9.9630533 -0.25371804 -0.09061901 -0.2898413 -0.38069382 -9.9630533 0 882600 -9.9630691 -9.9630691 0.0030456544 -0.055029215 0.038855673 0.025310505 -9.9630691 0 882700 -9.9630692 -9.9630692 0.0067282126 0.01969572 -0.0029638905 0.0034528079 -9.9630692 0 882800 -9.9630692 -9.9630692 -0.00031115726 0.00069508763 -0.0013575973 -0.00027096211 -9.9630692 0 882900 -9.9630692 -9.9630692 -1.9700692e-05 -3.1218227e-05 9.2198839e-05 -0.00012008269 -9.9630692 0 883000 -9.9630692 -9.9630692 1.2117303e-05 -2.168253e-05 1.8413413e-05 3.9621025e-05 -9.9630692 0 883020 -9.9630692 -9.9630692 -1.884505e-06 -3.5579978e-06 -2.676355e-06 5.8083775e-07 -9.9630692 0 Loop time of 4.2646 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 = -9.9628541405 -9.96306920609 -9.96306920609 Force two-norm initial, final = 0.0605535 1.46566e-08 Force max component initial, final = 0.0592224 9.36466e-09 Final line search alpha, max atom move = 1 9.36466e-09 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1225 | 4.1225 | 4.1225 | 0.0 | 96.67 Neigh | 0.016095 | 0.016095 | 0.016095 | 0.0 | 0.38 Comm | 0.031349 | 0.031349 | 0.031349 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.02 Other | | 0.0938 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 883020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883020 -9.9605642 -9.9605642 5.1271154 -1.6177342 0.048796675 16.950284 -9.9605642 0 883100 -9.9606881 -9.9606881 0.069129601 0.08258797 0.049265124 0.075535709 -9.9606881 0 883200 -9.9606885 -9.9606885 -0.051654935 -0.052141546 -0.099288532 -0.0035347258 -9.9606885 0 883300 -9.9606886 -9.9606886 -0.0046920946 -0.037902479 0.0046229811 0.019203214 -9.9606886 0 883400 -9.9606886 -9.9606886 0.0011593981 -0.0025052353 -0.00093542187 0.0069188514 -9.9606886 0 883500 -9.9606886 -9.9606886 0.0016807687 0.00026270094 0.0074319389 -0.0026523338 -9.9606886 0 883600 -9.9606886 -9.9606886 -0.0010950913 -0.0016907556 -0.0010638453 -0.00053067292 -9.9606886 0 883700 -9.9606886 -9.9606886 0.00021228434 6.3552696e-05 0.0002121202 0.00036118013 -9.9606886 0 883731 -9.9606886 -9.9606886 -2.3788397e-07 1.7170932e-05 -2.0143716e-05 2.2591319e-06 -9.9606886 0 Loop time of 5.42852 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 = -9.9605641685 -9.96068858885 -9.96068858885 Force two-norm initial, final = 0.0456939 9.70483e-08 Force max component initial, final = 0.044612 5.30282e-08 Final line search alpha, max atom move = 0.5 2.65141e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2544 | 5.2544 | 5.2544 | 0.0 | 96.79 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 0.24 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 0.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.1204 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 883731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883731 -9.958974 -9.958974 3.6247229 -0.95046167 0.017025865 11.807605 -9.958974 0 883800 -9.9590336 -9.9590336 0.15646476 0.18671578 0.07907092 0.20360756 -9.9590336 0 883900 -9.9590345 -9.9590345 -0.064181385 -0.19360613 -0.10000279 0.10106476 -9.9590345 0 884000 -9.9590346 -9.9590346 -0.013704125 0.11015113 -0.055315262 -0.09594824 -9.9590346 0 884100 -9.9590349 -9.9590349 -0.070681733 -0.046703476 -0.060102102 -0.10523962 -9.9590349 0 884200 -9.9590349 -9.9590349 -0.00010422641 -0.0044403996 -0.0013104852 0.0054382056 -9.9590349 0 884290 -9.9590349 -9.9590349 -8.5531359e-05 -0.00034845125 -0.00017054502 0.00026240219 -9.9590349 0 Loop time of 4.28316 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95897397595 -9.95903492446 -9.95903492446 Force two-norm initial, final = 0.031786 1.61721e-06 Force max component initial, final = 0.0310842 9.17484e-07 Final line search alpha, max atom move = 1 9.17484e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1459 | 4.1459 | 4.1459 | 0.0 | 96.79 Neigh | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.26 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 0.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.09431 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 884290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884290 -9.9580571 -9.9580571 2.1062681 -0.48332777 0.043227755 6.7589044 -9.9580571 0 884300 -9.9580732 -9.9580732 0.80233591 1.7847474 0.60530185 0.016958441 -9.9580732 0 884400 -9.9580777 -9.9580777 -0.041789689 -0.043064782 -0.067759212 -0.014545072 -9.9580777 0 884500 -9.9580777 -9.9580777 -0.0011485846 -0.0018304709 -0.0012940797 -0.00032120336 -9.9580777 0 884600 -9.9580777 -9.9580777 -8.2349622e-05 -0.00012387004 -2.2605788e-05 -0.00010057303 -9.9580777 0 884645 -9.9580777 -9.9580777 -2.4543736e-07 -3.3970496e-07 1.4024998e-07 -5.3685709e-07 -9.9580777 0 Loop time of 2.72844 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 = -9.95805711312 -9.95807766913 -9.95807766913 Force two-norm initial, final = 0.0181845 6.94227e-08 Force max component initial, final = 0.0177962 1.44102e-08 Final line search alpha, max atom move = 0.5 7.20509e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6417 | 2.6417 | 2.6417 | 0.0 | 96.82 Neigh | 0.0059988 | 0.0059988 | 0.0059988 | 0.0 | 0.22 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.02 Other | | 0.06045 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 884645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884645 -9.9578075 -9.9578075 0.38556191 -0.42039617 -0.021528336 1.5986102 -9.9578075 0 884700 -9.9578089 -9.9578089 -0.0033478213 0.034788297 -0.03954464 -0.0052871204 -9.9578089 0 884800 -9.9578089 -9.9578089 -0.013132863 -0.013256777 -0.018839593 -0.0073022177 -9.9578089 0 884900 -9.9578089 -9.9578089 0.0029650941 0.0057485581 4.2305351e-05 0.0031044187 -9.9578089 0 885000 -9.9578089 -9.9578089 0.00058423128 0.0025921702 0.00078126759 -0.001620744 -9.9578089 0 885049 -9.9578089 -9.9578089 -0.00011388655 -0.00016917994 -0.00027464928 0.00010216956 -9.9578089 0 Loop time of 3.02285 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95780750185 -9.9578089489 -9.9578089489 Force two-norm initial, final = 0.00445845 1.32409e-06 Force max component initial, final = 0.00420958 7.23239e-07 Final line search alpha, max atom move = 1 7.23239e-07 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9331 | 2.9331 | 2.9331 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.72 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.02 Other | | 0.06735 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 885049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885049 -9.9582112 -9.9582112 -0.67053149 0.42592902 0.092041575 -2.5295651 -9.9582112 0 885100 -9.9582144 -9.9582144 -0.03309231 -0.11324269 0.076859734 -0.062893973 -9.9582144 0 885200 -9.9582146 -9.9582146 -0.044130307 -0.10711091 -0.013365828 -0.011914186 -9.9582146 0 885300 -9.9582146 -9.9582146 -0.0040584894 0.0035333622 -0.014294911 -0.0014139194 -9.9582146 0 885400 -9.9582146 -9.9582146 -0.0038462259 -0.0026402408 -0.0047127424 -0.0041856947 -9.9582146 0 885500 -9.9582146 -9.9582146 0.0010495539 0.00067031042 0.0013964428 0.0010819083 -9.9582146 0 885600 -9.9582146 -9.9582146 0.0014899868 0.00222874 0.0014697342 0.00077148634 -9.9582146 0 885700 -9.9582146 -9.9582146 0.00013722136 0.000179927 0.00029720018 -6.5463101e-05 -9.9582146 0 885772 -9.9582146 -9.9582146 -1.6369835e-06 2.2222586e-07 -2.1403617e-06 -2.9928148e-06 -9.9582146 0 Loop time of 5.52653 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 = -9.95821124744 -9.95821464852 -9.95821464852 Force two-norm initial, final = 0.00691207 1.72151e-08 Force max component initial, final = 0.00666118 7.88108e-09 Final line search alpha, max atom move = 0.5 3.94054e-09 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.361 | 5.361 | 5.361 | 0.0 | 97.01 Neigh | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.04 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.72 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.1223 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 885772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885772 -9.9592798 -9.9592798 -2.2806276 0.69154827 -0.061041459 -7.4723896 -9.9592798 0 885800 -9.9593037 -9.9593037 -0.14791226 -0.036142748 -0.26547855 -0.14211548 -9.9593037 0 885900 -9.9593054 -9.9593054 -0.08683784 -0.20925151 -0.1261231 0.074861093 -9.9593054 0 886000 -9.9593058 -9.9593058 0.07101179 0.090504883 0.097105525 0.025424962 -9.9593058 0 886100 -9.9593059 -9.9593059 -0.018919524 -0.053948198 -0.069770531 0.066960157 -9.9593059 0 886200 -9.9593059 -9.9593059 -0.0048933173 -0.016339187 -0.0040729655 0.0057322006 -9.9593059 0 886300 -9.9593059 -9.9593059 -0.0080654946 -0.0088773935 -0.0059604941 -0.0093585961 -9.9593059 0 886400 -9.9593059 -9.9593059 -0.00018365191 -0.00058122841 4.4156093e-05 -1.3883426e-05 -9.9593059 0 886478 -9.9593059 -9.9593059 1.2578699e-08 -2.6755708e-06 4.0472912e-06 -1.3339844e-06 -9.9593059 0 Loop time of 5.48345 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 = -9.9592798435 -9.95930591351 -9.95930591351 Force two-norm initial, final = 0.0201336 3.87444e-07 Force max component initial, final = 0.0196766 8.05874e-08 Final line search alpha, max atom move = 0.5 4.02937e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.318 | 5.318 | 5.318 | 0.0 | 96.98 Neigh | 0.0040703 | 0.0040703 | 0.0040703 | 0.0 | 0.07 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.02 Other | | 0.121 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 886478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886478 -9.9610301 -9.9610301 -3.8126229 0.77198191 -0.19369687 -12.016154 -9.9610301 0 886500 -9.9610906 -9.9610906 0.013703993 -0.03648421 -0.12421443 0.20181062 -9.9610906 0 886600 -9.9610991 -9.9610991 0.14280925 0.38571276 -0.15810629 0.20082129 -9.9610991 0 886700 -9.9610993 -9.9610993 0.077704853 0.01722311 0.13744296 0.078448493 -9.9610993 0 886800 -9.9610993 -9.9610993 0.0077709566 0.020664383 -0.021971027 0.024619514 -9.9610993 0 886900 -9.9610993 -9.9610993 -0.0069243291 -0.030979492 -0.0010474963 0.011254001 -9.9610993 0 887000 -9.9610993 -9.9610993 -0.00026775598 0.0015554125 -0.00068993075 -0.0016687497 -9.9610993 0 887100 -9.9610993 -9.9610993 0.00011183194 -1.8012942e-05 0.00013620759 0.00021730117 -9.9610993 0 887184 -9.9610993 -9.9610993 -1.6511488e-10 2.431743e-09 -5.1492297e-09 2.222142e-09 -9.9610993 0 Loop time of 5.46807 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 = -9.96103010341 -9.96109929933 -9.96109929933 Force two-norm initial, final = 0.0323144 2.2466e-09 Force max component initial, final = 0.0316378 5.09204e-10 Final line search alpha, max atom move = 0.5 2.54602e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2976 | 5.2976 | 5.2976 | 0.0 | 96.88 Neigh | 0.0090115 | 0.0090115 | 0.0090115 | 0.0 | 0.16 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 0.72 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.02 Other | | 0.1209 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 887184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887184 -9.9634928 -9.9634928 -5.0896834 1.2158717 -0.090599709 -16.394322 -9.9634928 0 887200 -9.963604 -9.963604 0.50796351 0.1723547 0.75927724 0.59225859 -9.963604 0 887300 -9.9636246 -9.9636246 -0.017155989 -0.53640573 0.10486365 0.38007412 -9.9636246 0 887400 -9.963625 -9.963625 0.00091433426 -0.13514066 0.10731533 0.030568326 -9.963625 0 887500 -9.9636251 -9.9636251 0.037121877 -0.014709556 0.1217403 0.0043348856 -9.9636251 0 887600 -9.9636252 -9.9636252 0.0029350356 0.0016557377 0.0075457944 -0.00039642532 -9.9636252 0 887700 -9.9636252 -9.9636252 0.00043246889 -0.0001380962 0.00034484991 0.001090653 -9.9636252 0 887733 -9.9636252 -9.9636252 -6.7441484e-05 4.1232687e-05 -0.00014679807 -9.6759068e-05 -9.9636252 0 Loop time of 4.25423 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96349282605 -9.96362515411 -9.96362515411 Force two-norm initial, final = 0.0441193 4.77569e-07 Force max component initial, final = 0.0431571 3.86349e-07 Final line search alpha, max atom move = 1 3.86349e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1202 | 4.1202 | 4.1202 | 0.0 | 96.85 Neigh | 0.0087266 | 0.0087266 | 0.0087266 | 0.0 | 0.21 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 0.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.02 Other | | 0.09349 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 887733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887733 -9.9667064 -9.9667064 -6.2818269 1.6294306 0.1483352 -20.623247 -9.9667064 0 887800 -9.966919 -9.966919 -0.016051244 -0.031866398 0.15046894 -0.16675627 -9.966919 0 887900 -9.9669226 -9.9669226 0.084061399 0.039167272 0.10070535 0.11231157 -9.9669226 0 888000 -9.9669226 -9.9669226 -0.0014725385 -0.0028723927 -0.00094580729 -0.00059941564 -9.9669226 0 888088 -9.9669226 -9.9669226 8.0395556e-08 2.7811417e-07 2.7575903e-09 -3.9685089e-08 -9.9669226 0 Loop time of 2.67806 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96670642565 -9.96692258109 -9.96692258109 Force two-norm initial, final = 0.0555326 3.92346e-08 Force max component initial, final = 0.0542754 7.72586e-09 Final line search alpha, max atom move = 0.5 3.86293e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.587 | 2.587 | 2.587 | 0.0 | 96.60 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 0.43 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.75 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Other | | 0.05911 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888088 -9.9707079 -9.9707079 -7.9013331 1.5142203 -0.048480148 -25.169739 -9.9707079 0 888100 -9.9709656 -9.9709656 0.73499901 0.47705939 0.35600985 1.3719278 -9.9709656 0 888200 -9.9710309 -9.9710309 -0.01792765 -0.13970817 0.0092276004 0.076697616 -9.9710309 0 888300 -9.9710322 -9.9710322 -0.045810515 -0.052155785 0.019440624 -0.10471638 -9.9710322 0 888400 -9.9710325 -9.9710325 -0.059568437 0.0038022589 -0.19856481 0.016057238 -9.9710325 0 888500 -9.9710325 -9.9710325 0.0002178779 0.0061158287 -0.0040826444 -0.0013795505 -9.9710325 0 888600 -9.9710326 -9.9710326 -0.0034625972 -0.0066993247 -0.0080011144 0.0043126476 -9.9710326 0 888700 -9.9710326 -9.9710326 0.0022437393 0.00061453235 0.0043755328 0.0017411527 -9.9710326 0 888800 -9.9710326 -9.9710326 2.6395232e-05 0.00010098685 0.00072290347 -0.00074470462 -9.9710326 0 888900 -9.9710326 -9.9710326 -8.8504795e-05 -1.7085265e-05 -0.00011031835 -0.00013811077 -9.9710326 0 889000 -9.9710326 -9.9710326 5.2192855e-06 2.968949e-05 -5.4895811e-05 4.0864177e-05 -9.9710326 0 889100 -9.9710326 -9.9710326 8.5682454e-06 2.0636058e-05 2.2976537e-06 2.7710244e-06 -9.9710326 0 889153 -9.9710326 -9.9710326 -1.9881794e-08 1.4642364e-07 -2.4465727e-08 -1.8160329e-07 -9.9710326 0 Loop time of 8.23219 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 = -9.97070789134 -9.97103255041 -9.97103255041 Force two-norm initial, final = 0.0676676 1.46356e-08 Force max component initial, final = 0.0662194 3.22141e-09 Final line search alpha, max atom move = 0.5 1.61071e-09 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9758 | 7.9758 | 7.9758 | 0.0 | 96.89 Neigh | 0.014032 | 0.014032 | 0.014032 | 0.0 | 0.17 Comm | 0.059415 | 0.059415 | 0.059415 | 0.0 | 0.72 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.02 Other | | 0.1814 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48136 ave 48136 max 48136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48136 Ave neighs/atom = 414.966 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 : 889153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889153 -9.9755454 -9.9755454 -9.3705763 1.4202906 -0.047612434 -29.484407 -9.9755454 0 889200 -9.9759643 -9.9759643 0.7960302 -1.0690701 2.7938893 0.66327147 -9.9759643 0 889300 -9.9759994 -9.9759994 -0.025622647 0.096386287 -0.0031120597 -0.17014217 -9.9759994 0 889400 -9.9759995 -9.9759995 -0.052889698 -0.041311739 -0.06319999 -0.054157363 -9.9759995 0 889500 -9.9759996 -9.9759996 -0.044157483 -0.071381885 -0.041593496 -0.019497068 -9.9759996 0 889600 -9.9759996 -9.9759996 0.0011634685 -0.0024755217 -0.0029964597 0.0089623869 -9.9759996 0 889700 -9.9759996 -9.9759996 -0.0040086643 -0.0079931788 -0.0093124044 0.0052795903 -9.9759996 0 889800 -9.9759996 -9.9759996 -0.00072552341 -0.00081048612 -0.00088406168 -0.00048202242 -9.9759996 0 889900 -9.9759996 -9.9759996 7.3582703e-05 0.00012402285 4.8675472e-05 4.8049787e-05 -9.9759996 0 890000 -9.9759996 -9.9759996 5.5220358e-07 -1.1573879e-06 1.9736067e-06 8.4039196e-07 -9.9759996 0 890100 -9.9759996 -9.9759996 3.4347304e-08 -1.228886e-08 4.3137848e-08 7.2192924e-08 -9.9759996 0 890186 -9.9759996 -9.9759996 2.7813454e-11 5.9587738e-09 8.7276717e-09 -1.4603005e-08 -9.9759996 0 Loop time of 8.01112 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 = -9.9755453822 -9.97599961353 -9.97599961353 Force two-norm initial, final = 0.079211 4.75364e-11 Force max component initial, final = 0.0775404 3.84042e-11 Final line search alpha, max atom move = 1 3.84042e-11 Iterations, force evaluations = 1033 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7514 | 7.7514 | 7.7514 | 0.0 | 96.76 Neigh | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.29 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 0.73 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.02 Other | | 0.1768 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 890186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890186 -9.9812578 -9.9812578 -10.797531 1.120151 0.053332214 -33.566077 -9.9812578 0 890200 -9.9817411 -9.9817411 2.7400884 7.9758347 -4.011438 4.2558684 -9.9817411 0 890300 -9.9818531 -9.9818531 -0.68637992 -1.4751797 0.059699794 -0.6436599 -9.9818531 0 890400 -9.9818598 -9.9818598 -0.32090805 -0.52853589 -0.43673601 0.0025477408 -9.9818598 0 890500 -9.9818604 -9.9818604 0.076532198 0.059344722 -0.077752621 0.24800449 -9.9818604 0 890600 -9.9818608 -9.9818608 0.04092042 0.0078530441 0.062645704 0.052262511 -9.9818608 0 890700 -9.9818608 -9.9818608 0.00064862184 0.0023381388 0.0016317712 -0.0020240445 -9.9818608 0 890800 -9.9818608 -9.9818608 0.0015375869 0.0005522151 0.0025823359 0.0014782095 -9.9818608 0 890895 -9.9818608 -9.9818608 7.8169545e-07 1.8482149e-05 -2.1527544e-05 5.3904807e-06 -9.9818608 0 Loop time of 5.46032 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98125784407 -9.98186081623 -9.98186081623 Force two-norm initial, final = 0.0901243 3.40332e-07 Force max component initial, final = 0.0882339 6.48875e-08 Final line search alpha, max atom move = 0.5 3.24437e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2642 | 5.2642 | 5.2642 | 0.0 | 96.41 Neigh | 0.034141 | 0.034141 | 0.034141 | 0.0 | 0.63 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 0.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.1197 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 890895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890895 -9.9878597 -9.9878597 -12.165191 0.5526637 0.24293577 -37.291173 -9.9878597 0 890900 -9.9882827 -9.9882827 -28.803633 -17.497496 -17.327573 -51.585831 -9.9882827 0 891000 -9.9886185 -9.9886185 0.068503125 0.22981221 -0.0043015998 -0.020001234 -9.9886185 0 891100 -9.9886226 -9.9886226 0.043060821 0.053644471 0.020927186 0.054610807 -9.9886226 0 891200 -9.9886227 -9.9886227 0.0040760458 -0.0016513892 -0.0018739631 0.01575349 -9.9886227 0 891300 -9.9886227 -9.9886227 0.0036486767 -0.01153567 0.018993991 0.003487709 -9.9886227 0 891400 -9.9886227 -9.9886227 -0.003680529 -0.0078568672 0.00053373371 -0.0037184536 -9.9886227 0 891500 -9.9886227 -9.9886227 -0.0021758728 -0.0011780196 -0.0031439246 -0.0022056741 -9.9886227 0 891600 -9.9886227 -9.9886227 -1.2590537e-07 -7.6204886e-07 1.569812e-06 -1.1854792e-06 -9.9886227 0 891700 -9.9886227 -9.9886227 1.834256e-05 2.0007114e-05 -4.301568e-06 3.9322133e-05 -9.9886227 0 891764 -9.9886227 -9.9886227 9.0559894e-06 -1.692301e-05 1.9393287e-05 2.4697691e-05 -9.9886227 0 Loop time of 6.69156 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98785973434 -9.98862265978 -9.98862265978 Force two-norm initial, final = 0.100087 9.43594e-08 Force max component initial, final = 0.0979745 6.48894e-08 Final line search alpha, max atom move = 1 6.48894e-08 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4723 | 6.4723 | 6.4723 | 0.0 | 96.72 Neigh | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.33 Comm | 0.049284 | 0.049284 | 0.049284 | 0.0 | 0.74 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.02 Other | | 0.1468 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 891764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891764 -9.9953122 -9.9953122 -13.509348 -0.40724696 0.57529761 -40.696096 -9.9953122 0 891800 -9.9961792 -9.9961792 -0.59096358 7.6030923 -6.2734218 -3.1025612 -9.9961792 0 891900 -9.9962324 -9.9962324 -0.076446815 -0.091877221 -0.28666809 0.14920487 -9.9962324 0 892000 -9.9962328 -9.9962328 0.10123641 0.12071859 0.098831354 0.084159295 -9.9962328 0 892100 -9.9962329 -9.9962329 -0.017991632 -0.027295946 -0.011013669 -0.015665282 -9.9962329 0 892200 -9.9962329 -9.9962329 -0.00012366163 -3.26477e-05 -0.00018611101 -0.00015222617 -9.9962329 0 892300 -9.9962329 -9.9962329 0.00029007662 0.00046302362 0.00011096723 0.00029623902 -9.9962329 0 892396 -9.9962329 -9.9962329 2.2152284e-07 1.7379916e-07 7.8662681e-07 -2.9585746e-07 -9.9962329 0 Loop time of 4.83452 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 = -9.99531220888 -9.99623293616 -9.99623293616 Force two-norm initial, final = 0.109198 2.72403e-09 Force max component initial, final = 0.106858 2.06434e-09 Final line search alpha, max atom move = 1 2.06434e-09 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6579 | 4.6579 | 4.6579 | 0.0 | 96.35 Neigh | 0.03296 | 0.03296 | 0.03296 | 0.0 | 0.68 Comm | 0.03675 | 0.03675 | 0.03675 | 0.0 | 0.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.02 Other | | 0.106 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892396 -10.003475 -10.003475 -14.407841 -1.842207 1.0098601 -42.391175 -10.003475 0 892400 -10.003896 -10.003896 6.7823802 31.983082 31.1121 -42.748041 -10.003896 0 892500 -10.004503 -10.004503 -0.16056177 -0.12847441 -0.57677311 0.2235622 -10.004503 0 892600 -10.004507 -10.004507 0.049479731 0.028119689 -0.042123575 0.16244308 -10.004507 0 892700 -10.004508 -10.004508 0.014079658 -0.014695732 -0.011956022 0.06889073 -10.004508 0 892800 -10.004508 -10.004508 -0.002789711 9.7023032e-05 -0.0038610916 -0.0046050645 -10.004508 0 892900 -10.004508 -10.004508 5.7504544e-05 4.2437733e-05 0.00019510143 -6.5025532e-05 -10.004508 0 893000 -10.004508 -10.004508 5.2777991e-07 -8.4653073e-07 1.8251048e-06 6.0476566e-07 -10.004508 0 893100 -10.004508 -10.004508 1.0370991e-09 -1.2818293e-08 -4.8907296e-08 6.4836887e-08 -10.004508 0 893103 -10.004508 -10.004508 1.2732059e-08 1.2812927e-08 1.2959579e-08 1.2423672e-08 -10.004508 0 Loop time of 5.5637 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0034747923 -10.0045080476 -10.0045080476 Force two-norm initial, final = 0.113905 7.51484e-11 Force max component initial, final = 0.11124 3.39874e-11 Final line search alpha, max atom move = 0.5 1.69937e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3541 | 5.3541 | 5.3541 | 0.0 | 96.23 Neigh | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.78 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 0.76 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.02 Other | | 0.1228 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 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 : 893103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893103 -10.012002 -10.012002 -14.572669 -3.3968894 2.0146633 -42.335782 -10.012002 0 893200 -10.013042 -10.013042 0.53406996 0.55335528 0.24909696 0.79975763 -10.013042 0 893300 -10.013056 -10.013056 0.026008281 -0.075076692 0.21363963 -0.060538089 -10.013056 0 893400 -10.013057 -10.013057 -0.16713997 -0.20951541 -0.11361164 -0.17829286 -10.013057 0 893500 -10.013057 -10.013057 0.0068796504 -0.044297788 -0.020140803 0.085077542 -10.013057 0 893600 -10.013057 -10.013057 -0.024802276 -0.012710291 -0.011220878 -0.05047566 -10.013057 0 893700 -10.013057 -10.013057 0.010645988 0.010178114 0.01052213 0.01123772 -10.013057 0 893800 -10.013057 -10.013057 -0.014014702 -0.020026198 -0.02020667 -0.0018112381 -10.013057 0 893900 -10.013057 -10.013057 0.00094573552 0.00080275546 0.0009632795 0.0010711716 -10.013057 0 894000 -10.013057 -10.013057 -1.6071571e-05 2.9547526e-05 -1.1107362e-05 -6.6654878e-05 -10.013057 0 894001 -10.013057 -10.013057 -2.8022668e-05 -6.4616194e-05 -1.7280396e-05 -2.171414e-06 -10.013057 0 Loop time of 6.9426 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 = -10.0120021467 -10.0130573538 -10.0130573538 Force two-norm initial, final = 0.11412 2.04004e-07 Force max component initial, final = 0.111023 1.69327e-07 Final line search alpha, max atom move = 1 1.69327e-07 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6894 | 6.6894 | 6.6894 | 0.0 | 96.35 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 0.71 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 0.75 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.02 Other | | 0.1505 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 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 : 894001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894001 -10.020284 -10.020284 -13.878393 -5.5047415 3.3598549 -39.490291 -10.020284 0 894100 -10.021206 -10.021206 -0.03872763 0.4036391 -0.70707805 0.18725607 -10.021206 0 894200 -10.021217 -10.021217 0.085834376 0.38561684 0.011746798 -0.13986051 -10.021217 0 894300 -10.021217 -10.021217 0.010515663 0.0080222989 0.016455989 0.0070686999 -10.021217 0 894400 -10.021217 -10.021217 -0.00022943509 -0.00021039194 -0.00050714272 2.9229379e-05 -10.021217 0 894500 -10.021217 -10.021217 -4.5755417e-05 -1.8521222e-05 -0.00011775182 -9.9320961e-07 -10.021217 0 894600 -10.021217 -10.021217 -6.2454039e-05 -6.7936468e-05 -8.8129352e-05 -3.1296299e-05 -10.021217 0 894608 -10.021217 -10.021217 8.6050943e-06 6.1003445e-06 2.4721124e-06 1.7242826e-05 -10.021217 0 Loop time of 4.67654 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0202838944 -10.0212169962 -10.0212169962 Force two-norm initial, final = 0.107375 5.76417e-08 Force max component initial, final = 0.103496 4.51956e-08 Final line search alpha, max atom move = 1 4.51956e-08 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.485 | 4.485 | 4.485 | 0.0 | 95.90 Neigh | 0.051955 | 0.051955 | 0.051955 | 0.0 | 1.11 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 0.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.1022 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894608 -10.027424 -10.027424 -11.895542 -7.7625316 5.0909147 -33.01501 -10.027424 0 894700 -10.028074 -10.028074 0.94163905 -0.64482737 2.5004315 0.969313 -10.028074 0 894800 -10.028077 -10.028077 -0.19831557 -0.283204 -0.14488179 -0.16686091 -10.028077 0 894900 -10.028077 -10.028077 0.0014889454 -0.01333265 0.024327593 -0.0065281071 -10.028077 0 895000 -10.028077 -10.028077 0.00082776535 0.0025083346 0.0018468952 -0.0018719338 -10.028077 0 895100 -10.028077 -10.028077 0.00077512651 0.00090893766 0.0011928747 0.00022356711 -10.028077 0 895120 -10.028077 -10.028077 0.00038579811 0.00050763212 0.00051775016 0.00013201206 -10.028077 0 Loop time of 4.00748 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0274237695 -10.0280774749 -10.0280774749 Force two-norm initial, final = 0.0919333 3.04738e-06 Force max component initial, final = 0.0864773 1.35537e-06 Final line search alpha, max atom move = 1 1.35537e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8655 | 3.8655 | 3.8655 | 0.0 | 96.46 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 0.60 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.02 Other | | 0.08745 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895120 -10.032407 -10.032407 -8.6254291 -9.8274692 7.1939664 -23.242784 -10.032407 0 895200 -10.03271 -10.03271 2.4899928 3.244408 0.37261299 3.8529574 -10.03271 0 895300 -10.032713 -10.032713 -6.3598909e-05 -0.028936129 -0.032127474 0.060872807 -10.032713 0 895400 -10.032713 -10.032713 -0.0056259009 0.012578712 0.02166882 -0.051125235 -10.032713 0 895500 -10.032713 -10.032713 0.01297236 -0.012024084 0.017984146 0.032957019 -10.032713 0 895600 -10.032713 -10.032713 -0.0037023517 -0.0046377454 -0.0030451975 -0.0034241123 -10.032713 0 895700 -10.032713 -10.032713 0.00070466116 0.0018553584 -0.00033399316 0.00059261827 -10.032713 0 895761 -10.032713 -10.032713 -0.00089422884 -0.0013672717 -0.00026686168 -0.0010485532 -10.032713 0 Loop time of 5.01298 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 = -10.0324073553 -10.0327134597 -10.0327134597 Force two-norm initial, final = 0.0700175 4.71978e-06 Force max component initial, final = 0.0608531 3.57908e-06 Final line search alpha, max atom move = 1 3.57908e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8454 | 4.8454 | 4.8454 | 0.0 | 96.66 Neigh | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.40 Comm | 0.036581 | 0.036581 | 0.036581 | 0.0 | 0.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.02 Other | | 0.11 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 895761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895761 -10.034569 -10.034569 -3.8358319 -11.417584 9.6132616 -9.7031731 -10.034569 0 895800 -10.034626 -10.034626 0.12304774 0.023291088 0.3882022 -0.042350069 -10.034626 0 895900 -10.034628 -10.034628 0.13062913 0.19635633 0.13678844 0.058742611 -10.034628 0 896000 -10.034628 -10.034628 0.056628443 0.081416697 -0.0023467204 0.090815354 -10.034628 0 896100 -10.034628 -10.034628 0.0104815 0.009917384 0.011701406 0.0098257112 -10.034628 0 896200 -10.034628 -10.034628 -0.00021792972 9.453626e-05 0.0009291044 -0.0016774298 -10.034628 0 896300 -10.034628 -10.034628 2.6790104e-07 -1.5193215e-05 6.9284166e-07 1.5304077e-05 -10.034628 0 896400 -10.034628 -10.034628 2.1428675e-05 4.3570063e-05 3.1136713e-05 -1.0420751e-05 -10.034628 0 896500 -10.034628 -10.034628 2.5231647e-07 1.4775254e-07 3.7852219e-07 2.306747e-07 -10.034628 0 896600 -10.034628 -10.034628 -1.5567397e-08 5.8004738e-08 -1.0312591e-07 -1.5810204e-09 -10.034628 0 896635 -10.034628 -10.034628 1.560104e-09 -9.2177433e-09 8.3448867e-09 5.5531688e-09 -10.034628 0 Loop time of 6.84549 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 = -10.0345692121 -10.0346279189 -10.0346279189 Force two-norm initial, final = 0.0469451 3.59644e-11 Force max component initial, final = 0.0298838 2.41289e-11 Final line search alpha, max atom move = 1 2.41289e-11 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.64 | 6.64 | 6.64 | 0.0 | 97.00 Neigh | 0.0060599 | 0.0060599 | 0.0060599 | 0.0 | 0.09 Comm | 0.048316 | 0.048316 | 0.048316 | 0.0 | 0.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.02 Other | | 0.1499 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 896635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896635 -10.033991 -10.033991 1.1949577 -10.714425 11.127918 3.1713799 -10.033991 0 896700 -10.034004 -10.034004 -0.021532804 -0.030063234 -0.018511837 -0.01602334 -10.034004 0 896800 -10.034004 -10.034004 0.001283739 0.00044752991 0.0010323391 0.002371348 -10.034004 0 896900 -10.034004 -10.034004 -3.7632048e-05 -3.5520017e-05 0.00018632865 -0.00026370478 -10.034004 0 896995 -10.034004 -10.034004 3.8318554e-08 6.963449e-06 -1.8433772e-07 -6.6641556e-06 -10.034004 0 Loop time of 2.77206 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 = -10.0339908616 -10.0340040843 -10.0340040843 Force two-norm initial, final = 0.0413152 3.30794e-08 Force max component initial, final = 0.0291219 1.82292e-08 Final line search alpha, max atom move = 0.5 9.11461e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6912 | 2.6912 | 2.6912 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.70 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.02 Other | | 0.06086 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 896995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896995 -10.031525 -10.031525 5.0999136 -9.1836948 11.679205 12.804231 -10.031525 0 897000 -10.031571 -10.031571 -4.729015 -19.056644 8.9858242 -4.1162254 -10.031571 0 897100 -10.031613 -10.031613 0.56433744 0.75177429 0.83426191 0.10697611 -10.031613 0 897200 -10.031615 -10.031615 -0.011046029 -0.10123145 -0.18415146 0.25224482 -10.031615 0 897300 -10.031615 -10.031615 -0.051782281 -0.052188029 -0.044438301 -0.058720512 -10.031615 0 897400 -10.031615 -10.031615 0.018916981 0.011351794 0.033359594 0.012039555 -10.031615 0 897500 -10.031615 -10.031615 -0.010381617 -0.0057295069 -0.024565877 -0.0008494661 -10.031615 0 897600 -10.031615 -10.031615 0.019230629 0.029484827 0.023956186 0.0042508752 -10.031615 0 897700 -10.031615 -10.031615 -0.0039256354 -0.0074278552 -0.0006296864 -0.0037193647 -10.031615 0 897800 -10.031615 -10.031615 -0.00019368961 0.005060767 0.0016481892 -0.0072900251 -10.031615 0 897900 -10.031615 -10.031615 -0.0022346306 -0.0042014812 -0.0038705301 0.0013681196 -10.031615 0 898000 -10.031615 -10.031615 -7.731202e-05 0.00011742361 -0.00059349651 0.00024413683 -10.031615 0 898053 -10.031615 -10.031615 -7.3308217e-07 -2.0016587e-06 1.1160662e-06 -1.313654e-06 -10.031615 0 Loop time of 8.19341 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 = -10.0315254749 -10.0316147998 -10.0316147998 Force two-norm initial, final = 0.0518873 1.2693e-07 Force max component initial, final = 0.0335101 2.79442e-08 Final line search alpha, max atom move = 0.5 1.39721e-08 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9453 | 7.9453 | 7.9453 | 0.0 | 96.97 Neigh | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 0.11 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 0.71 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.1796 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898053 -10.028211 -10.028211 7.0098161 -8.0396415 11.023504 18.045586 -10.028211 0 898100 -10.028366 -10.028366 -0.20871511 -0.036479537 -0.036306752 -0.55335905 -10.028366 0 898200 -10.028372 -10.028372 0.0030113351 0.0056077129 0.012376911 -0.0089506188 -10.028372 0 898300 -10.028372 -10.028372 0.0059354237 -0.0063436721 0.025227958 -0.0010780144 -10.028372 0 898400 -10.028372 -10.028372 -0.00029764772 -0.00051123873 -0.00024957847 -0.00013212597 -10.028372 0 898409 -10.028372 -10.028372 0.00010430528 0.00011188871 0.00010383108 9.7196066e-05 -10.028372 0 Loop time of 2.74604 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0282111306 -10.0283721413 -10.0283721413 Force two-norm initial, final = 0.0601319 9.99416e-07 Force max component initial, final = 0.047235 2.92999e-07 Final line search alpha, max atom move = 0.5 1.46499e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6491 | 2.6491 | 2.6491 | 0.0 | 96.47 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 0.57 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.75 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.05999 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 898409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898409 -10.02481 -10.02481 7.0109482 -6.6798099 9.4896181 18.223036 -10.02481 0 898500 -10.02498 -10.02498 -0.16000307 0.050219881 -0.33257086 -0.19765824 -10.02498 0 898600 -10.024981 -10.024981 0.05413906 -0.049602402 0.17770896 0.034310623 -10.024981 0 898700 -10.024981 -10.024981 0.040220693 0.021337537 0.060459472 0.038865072 -10.024981 0 898800 -10.024981 -10.024981 -0.0015943563 -0.010188775 -0.00031104115 0.0057167468 -10.024981 0 898900 -10.024981 -10.024981 0.0018619396 0.004067312 0.0043647989 -0.0028462921 -10.024981 0 899000 -10.024981 -10.024981 -2.4573102e-05 -1.7039205e-05 -5.9710771e-05 3.0306699e-06 -10.024981 0 899100 -10.024981 -10.024981 3.8739849e-07 1.2085166e-07 3.563604e-07 6.8498341e-07 -10.024981 0 899115 -10.024981 -10.024981 -4.9354636e-10 8.7994112e-09 4.721781e-09 -1.5001831e-08 -10.024981 0 Loop time of 5.51631 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 = -10.0248104034 -10.0249807256 -10.0249807256 Force two-norm initial, final = 0.057607 8.79548e-10 Force max component initial, final = 0.0477101 1.71349e-10 Final line search alpha, max atom move = 0.5 8.56747e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3397 | 5.3397 | 5.3397 | 0.0 | 96.80 Neigh | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.30 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 0.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.02 Other | | 0.1193 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 899115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899115 -10.021787 -10.021787 6.1927898 -5.1617585 7.4062391 16.333889 -10.021787 0 899200 -10.021923 -10.021923 0.38434213 0.26721637 -0.064496188 0.95030621 -10.021923 0 899300 -10.021924 -10.021924 -0.0024097762 -0.03496187 -0.06079221 0.088524751 -10.021924 0 899400 -10.021924 -10.021924 -0.034170327 -0.092908197 -0.060801647 0.051198864 -10.021924 0 899500 -10.021924 -10.021924 0.00097288048 0.043931736 0.0057793163 -0.046792411 -10.021924 0 899600 -10.021924 -10.021924 0.0011271162 0.0001420713 0.0018072428 0.0014320344 -10.021924 0 899700 -10.021924 -10.021924 0.00031676015 0.0012175077 -0.00029768439 3.0457153e-05 -10.021924 0 899800 -10.021924 -10.021924 0.00019088534 -0.00036656067 0.00098472778 -4.5511089e-05 -10.021924 0 899883 -10.021924 -10.021924 -2.3908256e-06 -7.8154623e-06 9.3975366e-06 -8.754551e-06 -10.021924 0 Loop time of 5.99251 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 = -10.0217868572 -10.021923829 -10.021923829 Force two-norm initial, final = 0.0498448 5.36689e-08 Force max component initial, final = 0.0427737 2.46129e-08 Final line search alpha, max atom move = 0.5 1.23065e-08 Iterations, force evaluations = 768 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8087 | 5.8087 | 5.8087 | 0.0 | 96.93 Neigh | 0.0084405 | 0.0084405 | 0.0084405 | 0.0 | 0.14 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 0.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.02 Other | | 0.1314 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 899883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899883 -10.019405 -10.019405 5.0524946 -3.420895 5.4992818 13.079097 -10.019405 0 899900 -10.019479 -10.019479 0.25309846 -0.76225 0.58071873 0.94082666 -10.019479 0 900000 -10.019492 -10.019492 0.0019266459 0.0012392006 0.00065663214 0.003884105 -10.019492 0 900100 -10.019492 -10.019492 0.00046344478 0.00037135631 0.00034086057 0.00067811748 -10.019492 0 900138 -10.019492 -10.019492 6.675358e-05 6.7683428e-05 -0.00016394092 0.00029651823 -10.019492 0 Loop time of 1.92064 on 1 procs for 255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0194052659 -10.0194924885 -10.0194924885 Force two-norm initial, final = 0.0390082 2.44751e-06 Force max component initial, final = 0.0342573 7.76634e-07 Final line search alpha, max atom move = 1 7.76634e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8577 | 1.8577 | 1.8577 | 0.0 | 96.73 Neigh | 0.0060511 | 0.0060511 | 0.0060511 | 0.0 | 0.32 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 0.74 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Other | | 0.04226 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 900138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900138 -10.017809 -10.017809 3.3208918 -2.3451877 3.5285596 8.7793034 -10.017809 0 900200 -10.017848 -10.017848 0.14052823 -0.11853224 0.26916558 0.27095135 -10.017848 0 900300 -10.017849 -10.017849 -0.016616872 -0.029284622 0.0044159704 -0.024981964 -10.017849 0 900400 -10.017849 -10.017849 0.00018683861 0.0033280059 -0.0023302886 -0.00043720149 -10.017849 0 900500 -10.017849 -10.017849 0.00051749282 0.00038440165 0.0016329487 -0.00046487185 -10.017849 0 900520 -10.017849 -10.017849 -0.0017654747 -0.0021242109 -0.0019423344 -0.0012298787 -10.017849 0 Loop time of 2.97886 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0178086737 -10.0178485202 -10.0178485202 Force two-norm initial, final = 0.0260649 8.26917e-06 Force max component initial, final = 0.0229991 5.56562e-06 Final line search alpha, max atom move = 1 5.56562e-06 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8869 | 2.8869 | 2.8869 | 0.0 | 96.91 Neigh | 0.0044363 | 0.0044363 | 0.0044363 | 0.0 | 0.15 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.02 Other | | 0.06552 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 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 : 900520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900520 -10.017058 -10.017058 1.5095625 -1.2571602 1.6314608 4.1543869 -10.017058 0 900600 -10.017067 -10.017067 -0.012041641 -0.022048663 -0.019420202 0.0053439429 -10.017067 0 900700 -10.017067 -10.017067 -0.012621278 0.015391293 -0.028943838 -0.024311289 -10.017067 0 900800 -10.017067 -10.017067 -0.00033968186 0.00034741965 -0.00031519834 -0.0010512669 -10.017067 0 900881 -10.017067 -10.017067 -1.2302406e-06 -4.8546524e-07 -1.2805781e-06 -1.9246784e-06 -10.017067 0 Loop time of 2.79832 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0170583583 -10.0170674261 -10.0170674261 Force two-norm initial, final = 0.0123975 6.2333e-08 Force max component initial, final = 0.0108845 1.5049e-08 Final line search alpha, max atom move = 0.5 7.52451e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7116 | 2.7116 | 2.7116 | 0.0 | 96.90 Neigh | 0.0043087 | 0.0043087 | 0.0043087 | 0.0 | 0.15 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 0.72 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.02 Other | | 0.06178 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900881 -10.017178 -10.017178 -0.26396403 0.020175348 -0.2315305 -0.58053694 -10.017178 0 900900 -10.017178 -10.017178 -0.0067489336 -0.0026507109 -0.013731135 -0.0038649546 -10.017178 0 901000 -10.017178 -10.017178 0.0016553641 -0.00081053447 0.0071616886 -0.0013850619 -10.017178 0 901100 -10.017178 -10.017178 -2.6723217e-06 -0.00014852347 4.6258179e-05 9.4248321e-05 -10.017178 0 901154 -10.017178 -10.017178 2.5946244e-06 -5.255743e-06 6.8584659e-06 6.1811503e-06 -10.017178 0 Loop time of 2.10778 on 1 procs for 273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171780513 -10.0171782059 -10.0171782059 Force two-norm initial, final = 0.00166696 2.83037e-08 Force max component initial, final = 0.00152108 1.79699e-08 Final line search alpha, max atom move = 1 1.79699e-08 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.046 | 2.046 | 2.046 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 0.70 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Other | | 0.04661 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 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 : 901154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901154 -10.018171 -10.018171 -1.9312733 1.3795312 -2.0209442 -5.1524068 -10.018171 0 901200 -10.018184 -10.018184 0.21805147 0.4236676 0.10670708 0.12377972 -10.018184 0 901300 -10.018185 -10.018185 -0.12776373 -0.11872771 -0.19550999 -0.069053485 -10.018185 0 901400 -10.018185 -10.018185 0.011397305 0.0017494914 0.04540609 -0.012963668 -10.018185 0 901500 -10.018185 -10.018185 0.0020314426 0.0026143427 -0.0060013881 0.0094813732 -10.018185 0 901600 -10.018185 -10.018185 -0.0021470094 -0.0044655006 4.2057463e-05 -0.002017585 -10.018185 0 901700 -10.018185 -10.018185 -0.00076895263 -0.0002808872 -0.0014685442 -0.00055742654 -10.018185 0 901800 -10.018185 -10.018185 -0.00035446238 -0.00033479478 -0.00043971028 -0.00028888208 -10.018185 0 901900 -10.018185 -10.018185 -0.00015379606 -0.00097208028 -0.00058044695 0.001091139 -10.018185 0 902000 -10.018185 -10.018185 0.00011835071 3.2567449e-05 0.00024877209 7.3712587e-05 -10.018185 0 902100 -10.018185 -10.018185 -9.1092772e-05 -4.1192594e-05 -0.00017451941 -5.7566307e-05 -10.018185 0 902200 -10.018185 -10.018185 8.5311386e-06 8.0217879e-06 9.6779754e-06 7.8936524e-06 -10.018185 0 902211 -10.018185 -10.018185 -1.2515434e-09 6.1396366e-09 -6.6451258e-09 -3.2491411e-09 -10.018185 0 Loop time of 8.03527 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 = -10.0181706365 -10.0181846432 -10.0181846432 Force two-norm initial, final = 0.0152432 1.42671e-09 Force max component initial, final = 0.0134998 3.33848e-10 Final line search alpha, max atom move = 0.5 1.66924e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7962 | 7.7962 | 7.7962 | 0.0 | 97.02 Neigh | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 0.05 Comm | 0.05732 | 0.05732 | 0.05732 | 0.0 | 0.71 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.02 Other | | 0.1763 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 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 : 902211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902211 -10.019998 -10.019998 -3.4719672 2.654426 -3.744775 -9.3255525 -10.019998 0 902300 -10.020043 -10.020043 0.30723069 -0.011488077 0.75906335 0.1741168 -10.020043 0 902400 -10.020045 -10.020045 0.15652973 0.35605352 -0.0074172824 0.12095295 -10.020045 0 902500 -10.020045 -10.020045 0.064187868 0.11220951 0.026032359 0.054321737 -10.020045 0 902600 -10.020045 -10.020045 -0.10746251 -0.14073069 -0.067152271 -0.11450456 -10.020045 0 902700 -10.020045 -10.020045 -9.1059923e-05 -1.9608136e-05 -7.3913517e-05 -0.00017965812 -10.020045 0 902800 -10.020045 -10.020045 -1.9626953e-05 4.0126877e-05 -7.8751975e-06 -9.113254e-05 -10.020045 0 902900 -10.020045 -10.020045 2.8960127e-09 3.3724446e-09 9.3969287e-09 -4.0813352e-09 -10.020045 0 903000 -10.020045 -10.020045 -5.4593678e-09 -2.9913236e-09 -3.9424929e-09 -9.4442869e-09 -10.020045 0 903100 -10.020045 -10.020045 -2.5786324e-10 -8.8156341e-10 -2.5198055e-10 3.5995425e-10 -10.020045 0 903108 -10.020045 -10.020045 6.294809e-11 7.0668552e-11 4.2268893e-11 7.5906824e-11 -10.020045 0 Loop time of 6.85024 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0199979771 -10.0200454498 -10.0200454498 Force two-norm initial, final = 0.0277831 3.43211e-13 Force max component initial, final = 0.0244322 1.98875e-13 Final line search alpha, max atom move = 1 1.98875e-13 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6384 | 6.6384 | 6.6384 | 0.0 | 96.91 Neigh | 0.0099497 | 0.0099497 | 0.0099497 | 0.0 | 0.15 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 0.72 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.1512 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 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 : 903108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903108 -10.022574 -10.022574 -5.1115252 3.5133493 -5.5667884 -13.281136 -10.022574 0 903200 -10.022666 -10.022666 -0.13677301 -0.3257718 -0.15489403 0.070346802 -10.022666 0 903300 -10.022669 -10.022669 0.010262759 -0.045160324 0.020729101 0.055219501 -10.022669 0 903400 -10.022669 -10.022669 0.0021202795 -0.0075513061 0.0095814794 0.0043306652 -10.022669 0 903500 -10.02267 -10.02267 0.0045632711 0.0053168507 0.0048303669 0.0035425958 -10.02267 0 903600 -10.02267 -10.02267 -0.0026923159 -0.0014179151 -0.0043682715 -0.0022907611 -10.02267 0 903700 -10.02267 -10.02267 0.00018494368 -6.7941761e-06 -1.5386747e-05 0.00057701197 -10.02267 0 903800 -10.02267 -10.02267 -1.4791927e-06 -3.4431381e-06 1.6015962e-06 -2.5960361e-06 -10.02267 0 903814 -10.02267 -10.02267 -1.8998473e-09 3.0092862e-08 5.504274e-08 -9.0835144e-08 -10.02267 0 Loop time of 5.46827 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 = -10.0225742644 -10.0226695121 -10.0226695121 Force two-norm initial, final = 0.0395887 3.89377e-09 Force max component initial, final = 0.0347912 9.00744e-10 Final line search alpha, max atom move = 0.5 4.50372e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2989 | 5.2989 | 5.2989 | 0.0 | 96.90 Neigh | 0.008821 | 0.008821 | 0.008821 | 0.0 | 0.16 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 0.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.01 Other | | 0.1201 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903814 -10.025733 -10.025733 -5.9236144 5.030238 -7.1403356 -15.660746 -10.025733 0 903900 -10.025872 -10.025872 0.21779833 -0.049028535 0.31623641 0.38618712 -10.025872 0 904000 -10.025872 -10.025872 -0.012272152 -0.013733721 -0.01229517 -0.010787565 -10.025872 0 904100 -10.025872 -10.025872 -0.00016553337 -0.0011738221 -0.00036592856 0.0010431505 -10.025872 0 904200 -10.025872 -10.025872 -0.00032429803 -0.00038462794 -0.0002394622 -0.00034880394 -10.025872 0 904270 -10.025872 -10.025872 2.9868367e-05 -2.686684e-05 0.00051061906 -0.00039414711 -10.025872 0 Loop time of 3.50535 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0257330069 -10.0258719573 -10.0258719573 Force two-norm initial, final = 0.0478801 1.69715e-06 Force max component initial, final = 0.0410173 1.33718e-06 Final line search alpha, max atom move = 1 1.33718e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3875 | 3.3875 | 3.3875 | 0.0 | 96.64 Neigh | 0.014125 | 0.014125 | 0.014125 | 0.0 | 0.40 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 0.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.01 Other | | 0.07727 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904270 -10.02916 -10.02916 -6.3146252 6.4334683 -8.6896588 -16.687685 -10.02916 0 904300 -10.029311 -10.029311 -0.25107113 -1.3312009 -1.3591657 1.9371533 -10.029311 0 904400 -10.029319 -10.029319 0.14360684 0.015356988 -0.10939887 0.52486239 -10.029319 0 904500 -10.02932 -10.02932 0.15593201 0.15520598 0.13008262 0.18250742 -10.02932 0 904600 -10.029321 -10.029321 0.15833051 0.13402967 0.092689085 0.24827278 -10.029321 0 904700 -10.029322 -10.029322 -0.01677694 -0.021856055 -0.0085995633 -0.019875202 -10.029322 0 904800 -10.029322 -10.029322 0.0091826523 0.00052583233 0.01004499 0.016977134 -10.029322 0 904900 -10.029322 -10.029322 -0.0014117627 -0.0030645382 0.0019858491 -0.0031565991 -10.029322 0 905000 -10.029322 -10.029322 0.0013729844 0.0014324039 0.00096875674 0.0017177927 -10.029322 0 905100 -10.029322 -10.029322 8.9101278e-05 9.3229692e-05 7.8664688e-05 9.5409453e-05 -10.029322 0 905176 -10.029322 -10.029322 -1.151195e-07 2.1181381e-06 3.4025958e-06 -5.8660925e-06 -10.029322 0 Loop time of 7.03815 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 = -10.0291604993 -10.0293217625 -10.0293217625 Force two-norm initial, final = 0.0530185 1.86363e-08 Force max component initial, final = 0.0436978 1.53616e-08 Final line search alpha, max atom move = 1 1.53616e-08 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8176 | 6.8176 | 6.8176 | 0.0 | 96.87 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 0.19 Comm | 0.050686 | 0.050686 | 0.050686 | 0.0 | 0.72 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.02 Other | | 0.1549 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 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 : 905176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905176 -10.032342 -10.032342 -5.8830946 7.871472 -9.9923432 -15.528412 -10.032342 0 905200 -10.032466 -10.032466 0.00034526934 -0.082831336 0.59643853 -0.51257139 -10.032466 0 905300 -10.032479 -10.032479 0.34314682 0.60203276 0.21066579 0.21674192 -10.032479 0 905400 -10.032481 -10.032481 -0.09396874 -0.094046457 0.028028158 -0.21588792 -10.032481 0 905500 -10.032482 -10.032482 0.023300606 -0.23203697 0.11842508 0.1835137 -10.032482 0 905600 -10.032482 -10.032482 0.027150225 0.066139966 0.0081332871 0.0071774217 -10.032482 0 905700 -10.032482 -10.032482 0.023805568 0.0010621853 0.034998469 0.035356051 -10.032482 0 905800 -10.032482 -10.032482 0.0019303782 0.0033974056 0.0011127207 0.0012810084 -10.032482 0 905900 -10.032482 -10.032482 0.00042589165 -0.00073723363 0.0022416165 -0.00022670789 -10.032482 0 906000 -10.032482 -10.032482 8.9266206e-05 0.00026617214 -0.00029381058 0.00029543706 -10.032482 0 906034 -10.032482 -10.032482 -0.00030546366 -6.1030786e-05 -0.00049554728 -0.00035981292 -10.032482 0 Loop time of 6.71256 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 = energy tolerance Energy initial, next-to-last, final = -10.0323423784 -10.0324824262 -10.0324824262 Force two-norm initial, final = 0.0533495 1.71698e-06 Force max component initial, final = 0.0406532 1.29728e-06 Final line search alpha, max atom move = 1 1.29728e-06 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5051 | 6.5051 | 6.5051 | 0.0 | 96.91 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 0.16 Comm | 0.048199 | 0.048199 | 0.048199 | 0.0 | 0.72 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.02 Other | | 0.1472 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 906034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906034 -10.034516 -10.034516 -3.8985807 9.3191057 -10.841798 -10.173049 -10.034516 0 906100 -10.03458 -10.03458 0.28436802 0.33595295 0.21166892 0.30548218 -10.03458 0 906200 -10.034581 -10.034581 -0.015045208 0.0071975488 -0.019182583 -0.03315059 -10.034581 0 906300 -10.034581 -10.034581 -0.01234427 -0.062033688 0.0040630016 0.020937878 -10.034581 0 906400 -10.034581 -10.034581 -0.036700524 -0.044595231 -0.024672214 -0.040834126 -10.034581 0 906500 -10.034581 -10.034581 0.00072064864 -0.0022900928 0.00090401655 0.0035480222 -10.034581 0 906570 -10.034581 -10.034581 1.7441176e-06 1.0797601e-06 6.7451797e-07 3.4780746e-06 -10.034581 0 Loop time of 4.09449 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0345156803 -10.0345812513 -10.0345812513 Force two-norm initial, final = 0.0463402 1.26167e-08 Force max component initial, final = 0.0283778 9.10404e-09 Final line search alpha, max atom move = 1 9.10404e-09 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9659 | 3.9659 | 3.9659 | 0.0 | 96.86 Neigh | 0.0084069 | 0.0084069 | 0.0084069 | 0.0 | 0.21 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.72 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.02 Other | | 0.08986 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 906570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906570 -10.034702 -10.034702 -0.22414379 10.774469 -10.846279 -0.60062143 -10.034702 0 906600 -10.03471 -10.03471 -0.013882337 0.032764293 -0.1027762 0.028364896 -10.03471 0 906700 -10.03471 -10.03471 0.00012350281 8.1168278e-05 -9.3930061e-05 0.0003832702 -10.03471 0 906800 -10.03471 -10.03471 0.00086017859 0.00024411416 0.0013359755 0.0010004461 -10.03471 0 906900 -10.03471 -10.03471 3.1344775e-05 -1.0347127e-05 5.597712e-05 4.8404333e-05 -10.03471 0 906925 -10.03471 -10.03471 -1.5816778e-07 -2.0341165e-07 -2.2284114e-08 -2.4880757e-07 -10.03471 0 Loop time of 2.78003 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 = -10.0347018226 -10.0347097766 -10.0347097766 Force two-norm initial, final = 0.0400436 4.19917e-08 Force max component initial, final = 0.0283859 9.05716e-09 Final line search alpha, max atom move = 0.5 4.52858e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6992 | 2.6992 | 2.6992 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 0.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.02 Other | | 0.06066 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 906925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906925 -10.032091 -10.032091 4.9466122 11.539423 -9.8449119 13.145326 -10.032091 0 907000 -10.032186 -10.032186 -0.18847068 -0.15296493 -0.66682995 0.25438285 -10.032186 0 907100 -10.032188 -10.032188 -0.056716043 0.026567744 -0.068390163 -0.12832571 -10.032188 0 907200 -10.032188 -10.032188 -0.086344632 -0.059270511 -0.082228081 -0.11753531 -10.032188 0 907300 -10.032189 -10.032189 0.0081495013 0.34073494 -0.19290106 -0.12338538 -10.032189 0 907400 -10.032189 -10.032189 0.00087340206 0.0015653759 0.0018396103 -0.00078478003 -10.032189 0 907500 -10.032189 -10.032189 -1.6154619e-05 -0.0004894633 0.00083408038 -0.00039308094 -10.032189 0 907600 -10.032189 -10.032189 4.7006559e-06 1.0928575e-05 2.2003299e-05 -1.8829906e-05 -10.032189 0 907700 -10.032189 -10.032189 1.6463624e-07 -7.1549775e-08 3.0016854e-07 2.6528994e-07 -10.032189 0 907800 -10.032189 -10.032189 2.040346e-09 1.1433261e-09 4.0040762e-09 9.7363559e-10 -10.032189 0 907837 -10.032189 -10.032189 -1.8896706e-09 1.063599e-09 -3.8293326e-09 -2.9032782e-09 -10.032189 0 Loop time of 6.99662 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0320907639 -10.0321887767 -10.0321887767 Force two-norm initial, final = 0.0531379 1.47173e-11 Force max component initial, final = 0.0344025 1.00259e-11 Final line search alpha, max atom move = 1 1.00259e-11 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7853 | 6.7853 | 6.7853 | 0.0 | 96.98 Neigh | 0.0059881 | 0.0059881 | 0.0059881 | 0.0 | 0.09 Comm | 0.050185 | 0.050185 | 0.050185 | 0.0 | 0.72 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.1539 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 907837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907837 -10.026557 -10.026557 10.620469 10.953504 -8.070779 28.978683 -10.026557 0 907900 -10.026966 -10.026966 0.17657006 -0.53541404 0.47463807 0.59048615 -10.026966 0 908000 -10.026969 -10.026969 -0.019743857 -0.0054917464 -0.094522832 0.040783009 -10.026969 0 908100 -10.026973 -10.026973 0.15041325 0.11824992 0.15320629 0.17978353 -10.026973 0 908200 -10.026973 -10.026973 0.00036180928 0.0012065134 0.0018238382 -0.0019449237 -10.026973 0 908300 -10.026973 -10.026973 0.00012849069 0.00020270314 0.00033371847 -0.00015094955 -10.026973 0 908400 -10.026973 -10.026973 2.458697e-05 -3.4670381e-05 8.6491649e-06 9.9782127e-05 -10.026973 0 908467 -10.026973 -10.026973 -3.3451185e-06 7.4308155e-06 -5.9854548e-06 -1.1480716e-05 -10.026973 0 Loop time of 4.80949 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 = -10.0265568131 -10.0269734425 -10.0269734425 Force two-norm initial, final = 0.0855838 4.04886e-08 Force max component initial, final = 0.0758515 3.00475e-08 Final line search alpha, max atom move = 1 3.00475e-08 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6481 | 4.6481 | 4.6481 | 0.0 | 96.64 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 0.41 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 0.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.01 Other | | 0.1052 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 908467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908467 -10.018871 -10.018871 15.150212 9.1632656 -5.9175102 42.20488 -10.018871 0 908500 -10.019654 -10.019654 -0.60140052 -0.37876799 -0.77045282 -0.65498074 -10.019654 0 908600 -10.019691 -10.019691 0.26754969 -0.18348321 0.79956595 0.18656634 -10.019691 0 908700 -10.019696 -10.019696 0.32530177 0.49454159 0.17470486 0.30665884 -10.019696 0 908800 -10.019701 -10.019701 -0.14392042 0.110354 -0.28838739 -0.25372786 -10.019701 0 908900 -10.019705 -10.019705 0.010805644 -0.01288853 -0.010296468 0.055601931 -10.019705 0 909000 -10.019706 -10.019706 0.018643687 0.029968881 0.011376603 0.014585576 -10.019706 0 909100 -10.019706 -10.019706 0.010586294 0.027948132 0.0056518266 -0.0018410772 -10.019706 0 909200 -10.019706 -10.019706 -0.00053055027 0.0048788633 -0.011202925 0.0047324112 -10.019706 0 909300 -10.019706 -10.019706 6.8018681e-05 -3.961391e-05 7.2706109e-05 0.00017096384 -10.019706 0 909400 -10.019706 -10.019706 7.5639847e-08 -1.8155365e-08 9.4564249e-08 1.5051066e-07 -10.019706 0 909497 -10.019706 -10.019706 2.8635375e-10 1.4941157e-10 -6.7526487e-10 1.3849146e-09 -10.019706 0 Loop time of 7.99234 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0188705405 -10.0197056125 -10.0197056125 Force two-norm initial, final = 0.116917 4.9825e-12 Force max component initial, final = 0.110508 3.62574e-12 Final line search alpha, max atom move = 0.5 1.81287e-12 Iterations, force evaluations = 1030 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7253 | 7.7253 | 7.7253 | 0.0 | 96.66 Neigh | 0.031336 | 0.031336 | 0.031336 | 0.0 | 0.39 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 0.74 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.02 Other | | 0.1755 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909497 -10.0102 -10.0102 18.00279 6.7789687 -3.8897332 51.119135 -10.0102 0 909500 -10.010297 -10.010297 14.71635 7.7150252 8.4691844 27.96484 -10.010297 0 909600 -10.011352 -10.011352 0.073592274 -0.0056661465 0.28578772 -0.059344748 -10.011352 0 909700 -10.011353 -10.011353 -0.11706377 0.010511288 -0.17958107 -0.18212153 -10.011353 0 909800 -10.011353 -10.011353 -0.069318439 -0.075542808 0.020359148 -0.15277166 -10.011353 0 909900 -10.011353 -10.011353 -0.0047321247 -0.0057228898 -0.0068547888 -0.0016186956 -10.011353 0 910000 -10.011353 -10.011353 -0.001316318 0.00013615292 -0.0046140812 0.00052897419 -10.011353 0 910100 -10.011353 -10.011353 -0.0022307461 -0.0024344906 0.0013446324 -0.0056023801 -10.011353 0 910200 -10.011353 -10.011353 -0.00068372349 -0.0024950621 0.00037346463 7.0427039e-05 -10.011353 0 910300 -10.011353 -10.011353 6.0478349e-05 4.6110501e-05 7.8104883e-05 5.7219661e-05 -10.011353 0 910400 -10.011353 -10.011353 -5.0876331e-06 -5.600304e-06 -1.4542676e-05 4.8800812e-06 -10.011353 0 910500 -10.011353 -10.011353 -4.0929202e-07 3.723552e-07 -7.8881732e-07 -8.1141395e-07 -10.011353 0 910554 -10.011353 -10.011353 2.6496071e-10 1.3232969e-09 4.3266318e-10 -9.61078e-10 -10.011353 0 Loop time of 8.12683 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 = -10.0102002563 -10.0113531453 -10.0113531453 Force two-norm initial, final = 0.138786 2.9251e-10 Force max component initial, final = 0.133913 6.36417e-11 Final line search alpha, max atom move = 0.5 3.18208e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8541 | 7.8541 | 7.8541 | 0.0 | 96.64 Neigh | 0.032904 | 0.032904 | 0.032904 | 0.0 | 0.40 Comm | 0.05988 | 0.05988 | 0.05988 | 0.0 | 0.74 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.1785 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 910554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910554 -10.001528 -10.001528 18.71058 4.0295665 -2.3800094 54.482183 -10.001528 0 910600 -10.002715 -10.002715 -0.83409504 -1.0174789 -0.43978758 -1.0450187 -10.002715 0 910700 -10.002788 -10.002788 -0.25485142 -0.25007701 0.025772668 -0.54024991 -10.002788 0 910800 -10.00279 -10.00279 -0.053559833 -0.14728709 0.038101177 -0.051493585 -10.00279 0 910900 -10.00279 -10.00279 -0.084749294 -0.14537374 -0.033008756 -0.075865379 -10.00279 0 911000 -10.00279 -10.00279 0.0081605308 0.007109208 0.01829128 -0.00091889588 -10.00279 0 911100 -10.00279 -10.00279 0.0071776086 0.015717274 0.0070693033 -0.001253752 -10.00279 0 911135 -10.00279 -10.00279 -0.00024170011 -0.00056498387 -0.00053721637 0.0003770999 -10.00279 0 Loop time of 4.39851 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 = -10.0015278524 -10.002790489 -10.002790489 Force two-norm initial, final = 0.14679 2.718e-06 Force max component initial, final = 0.142806 1.48202e-06 Final line search alpha, max atom move = 1 1.48202e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2269 | 4.2269 | 4.2269 | 0.0 | 96.10 Neigh | 0.040074 | 0.040074 | 0.040074 | 0.0 | 0.91 Comm | 0.033964 | 0.033964 | 0.033964 | 0.0 | 0.77 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.0967 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 911135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911135 -9.9934032 -9.9934032 18.095397 1.8086717 -1.3376168 53.815136 -9.9934032 0 911200 -9.9945913 -9.9945913 -1.2153902 -1.0930114 -1.6668343 -0.88632483 -9.9945913 0 911300 -9.9946036 -9.9946036 0.13878125 0.088550629 0.20301131 0.12478182 -9.9946036 0 911400 -9.9946044 -9.9946044 -0.21494422 -0.071972113 -0.33898834 -0.23387219 -9.9946044 0 911500 -9.9946056 -9.9946056 0.007790725 -0.44455667 0.020531271 0.44739757 -9.9946056 0 911600 -9.9946061 -9.9946061 -0.018034575 -0.031817752 -0.011669656 -0.010616316 -9.9946061 0 911700 -9.9946061 -9.9946061 0.0033922866 0.013705183 0.0041679863 -0.0076963093 -9.9946061 0 911800 -9.9946061 -9.9946061 1.5914869e-05 2.2489829e-05 -0.00020881753 0.00023407231 -9.9946061 0 911841 -9.9946061 -9.9946061 -5.6483591e-07 -2.7672389e-06 2.8992176e-07 7.8280939e-07 -9.9946061 0 Loop time of 5.55215 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 = -9.99340323116 -9.99460608272 -9.99460608272 Force two-norm initial, final = 0.144574 2.53457e-07 Force max component initial, final = 0.141147 4.97993e-08 Final line search alpha, max atom move = 0.5 2.48997e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3606 | 5.3606 | 5.3606 | 0.0 | 96.55 Neigh | 0.027054 | 0.027054 | 0.027054 | 0.0 | 0.49 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 0.74 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.1225 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 911841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911841 -9.9860985 -9.9860985 16.722357 0.24085571 -0.52866629 50.454882 -9.9860985 0 911900 -9.9871072 -9.9871072 1.2094283 6.4772992 -5.1457816 2.2967674 -9.9871072 0 912000 -9.9871343 -9.9871343 -0.17243117 -0.15155932 0.70529439 -1.0710286 -9.9871343 0 912100 -9.9871408 -9.9871408 0.32880698 0.10031146 0.19041128 0.6956982 -9.9871408 0 912200 -9.9871441 -9.9871441 0.0086440087 0.0021960557 0.045169152 -0.021433182 -9.9871441 0 912300 -9.9871447 -9.9871447 0.089031241 0.11799879 0.075791541 0.073303395 -9.9871447 0 912400 -9.9871449 -9.9871449 0.024354733 0.023404592 0.020889768 0.028769838 -9.9871449 0 912500 -9.9871449 -9.9871449 0.010219204 0.044088448 -0.0042464152 -0.0091844225 -9.9871449 0 912600 -9.9871449 -9.9871449 -0.0010945936 0.0005521181 -0.00055802017 -0.0032778787 -9.9871449 0 912700 -9.9871449 -9.9871449 -4.7834364e-05 -0.00013801545 -0.00010006841 9.4580766e-05 -9.9871449 0 912800 -9.9871449 -9.9871449 0.0001374376 0.00013440466 0.0002313415 4.6566635e-05 -9.9871449 0 912898 -9.9871449 -9.9871449 -2.8205762e-09 -9.0764298e-09 1.8086238e-09 -1.1939227e-09 -9.9871449 0 Loop time of 8.16225 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 = -9.98609846142 -9.98714490935 -9.98714490935 Force two-norm initial, final = 0.135418 9.88517e-10 Force max component initial, final = 0.132418 2.16442e-10 Final line search alpha, max atom move = 0.5 1.08221e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8987 | 7.8987 | 7.8987 | 0.0 | 96.77 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.28 Comm | 0.05971 | 0.05971 | 0.05971 | 0.0 | 0.73 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.02 Other | | 0.1798 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 912898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912898 -9.9797158 -9.9797158 14.731454 -0.94279681 -0.29456277 45.431721 -9.9797158 0 912900 -9.9797688 -9.9797688 -0.19724745 2.2951739 2.4815099 -5.3684261 -9.9797688 0 913000 -9.9805504 -9.9805504 -1.4649615 -2.0071994 -1.0530321 -1.3346531 -9.9805504 0 913100 -9.9805581 -9.9805581 0.016394782 -0.38230316 0.39619768 0.035289833 -9.9805581 0 913200 -9.9805602 -9.9805602 -0.29394379 -0.31181772 -0.33353443 -0.23647921 -9.9805602 0 913300 -9.9805617 -9.9805617 0.0099490257 0.014867411 0.017754436 -0.002774769 -9.9805617 0 913400 -9.9805617 -9.9805617 0.0068861571 -0.016437701 0.024258445 0.012837727 -9.9805617 0 913500 -9.9805617 -9.9805617 -0.00087599953 -0.0067799517 0.012436913 -0.0082849597 -9.9805617 0 913600 -9.9805617 -9.9805617 -0.0032083569 -0.0032430302 -0.0024378517 -0.0039441887 -9.9805617 0 913700 -9.9805617 -9.9805617 -0.00092465272 -0.0018930779 0.0033239689 -0.0042048492 -9.9805617 0 913800 -9.9805617 -9.9805617 0.00019253835 -0.0018193787 0.00026324039 0.0021337534 -9.9805617 0 913900 -9.9805617 -9.9805617 -0.00083865899 -0.00075731872 -0.0012914963 -0.00046716198 -9.9805617 0 913955 -9.9805617 -9.9805617 -7.7945159e-06 2.0993158e-05 -3.8976005e-05 -5.4007004e-06 -9.9805617 0 Loop time of 8.18227 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 = -9.97971581964 -9.98056174189 -9.98056174189 Force two-norm initial, final = 0.12195 9.86578e-07 Force max component initial, final = 0.119309 1.83032e-07 Final line search alpha, max atom move = 0.5 9.15161e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9178 | 7.9178 | 7.9178 | 0.0 | 96.77 Neigh | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.29 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.73 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.02 Other | | 0.1795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913955 -9.9808117 -9.9808117 -0.53556695 -0.12162129 0.099685602 -1.5847652 -9.9808117 0 914000 -9.9808128 -9.9808128 0.013440824 0.0015294132 0.052808094 -0.014015034 -9.9808128 0 914100 -9.9808129 -9.9808129 -0.0021888063 0.0013538256 -0.0063758145 -0.00154443 -9.9808129 0 914200 -9.9808129 -9.9808129 -0.0038526757 -0.0026157168 -0.0050067457 -0.0039355645 -9.9808129 0 914300 -9.9808129 -9.9808129 0.00028534313 -0.00081897265 0.002720832 -0.00104583 -9.9808129 0 914400 -9.9808129 -9.9808129 -0.00045677975 -0.00062771052 -0.00021335235 -0.00052927636 -9.9808129 0 914500 -9.9808129 -9.9808129 1.1224757e-05 1.4850951e-05 6.9687463e-06 1.1854575e-05 -9.9808129 0 914600 -9.9808129 -9.9808129 -1.5971015e-06 -2.4659061e-06 -1.3737492e-06 -9.5164918e-07 -9.9808129 0 914672 -9.9808129 -9.9808129 -5.6881961e-11 -7.2738928e-09 -8.2981067e-09 1.5401354e-08 -9.9808129 0 Loop time of 5.55755 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98081167474 -9.98081288412 -9.98081288412 Force two-norm initial, final = 0.00427304 9.41543e-11 Force max component initial, final = 0.00416414 4.04686e-11 Final line search alpha, max atom move = 0.5 2.02343e-11 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3942 | 5.3942 | 5.3942 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.71 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.02 Other | | 0.123 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914672 -9.9744886 -9.9744886 12.741667 -1.581875 0.048866818 39.758009 -9.9744886 0 914700 -9.975087 -9.975087 0.012603381 -1.4302306 1.4996319 -0.031591192 -9.975087 0 914800 -9.9751375 -9.9751375 -0.050888972 0.20677121 0.098708942 -0.45814707 -9.9751375 0 914900 -9.9751383 -9.9751383 0.19707788 0.22787602 0.18615407 0.17720354 -9.9751383 0 915000 -9.9751387 -9.9751387 0.10036947 -0.023361322 0.028086923 0.29638282 -9.9751387 0 915100 -9.9751393 -9.9751393 0.00099728635 0.0011697801 4.7687241e-05 0.0017743917 -9.9751393 0 915200 -9.9751393 -9.9751393 0.00048973966 0.0012309037 -7.8424052e-06 0.00024615773 -9.9751393 0 915300 -9.9751393 -9.9751393 4.6202304e-05 0.0001489089 -1.0963695e-05 6.6170329e-07 -9.9751393 0 915378 -9.9751393 -9.9751393 -9.2655085e-09 1.8021819e-07 -9.0406639e-08 -1.1760808e-07 -9.9751393 0 Loop time of 5.5228 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 = -9.97448856517 -9.97513930956 -9.97513930956 Force two-norm initial, final = 0.106773 2.71431e-08 Force max component initial, final = 0.104466 6.88263e-09 Final line search alpha, max atom move = 0.5 3.44131e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3262 | 5.3262 | 5.3262 | 0.0 | 96.44 Neigh | 0.032904 | 0.032904 | 0.032904 | 0.0 | 0.60 Comm | 0.041299 | 0.041299 | 0.041299 | 0.0 | 0.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1215 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 915378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915378 -9.9698746 -9.9698746 10.7138 -1.8444498 0.069756395 33.916094 -9.9698746 0 915400 -9.9702939 -9.9702939 -1.4015191 -1.1231028 0.62097881 -3.7024333 -9.9702939 0 915500 -9.9703513 -9.9703513 -0.03915831 0.036609839 -0.13828956 -0.015795212 -9.9703513 0 915600 -9.9703517 -9.9703517 -0.014468104 0.0074306719 -0.041054964 -0.0097800184 -9.9703517 0 915700 -9.9703518 -9.9703518 -0.016984827 0.0034893684 0.008010471 -0.062454319 -9.9703518 0 915800 -9.9703518 -9.9703518 0.0013980805 9.1987906e-05 0.0026853048 0.0014169488 -9.9703518 0 915900 -9.9703518 -9.9703518 0.0013411703 0.0042282187 -0.00036885133 0.00016414347 -9.9703518 0 916000 -9.9703518 -9.9703518 4.3133985e-05 5.7754499e-05 8.7649761e-05 -1.6002303e-05 -9.9703518 0 916100 -9.9703518 -9.9703518 -6.8243971e-06 -1.6067204e-05 -1.3597851e-05 9.1918639e-06 -9.9703518 0 916200 -9.9703518 -9.9703518 -2.6253087e-05 -3.9107416e-05 -3.1756364e-05 -7.8954816e-06 -9.9703518 0 916300 -9.9703518 -9.9703518 -2.7676128e-05 -1.9745411e-05 -2.6086485e-05 -3.7196487e-05 -9.9703518 0 916400 -9.9703518 -9.9703518 -7.243635e-07 -3.1037839e-08 -5.1898643e-08 -2.090154e-06 -9.9703518 0 916433 -9.9703518 -9.9703518 7.57372e-08 -2.2655835e-08 -1.1366697e-08 2.6123413e-07 -9.9703518 0 Loop time of 8.11426 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96987458402 -9.97035179319 -9.97035179319 Force two-norm initial, final = 0.091143 8.97767e-10 Force max component initial, final = 0.0891616 6.86755e-10 Final line search alpha, max atom move = 0.5 3.43377e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8543 | 7.8543 | 7.8543 | 0.0 | 96.80 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 0.25 Comm | 0.058908 | 0.058908 | 0.058908 | 0.0 | 0.73 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.1793 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 916433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916433 -9.9660801 -9.9660801 8.7913514 -1.8456332 0.11675881 28.102929 -9.9660801 0 916500 -9.9664058 -9.9664058 -0.55242446 0.5350242 -0.35402007 -1.8382775 -9.9664058 0 916600 -9.9664112 -9.9664112 -0.028708357 -0.035149645 -0.092054286 0.041078861 -9.9664112 0 916700 -9.9664113 -9.9664113 -0.051966105 0.0052616418 -0.070340719 -0.090819237 -9.9664113 0 916800 -9.9664113 -9.9664113 0.0049012494 0.007679198 0.0066010138 0.00042353646 -9.9664113 0 916900 -9.9664113 -9.9664113 0.00069472889 0.00070345742 -0.0003728763 0.0017536056 -9.9664113 0 917000 -9.9664113 -9.9664113 -6.0192184e-06 -1.5782354e-05 -8.282327e-06 6.0070259e-06 -9.9664113 0 917100 -9.9664113 -9.9664113 -2.532576e-06 1.6604909e-06 -2.6784934e-06 -6.5797257e-06 -9.9664113 0 917182 -9.9664113 -9.9664113 -7.7070814e-09 1.3580844e-07 -3.208728e-08 -1.2684241e-07 -9.9664113 0 Loop time of 5.61329 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 = -9.96608013875 -9.96641130514 -9.96641130514 Force two-norm initial, final = 0.0755712 5.21657e-10 Force max component initial, final = 0.0739125 3.57334e-10 Final line search alpha, max atom move = 1 3.57334e-10 Iterations, force evaluations = 749 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.433 | 5.433 | 5.433 | 0.0 | 96.79 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 0.25 Comm | 0.04115 | 0.04115 | 0.04115 | 0.0 | 0.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.02 Other | | 0.124 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 917182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917182 -9.9630591 -9.9630591 6.9027174 -1.783675 0.093620505 22.398207 -9.9630591 0 917200 -9.9632433 -9.9632433 1.2249892 1.8468002 0.50730577 1.3208615 -9.9632433 0 917300 -9.9632722 -9.9632722 0.030426286 0.0037837821 0.020727573 0.066767503 -9.9632722 0 917400 -9.9632725 -9.9632725 -0.015256435 0.062012802 -0.15941933 0.051637226 -9.9632725 0 917500 -9.9632726 -9.9632726 0.0117238 0.0065455659 0.017418019 0.011207813 -9.9632726 0 917600 -9.9632726 -9.9632726 -0.0039351464 -0.0025024925 -0.0031098725 -0.0061930743 -9.9632726 0 917700 -9.9632726 -9.9632726 0.00012477941 0.00020801294 0.000239104 -7.2778718e-05 -9.9632726 0 917800 -9.9632726 -9.9632726 1.8039657e-05 1.4273984e-05 1.7006054e-05 2.2838934e-05 -9.9632726 0 917888 -9.9632726 -9.9632726 1.4430077e-09 -7.494144e-08 8.0928052e-08 -1.6575881e-09 -9.9632726 0 Loop time of 5.44097 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 = -9.96305912935 -9.96327259081 -9.96327259081 Force two-norm initial, final = 0.0602936 6.25792e-10 Force max component initial, final = 0.0589311 2.12985e-10 Final line search alpha, max atom move = 0.5 1.06493e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2677 | 5.2677 | 5.2677 | 0.0 | 96.82 Neigh | 0.012563 | 0.012563 | 0.012563 | 0.0 | 0.23 Comm | 0.039786 | 0.039786 | 0.039786 | 0.0 | 0.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.02 Other | | 0.1199 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 917888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917888 -9.9607728 -9.9607728 5.2425987 -1.378765 0.14756323 16.958998 -9.9607728 0 917900 -9.9608713 -9.9608713 0.74365206 1.5602539 0.13239181 0.5383105 -9.9608713 0 918000 -9.9608966 -9.9608966 -0.31024257 -0.53269532 0.030828707 -0.42886109 -9.9608966 0 918100 -9.960897 -9.960897 -0.025205761 -0.040292822 -0.055849891 0.02052543 -9.960897 0 918200 -9.960897 -9.960897 -0.010741759 -0.0079738667 -0.005129985 -0.019121427 -9.960897 0 918300 -9.960897 -9.960897 0.0021446007 0.0023919821 0.0033358111 0.00070600873 -9.960897 0 918400 -9.960897 -9.960897 0.00078297423 -0.00039139558 0.0023279211 0.00041239714 -9.960897 0 918500 -9.960897 -9.960897 7.6611986e-05 -4.23886e-05 0.00026555176 6.6727987e-06 -9.960897 0 918509 -9.960897 -9.960897 -1.8225695e-05 -4.8993046e-05 3.8488906e-05 -4.4172946e-05 -9.960897 0 Loop time of 4.78438 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 = -9.9607728006 -9.96089700901 -9.96089700901 Force two-norm initial, final = 0.0456607 2.0333e-07 Force max component initial, final = 0.0446339 1.28977e-07 Final line search alpha, max atom move = 1 1.28977e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6312 | 4.6312 | 4.6312 | 0.0 | 96.80 Neigh | 0.012004 | 0.012004 | 0.012004 | 0.0 | 0.25 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 0.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.1054 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 918509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918509 -9.9591876 -9.9591876 3.6430277 -0.92510865 0.092470783 11.761721 -9.9591876 0 918600 -9.9592472 -9.9592472 -0.22529438 -0.3336593 -0.79995314 0.45772929 -9.9592472 0 918700 -9.959248 -9.959248 0.028118055 0.086586451 0.021211423 -0.023443709 -9.959248 0 918800 -9.9592481 -9.9592481 0.0018277458 -0.0010889467 -8.4669474e-05 0.0066568535 -9.9592481 0 918900 -9.9592481 -9.9592481 0.0029931981 0.0035343832 -0.0010154774 0.0064606884 -9.9592481 0 919000 -9.9592481 -9.9592481 -0.0059076413 -0.0088415573 -0.005918865 -0.0029625017 -9.9592481 0 919031 -9.9592481 -9.9592481 -0.0010038643 -0.0016294744 -0.0013361143 -4.6004254e-05 -9.9592481 0 Loop time of 4.04438 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9591875683 -9.95924807579 -9.95924807579 Force two-norm initial, final = 0.0316589 5.82925e-06 Force max component initial, final = 0.0309628 4.29037e-06 Final line search alpha, max atom move = 1 4.29037e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9192 | 3.9192 | 3.9192 | 0.0 | 96.90 Neigh | 0.0058095 | 0.0058095 | 0.0058095 | 0.0 | 0.14 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 0.72 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Other | | 0.08948 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 919031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919031 -9.9582772 -9.9582772 2.1220539 -0.54485456 0.11574923 6.7952672 -9.9582772 0 919100 -9.9582966 -9.9582966 0.090712837 0.091172437 0.17621335 0.0047527274 -9.9582966 0 919200 -9.9582975 -9.9582975 0.0061963674 0.0067973208 0.010354938 0.0014368435 -9.9582975 0 919300 -9.9582975 -9.9582975 -0.0094427336 -0.019043333 -0.0089814377 -0.0003034298 -9.9582975 0 919400 -9.9582975 -9.9582975 -0.0001356545 9.8858991e-05 -0.0011860792 0.0006802567 -9.9582975 0 919500 -9.9582975 -9.9582975 0.0001628936 7.3104744e-05 0.00039483121 2.0744855e-05 -9.9582975 0 919600 -9.9582975 -9.9582975 -9.3701859e-06 -4.6057129e-06 -1.0924798e-05 -1.2580047e-05 -9.9582975 0 919664 -9.9582975 -9.9582975 1.0263943e-07 2.4691585e-08 2.269012e-07 5.6325496e-08 -9.9582975 0 Loop time of 4.92759 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 = -9.95827718671 -9.95829746162 -9.95829746162 Force two-norm initial, final = 0.0182882 7.79944e-10 Force max component initial, final = 0.0178916 5.97473e-10 Final line search alpha, max atom move = 1 5.97473e-10 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7764 | 4.7764 | 4.7764 | 0.0 | 96.93 Neigh | 0.0064433 | 0.0064433 | 0.0064433 | 0.0 | 0.13 Comm | 0.035533 | 0.035533 | 0.035533 | 0.0 | 0.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.1083 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 919664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919664 -9.9580345 -9.9580345 0.49834217 -0.26461738 0.016689231 1.7429546 -9.9580345 0 919700 -9.958036 -9.958036 -0.10528734 -0.15074131 -0.065183367 -0.099937326 -9.958036 0 919800 -9.958036 -9.958036 -0.00080257842 -0.00125984 -0.0022942396 0.0011463443 -9.958036 0 919900 -9.958036 -9.958036 4.0448482e-05 0.0006969618 -0.00082974437 0.00025412801 -9.958036 0 920000 -9.958036 -9.958036 -2.2808859e-05 0.0001362916 -0.00035821111 0.00015349294 -9.958036 0 920024 -9.958036 -9.958036 -1.964112e-07 -8.6739225e-06 -7.4742943e-06 1.5558983e-05 -9.958036 0 Loop time of 2.80249 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95803454689 -9.95803602237 -9.95803602237 Force two-norm initial, final = 0.00473761 5.41335e-08 Force max component initial, final = 0.00458957 4.09701e-08 Final line search alpha, max atom move = 0.5 2.04851e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7194 | 2.7194 | 2.7194 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 0.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.02 Other | | 0.06208 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 920024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920024 -9.958449 -9.958449 -0.85066831 0.2732617 0.000889452 -2.8261561 -9.958449 0 920100 -9.9584528 -9.9584528 0.0555354 0.014848706 0.072973815 0.078783681 -9.9584528 0 920200 -9.9584528 -9.9584528 0.00017816907 -0.0013126165 0.0040536357 -0.0022065119 -9.9584528 0 920300 -9.9584528 -9.9584528 9.9507821e-05 0.00018050095 -0.0011302803 0.0012483029 -9.9584528 0 920380 -9.9584528 -9.9584528 6.3297594e-08 2.1038176e-07 1.8079264e-08 -3.8568239e-08 -9.9584528 0 Loop time of 2.74028 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95844900132 -9.95845278568 -9.95845278568 Force two-norm initial, final = 0.00762319 2.45091e-08 Force max component initial, final = 0.00744206 5.10941e-09 Final line search alpha, max atom move = 0.5 2.5547e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6579 | 2.6579 | 2.6579 | 0.0 | 96.99 Neigh | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 0.07 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 0.72 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Other | | 0.06032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 920380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920380 -9.9595308 -9.9595308 -2.2377857 0.80842893 -0.13136536 -7.3904206 -9.9595308 0 920400 -9.9595536 -9.9595536 -0.54771319 -1.6313691 0.86299375 -0.87476425 -9.9595536 0 920500 -9.959557 -9.959557 0.049060624 0.077001748 0.042744818 0.027435306 -9.959557 0 920600 -9.959557 -9.959557 0.00070592024 -0.0072006153 0.0014777636 0.0078406125 -9.959557 0 920700 -9.959557 -9.959557 -0.0052829232 -0.0030004655 -0.0049501232 -0.0078981809 -9.959557 0 920800 -9.959557 -9.959557 -0.00027079369 -0.00041952358 -0.00050499209 0.00011213458 -9.959557 0 920900 -9.959557 -9.959557 5.2348019e-05 2.8284875e-05 3.2353412e-05 9.640577e-05 -9.959557 0 920927 -9.959557 -9.959557 -8.5225998e-05 -0.00035430764 -0.00017024908 0.00026887872 -9.959557 0 Loop time of 4.27065 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95953083545 -9.95955699475 -9.95955699475 Force two-norm initial, final = 0.0199603 1.26115e-06 Force max component initial, final = 0.0194602 9.32837e-07 Final line search alpha, max atom move = 1 9.32837e-07 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1347 | 4.1347 | 4.1347 | 0.0 | 96.82 Neigh | 0.0093548 | 0.0093548 | 0.0093548 | 0.0 | 0.22 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.0945 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 920927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920927 -9.9612916 -9.9612916 -3.8324636 0.80893346 -0.22271789 -12.083606 -9.9612916 0 921000 -9.9613604 -9.9613604 -0.058384338 0.39176224 0.12544664 -0.6923619 -9.9613604 0 921100 -9.9613614 -9.9613614 -0.0171425 -0.040568849 -0.10335918 0.092500529 -9.9613614 0 921200 -9.9613614 -9.9613614 0.023493355 0.019778739 0.065618379 -0.014917052 -9.9613614 0 921300 -9.9613614 -9.9613614 -0.0085137564 -0.0027747596 -0.012180837 -0.010585672 -9.9613614 0 921400 -9.9613614 -9.9613614 0.0016867558 -0.0036808531 0.001397903 0.0073432176 -9.9613614 0 921500 -9.9613614 -9.9613614 0.0033643863 0.00039002674 0.0083396992 0.0013634329 -9.9613614 0 921600 -9.9613614 -9.9613614 -0.0028576766 -0.00058097197 -0.0022377137 -0.0057543441 -9.9613614 0 921700 -9.9613614 -9.9613614 -0.00020736852 -0.00031661228 -3.2164841e-05 -0.00027332842 -9.9613614 0 921800 -9.9613614 -9.9613614 -6.371097e-05 -0.00017569218 -8.7053079e-05 7.1612345e-05 -9.9613614 0 921900 -9.9613614 -9.9613614 9.1155138e-06 8.1756163e-06 1.0014033e-05 9.1568923e-06 -9.9613614 0 921984 -9.9613614 -9.9613614 3.5443882e-09 3.8145735e-09 2.6072259e-09 4.2113653e-09 -9.9613614 0 Loop time of 7.98706 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 = -9.9612916335 -9.96136143161 -9.96136143161 Force two-norm initial, final = 0.0325009 2.93996e-10 Force max component initial, final = 0.0318146 6.09522e-11 Final line search alpha, max atom move = 0.5 3.04761e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7449 | 7.7449 | 7.7449 | 0.0 | 96.97 Neigh | 0.0076859 | 0.0076859 | 0.0076859 | 0.0 | 0.10 Comm | 0.057581 | 0.057581 | 0.057581 | 0.0 | 0.72 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.02 Other | | 0.1754 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 921984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921984 -9.9637683 -9.9637683 -5.0148053 1.3790978 0.018740348 -16.442254 -9.9637683 0 922000 -9.9638801 -9.9638801 -0.41402115 -0.69667405 -0.056861251 -0.48852816 -9.9638801 0 922100 -9.9639007 -9.9639007 -0.035126085 -0.054681099 -0.0080354707 -0.042661684 -9.9639007 0 922200 -9.9639009 -9.9639009 -0.080545171 -0.023832471 -0.049065739 -0.1687373 -9.9639009 0 922300 -9.9639009 -9.9639009 -0.022581336 0.0021807765 -0.050213961 -0.019710824 -9.9639009 0 922400 -9.9639009 -9.9639009 -0.002575285 -0.00038841338 -0.0044464117 -0.00289103 -9.9639009 0 922500 -9.9639009 -9.9639009 -0.0032026769 -0.0048055291 -0.0034899659 -0.0013125358 -9.9639009 0 922600 -9.9639009 -9.9639009 -5.7423138e-05 -9.8487888e-05 2.8545438e-05 -0.00010232697 -9.9639009 0 922700 -9.9639009 -9.9639009 -5.7625697e-08 -1.2504967e-07 1.3508262e-07 -1.8291004e-07 -9.9639009 0 922713 -9.9639009 -9.9639009 1.8937218e-08 2.7785446e-08 2.3727504e-08 5.2987025e-09 -9.9639009 0 Loop time of 5.66445 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 = -9.96376831636 -9.96390091862 -9.96390091862 Force two-norm initial, final = 0.0442783 2.93155e-10 Force max component initial, final = 0.0432822 7.31217e-11 Final line search alpha, max atom move = 0.5 3.65608e-11 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4876 | 5.4876 | 5.4876 | 0.0 | 96.88 Neigh | 0.0091765 | 0.0091765 | 0.0091765 | 0.0 | 0.16 Comm | 0.041331 | 0.041331 | 0.041331 | 0.0 | 0.73 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.02 Other | | 0.1252 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 922713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922713 -9.9669906 -9.9669906 -6.5560025 1.4121738 -0.16629163 -20.91389 -9.9669906 0 922800 -9.9672046 -9.9672046 0.30596007 0.46149451 -0.60821485 1.0646006 -9.9672046 0 922900 -9.9672091 -9.9672091 0.1062746 -0.15651337 0.24318981 0.23214735 -9.9672091 0 923000 -9.9672092 -9.9672092 -0.0096389862 -0.011854526 0.010893472 -0.027955904 -9.9672092 0 923100 -9.9672093 -9.9672093 0.0050961325 0.0040244802 0.0080867175 0.0031771998 -9.9672093 0 923200 -9.9672093 -9.9672093 9.5034111e-05 0.0010796545 -0.00055483769 -0.00023971445 -9.9672093 0 923300 -9.9672093 -9.9672093 3.4060749e-05 0.00023578671 -0.00012558552 -8.0189458e-06 -9.9672093 0 923400 -9.9672093 -9.9672093 -2.4206127e-05 1.0459511e-05 -5.3530612e-05 -2.9547281e-05 -9.9672093 0 923419 -9.9672093 -9.9672093 -9.1640502e-09 4.9928368e-08 -1.9196906e-08 -5.8223613e-08 -9.9672093 0 Loop time of 5.39165 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 = -9.96699063266 -9.96720926866 -9.96720926866 Force two-norm initial, final = 0.05625 1.13552e-08 Force max component initial, final = 0.0550393 2.30912e-09 Final line search alpha, max atom move = 0.5 1.15456e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2176 | 5.2176 | 5.2176 | 0.0 | 96.77 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 0.27 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 0.74 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.1189 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 923419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923419 -9.9710066 -9.9710066 -7.9524573 1.5997025 -0.19221633 -25.264858 -9.9710066 0 923500 -9.971329 -9.971329 -0.87177035 -0.55539075 -0.6028726 -1.4570477 -9.971329 0 923600 -9.9713327 -9.9713327 0.0059360066 0.076127122 0.014782899 -0.073102002 -9.9713327 0 923700 -9.9713327 -9.9713327 0.049447578 0.023510729 0.042828124 0.08200388 -9.9713327 0 923800 -9.9713328 -9.9713328 -0.011040538 -0.009174226 -0.0094359004 -0.014511487 -9.9713328 0 923900 -9.9713328 -9.9713328 -0.0012312446 -0.00061373144 -0.002705629 -0.00037437344 -9.9713328 0 924000 -9.9713328 -9.9713328 -7.2421018e-08 -8.2393374e-08 -4.8224461e-07 3.4737493e-07 -9.9713328 0 924021 -9.9713328 -9.9713328 1.2150866e-06 1.1258094e-06 4.5806258e-06 -2.0611754e-06 -9.9713328 0 Loop time of 4.69495 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97100657831 -9.97133277783 -9.97133277783 Force two-norm initial, final = 0.0679327 1.3567e-08 Force max component initial, final = 0.0664681 1.20467e-08 Final line search alpha, max atom move = 1 1.20467e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5346 | 4.5346 | 4.5346 | 0.0 | 96.59 Neigh | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.47 Comm | 0.034467 | 0.034467 | 0.034467 | 0.0 | 0.73 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.01 Other | | 0.1031 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 924021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924021 -9.9758581 -9.9758581 -9.3871908 1.4297357 -0.072448377 -29.51886 -9.9758581 0 924100 -9.9763076 -9.9763076 0.14307869 -0.084081822 0.28700547 0.22631243 -9.9763076 0 924200 -9.976313 -9.976313 -0.012529836 -0.048323933 0.04337436 -0.032639934 -9.976313 0 924300 -9.9763135 -9.9763135 -0.016665274 -0.080109164 0.060141566 -0.030028223 -9.9763135 0 924400 -9.9763137 -9.9763137 0.0068847906 -0.12207644 0.122115 0.02061582 -9.9763137 0 924500 -9.9763137 -9.9763137 -0.01139693 -0.0062204448 -0.048736284 0.020765938 -9.9763137 0 924600 -9.9763137 -9.9763137 -0.0022815754 -0.003902298 -0.0019471605 -0.0009952678 -9.9763137 0 924700 -9.9763137 -9.9763137 0.00027468232 -0.0039202401 0.0027030672 0.0020412199 -9.9763137 0 924800 -9.9763137 -9.9763137 -0.00036301984 -0.00059914632 -5.016287e-05 -0.00043975034 -9.9763137 0 924887 -9.9763137 -9.9763137 -6.4784963e-07 -9.6086714e-08 -2.0697873e-06 2.2232512e-07 -9.9763137 0 Loop time of 6.7231 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.97585807459 -9.97631371787 -9.97631371787 Force two-norm initial, final = 0.0793046 1.04208e-08 Force max component initial, final = 0.077629 5.44091e-09 Final line search alpha, max atom move = 0.5 2.72046e-09 Iterations, force evaluations = 866 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.503 | 6.503 | 6.503 | 0.0 | 96.73 Neigh | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.32 Comm | 0.049095 | 0.049095 | 0.049095 | 0.0 | 0.73 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.01 Other | | 0.1479 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 924887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924887 -9.9815821 -9.9815821 -10.839766 1.1269919 -0.062923291 -33.583367 -9.9815821 0 924900 -9.9820632 -9.9820632 0.94302014 1.3712651 1.7400567 -0.28226134 -9.9820632 0 925000 -9.9821846 -9.9821846 -0.53190391 0.26758244 -0.81888437 -1.0444098 -9.9821846 0 925100 -9.9821859 -9.9821859 -0.076524359 -0.12836538 0.13673972 -0.23794741 -9.9821859 0 925200 -9.9821861 -9.9821861 -0.061723289 -0.013787982 -0.065677391 -0.10570449 -9.9821861 0 925300 -9.9821861 -9.9821861 -0.046953207 -0.032770415 -0.036471422 -0.071617782 -9.9821861 0 925400 -9.9821861 -9.9821861 9.9714735e-05 -2.6621093e-05 -1.3444997e-05 0.0003392103 -9.9821861 0 925500 -9.9821861 -9.9821861 2.5234174e-06 1.2115918e-05 1.502234e-05 -1.9568006e-05 -9.9821861 0 925593 -9.9821861 -9.9821861 1.0862124e-09 7.1881244e-09 1.5343701e-09 -5.4638573e-09 -9.9821861 0 Loop time of 5.42675 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 = -9.98158207277 -9.9821861294 -9.9821861294 Force two-norm initial, final = 0.0901714 5.16826e-10 Force max component initial, final = 0.0882771 1.20058e-10 Final line search alpha, max atom move = 0.5 6.00292e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2424 | 5.2424 | 5.2424 | 0.0 | 96.60 Neigh | 0.023805 | 0.023805 | 0.023805 | 0.0 | 0.44 Comm | 0.040181 | 0.040181 | 0.040181 | 0.0 | 0.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.02 Other | | 0.1194 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 925593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925593 -9.9881899 -9.9881899 -12.162668 0.56208244 0.2117189 -37.261806 -9.9881899 0 925600 -9.9886981 -9.9886981 0.26536576 0.17729894 -1.3580637 1.9768621 -9.9886981 0 925700 -9.9889473 -9.9889473 -0.80703815 -0.42405862 -1.5133984 -0.48365747 -9.9889473 0 925800 -9.9889524 -9.9889524 -0.14750228 -0.21721282 -0.087189198 -0.13810484 -9.9889524 0 925900 -9.9889526 -9.9889526 -0.13495357 -0.27881209 -0.094191343 -0.031857273 -9.9889526 0 926000 -9.9889528 -9.9889528 0.0089547984 -0.040053008 0.011461381 0.055456023 -9.9889528 0 926100 -9.9889528 -9.9889528 0.0099722593 0.004294694 0.012532527 0.013089557 -9.9889528 0 926200 -9.9889528 -9.9889528 -0.00016118502 -0.00079168921 -0.00018922099 0.00049735512 -9.9889528 0 926300 -9.9889528 -9.9889528 -0.000759651 -0.0007503828 -0.00077031062 -0.00075825957 -9.9889528 0 926400 -9.9889528 -9.9889528 0.00033425305 4.8560088e-06 0.00018062599 0.00081727716 -9.9889528 0 926496 -9.9889528 -9.9889528 -7.9715264e-05 -0.00014345053 -0.00011749674 2.1801471e-05 -9.9889528 0 Loop time of 7.04704 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 = -9.98818991565 -9.98895280974 -9.98895280974 Force two-norm initial, final = 0.100009 5.31593e-07 Force max component initial, final = 0.0978948 3.76623e-07 Final line search alpha, max atom move = 1 3.76623e-07 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8014 | 6.8014 | 6.8014 | 0.0 | 96.51 Neigh | 0.037195 | 0.037195 | 0.037195 | 0.0 | 0.53 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.74 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.02 Other | | 0.1549 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 926496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926496 -9.9956373 -9.9956373 -13.454166 -0.48328817 0.62806386 -40.507273 -9.9956373 0 926500 -9.9959626 -9.9959626 16.408608 35.814206 38.556597 -25.14498 -9.9959626 0 926600 -9.9965522 -9.9965522 -0.82072374 -0.74932564 -0.6974356 -1.01541 -9.9965522 0 926700 -9.9965541 -9.9965541 -0.044319257 -0.086438187 -0.0064944237 -0.04002516 -9.9965541 0 926800 -9.9965543 -9.9965543 -0.042316215 -0.016436392 -0.071682575 -0.038829677 -9.9965543 0 926900 -9.9965543 -9.9965543 -0.0056445865 0.016814418 -0.026427147 -0.0073210303 -9.9965543 0 927000 -9.9965543 -9.9965543 9.513647e-05 0.00069167561 0.0013146818 -0.001720948 -9.9965543 0 927100 -9.9965543 -9.9965543 0.00049085614 -0.00079292114 0.003394959 -0.0011294694 -9.9965543 0 927187 -9.9965543 -9.9965543 -5.9908217e-06 -7.9741591e-05 0.00014774603 -8.5976904e-05 -9.9965543 0 Loop time of 5.31675 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99563729961 -9.99655431489 -9.99655431489 Force two-norm initial, final = 0.108707 6.09761e-07 Force max component initial, final = 0.106359 3.87717e-07 Final line search alpha, max atom move = 1 3.87717e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.124 | 5.124 | 5.124 | 0.0 | 96.38 Neigh | 0.033999 | 0.033999 | 0.033999 | 0.0 | 0.64 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.02 Other | | 0.1174 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 927187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927187 -10.003769 -10.003769 -14.21461 -1.6454755 1.1003138 -42.098668 -10.003769 0 927200 -10.00459 -10.00459 0.0025792619 -3.4153954 0.99132374 2.4318094 -10.00459 0 927300 -10.00479 -10.00479 0.11626718 -0.061574496 0.35455949 0.055816533 -10.00479 0 927400 -10.004791 -10.004791 -0.0028535059 -0.021591571 -0.023842736 0.036873789 -10.004791 0 927500 -10.004791 -10.004791 -0.040328451 -0.036050565 -0.03021429 -0.054720498 -10.004791 0 927600 -10.004791 -10.004791 0.00092619516 -0.0040727832 -0.0010303048 0.0078816734 -10.004791 0 927700 -10.004791 -10.004791 -0.00062209764 -0.00074652102 -0.00097567358 -0.0001440983 -10.004791 0 927800 -10.004791 -10.004791 -3.0550062e-06 -6.0801754e-07 -1.340286e-06 -7.2167151e-06 -10.004791 0 927893 -10.004791 -10.004791 -2.7669502e-10 1.8791241e-09 -1.5823054e-09 -1.1269037e-09 -10.004791 0 Loop time of 5.39314 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 = -10.0037690141 -10.0047908219 -10.0047908219 Force two-norm initial, final = 0.113114 1.5855e-10 Force max component initial, final = 0.110469 4.39294e-11 Final line search alpha, max atom move = 0.5 2.19647e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.201 | 5.201 | 5.201 | 0.0 | 96.44 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 0.60 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.75 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.02 Other | | 0.1182 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 927893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927893 -10.012222 -10.012222 -14.441195 -3.377267 1.990746 -41.937064 -10.012222 0 927900 -10.012913 -10.012913 -1.233537 -2.4181387 -2.6064886 1.3240164 -10.012913 0 928000 -10.013237 -10.013237 -0.27019439 -0.39562015 0.44873851 -0.86370153 -10.013237 0 928100 -10.013247 -10.013247 0.33356937 0.60499211 0.13671712 0.25899887 -10.013247 0 928200 -10.013252 -10.013252 -0.14799488 -0.010298678 -0.50206111 0.068375153 -10.013252 0 928300 -10.013257 -10.013257 -0.028551764 -0.013808007 -0.012003564 -0.059843721 -10.013257 0 928400 -10.013257 -10.013257 -0.0026625337 0.00081907541 -0.011419673 0.0026129969 -10.013257 0 928500 -10.013257 -10.013257 -0.0010388866 -0.007515997 0.0016371132 0.0027622239 -10.013257 0 928600 -10.013257 -10.013257 0.00022916867 0.00024627208 0.0002307888 0.00021044513 -10.013257 0 928700 -10.013257 -10.013257 -1.2730216e-05 -5.2496898e-05 5.3518222e-06 8.9544283e-06 -10.013257 0 928797 -10.013257 -10.013257 -1.2347061e-07 -1.753453e-06 -1.2906643e-06 2.6737055e-06 -10.013257 0 Loop time of 6.93563 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 = -10.0122218455 -10.0132566698 -10.0132566698 Force two-norm initial, final = 0.113048 9.08579e-09 Force max component initial, final = 0.109975 7.01217e-09 Final line search alpha, max atom move = 1 7.01217e-09 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6935 | 6.6935 | 6.6935 | 0.0 | 96.51 Neigh | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.56 Comm | 0.051334 | 0.051334 | 0.051334 | 0.0 | 0.74 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.02 Other | | 0.1509 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 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 : 928797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928797 -10.020366 -10.020366 -13.648166 -5.4628482 3.3405115 -38.822162 -10.020366 0 928800 -10.020431 -10.020431 5.4397444 1.3164753 -13.193359 28.196117 -10.020431 0 928900 -10.021268 -10.021268 0.057729358 0.098730088 0.13869559 -0.064237608 -10.021268 0 929000 -10.02127 -10.02127 0.04092125 -0.014863337 -0.013211932 0.15083902 -10.02127 0 929100 -10.02127 -10.02127 -0.13243431 -0.19233312 -0.047327813 -0.15764201 -10.02127 0 929200 -10.02127 -10.02127 0.018011554 0.025913253 0.0085699603 0.019551449 -10.02127 0 929300 -10.02127 -10.02127 -0.0021307083 0.013164406 -0.010781726 -0.008774805 -10.02127 0 929400 -10.02127 -10.02127 0.00065669968 -0.0167974 0.029325457 -0.010557958 -10.02127 0 929500 -10.02127 -10.02127 0.00062761786 0.00038466789 0.00068778199 0.00081040369 -10.02127 0 929600 -10.02127 -10.02127 0.0030186815 0.0032737733 0.0034721147 0.0023101566 -10.02127 0 929700 -10.02127 -10.02127 3.4472589e-05 0.00039563395 0.00045627573 -0.00074849192 -10.02127 0 929800 -10.02127 -10.02127 -7.8148491e-06 -7.8157663e-06 -7.7599469e-06 -7.8688341e-06 -10.02127 0 929852 -10.02127 -10.02127 -2.5361162e-07 -4.716715e-07 -5.351205e-07 2.4595715e-07 -10.02127 0 Loop time of 8.08339 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0203655354 -10.0212699886 -10.0212699886 Force two-norm initial, final = 0.105585 8.55683e-09 Force max component initial, final = 0.101744 1.67967e-09 Final line search alpha, max atom move = 0.5 8.39833e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8062 | 7.8062 | 7.8062 | 0.0 | 96.57 Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 0.48 Comm | 0.059716 | 0.059716 | 0.059716 | 0.0 | 0.74 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.02 Other | | 0.1773 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 929852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929852 -10.027293 -10.027293 -11.448938 -7.6568499 5.2030128 -31.892975 -10.027293 0 929900 -10.027874 -10.027874 0.67989486 0.55797327 0.91502501 0.56668629 -10.027874 0 930000 -10.027902 -10.027902 -0.081500429 -0.17042164 0.13074073 -0.20482038 -10.027902 0 930100 -10.027902 -10.027902 -0.012345198 -0.044112608 0.00089858963 0.0061784251 -10.027902 0 930200 -10.027903 -10.027903 -0.055564836 -0.016663009 -0.10218422 -0.047847279 -10.027903 0 930300 -10.027903 -10.027903 0.00027253007 -0.00055673048 -0.00042310558 0.0017974263 -10.027903 0 930400 -10.027903 -10.027903 -0.0014958288 -0.0014318158 -0.0014058315 -0.0016498391 -10.027903 0 930500 -10.027903 -10.027903 7.0365202e-05 0.00025797683 0.00029804616 -0.00034492739 -10.027903 0 930566 -10.027903 -10.027903 0.00012612852 0.00010433918 0.00031770142 -4.3655037e-05 -10.027903 0 Loop time of 5.50159 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 = -10.0272927091 -10.027902833 -10.027902833 Force two-norm initial, final = 0.0890274 8.85796e-07 Force max component initial, final = 0.0835379 8.31683e-07 Final line search alpha, max atom move = 1 8.31683e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3137 | 5.3137 | 5.3137 | 0.0 | 96.58 Neigh | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.47 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 0.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.1208 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 930566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930566 -10.031985 -10.031985 -7.7445638 -9.5658533 7.4014178 -21.069256 -10.031985 0 930600 -10.032221 -10.032221 -0.099231844 0.41424248 -0.51381574 -0.19812228 -10.032221 0 930700 -10.032251 -10.032251 -0.1203291 -0.081308323 -0.1924129 -0.087266079 -10.032251 0 930800 -10.032251 -10.032251 -0.052173195 -0.0018519361 -0.090810002 -0.063857648 -10.032251 0 930900 -10.032251 -10.032251 -0.03802137 0.041293841 -0.057547465 -0.097810486 -10.032251 0 931000 -10.032251 -10.032251 -0.0042361757 0.010480424 -0.041590035 0.018401084 -10.032251 0 931100 -10.032251 -10.032251 0.0010951212 0.0029202654 0.0090023708 -0.0086372725 -10.032251 0 931200 -10.032251 -10.032251 -0.00098100693 -0.0026959577 -0.00057162968 0.00032456657 -10.032251 0 931282 -10.032251 -10.032251 -2.8809182e-06 -5.3932824e-05 3.3181967e-05 1.2108102e-05 -10.032251 0 Loop time of 5.54177 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 = -10.0319851624 -10.0322513123 -10.0322513123 Force two-norm initial, final = 0.0648611 5.06225e-07 Force max component initial, final = 0.0551628 1.41185e-07 Final line search alpha, max atom move = 0.5 7.05923e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3536 | 5.3536 | 5.3536 | 0.0 | 96.60 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.46 Comm | 0.040915 | 0.040915 | 0.040915 | 0.0 | 0.74 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.02 Other | | 0.1208 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931282 -10.033826 -10.033826 -3.4535852 -11.110118 9.172897 -8.4235342 -10.033826 0 931300 -10.033865 -10.033865 -0.16754399 -0.28713056 0.86917954 -1.0846809 -10.033865 0 931400 -10.03387 -10.03387 0.073591925 0.066386787 0.20341765 -0.049028666 -10.03387 0 931500 -10.03387 -10.03387 0.064108165 0.094258664 -0.042921941 0.14098777 -10.03387 0 931600 -10.03387 -10.03387 0.015714724 0.020632 0.035148179 -0.0086360081 -10.03387 0 931700 -10.03387 -10.03387 6.4920299e-05 -0.00011993516 -0.00040970416 0.00072440022 -10.03387 0 931800 -10.03387 -10.03387 -0.0013639358 -0.0020974874 -0.0036293475 0.0016350276 -10.03387 0 931900 -10.03387 -10.03387 -0.00024886883 -0.00032652957 -0.0001908664 -0.00022921052 -10.03387 0 931986 -10.03387 -10.03387 2.7614289e-06 4.7326985e-06 4.4643147e-06 -9.127264e-07 -10.03387 0 Loop time of 5.39964 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.033825902 -10.0338701095 -10.0338701095 Force two-norm initial, final = 0.0439537 3.85331e-08 Force max component initial, final = 0.02908 1.23891e-08 Final line search alpha, max atom move = 0.5 6.19455e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2353 | 5.2353 | 5.2353 | 0.0 | 96.96 Neigh | 0.006108 | 0.006108 | 0.006108 | 0.0 | 0.11 Comm | 0.038689 | 0.038689 | 0.038689 | 0.0 | 0.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.1185 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 931986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931986 -10.03299 -10.03299 1.8032492 -10.276056 11.158159 4.5276446 -10.03299 0 932000 -10.033006 -10.033006 -0.36108152 -0.57522802 -0.298974 -0.20904253 -10.033006 0 932100 -10.033008 -10.033008 0.042529177 0.040726093 0.04780633 0.039055108 -10.033008 0 932200 -10.033008 -10.033008 0.0026584729 0.0013826337 0.0020184321 0.0045743529 -10.033008 0 932300 -10.033008 -10.033008 6.300705e-05 6.375594e-05 -8.7894235e-05 0.00021315944 -10.033008 0 932339 -10.033008 -10.033008 -5.0973835e-07 -9.9536781e-07 -7.4981856e-07 2.1597132e-07 -10.033008 0 Loop time of 2.76528 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0329898012 -10.0330082613 -10.0330082613 Force two-norm initial, final = 0.0415197 1.02026e-08 Force max component initial, final = 0.0292024 2.60588e-09 Final line search alpha, max atom move = 0.5 1.30294e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6802 | 2.6802 | 2.6802 | 0.0 | 96.92 Neigh | 0.0044281 | 0.0044281 | 0.0044281 | 0.0 | 0.16 Comm | 0.019597 | 0.019597 | 0.019597 | 0.0 | 0.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Other | | 0.06053 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 932339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932339 -10.030365 -10.030365 5.4427938 -9.0178469 11.323654 14.022574 -10.030365 0 932400 -10.030464 -10.030464 0.092497462 0.023664442 0.26523351 -0.011405561 -10.030464 0 932500 -10.030466 -10.030466 0.077305886 0.061624049 0.061650687 0.10864292 -10.030466 0 932600 -10.030467 -10.030467 0.027019623 0.071132221 0.026639463 -0.016712813 -10.030467 0 932700 -10.030467 -10.030467 0.002948093 0.0010374595 0.0012230261 0.0065837932 -10.030467 0 932800 -10.030467 -10.030467 -0.0011759175 -0.0033016903 0.00024291456 -0.00046897689 -10.030467 0 932900 -10.030467 -10.030467 0.00032958718 9.7722304e-05 0.00063864854 0.00025239068 -10.030467 0 933000 -10.030467 -10.030467 -5.1918766e-05 -3.5015386e-05 -9.1238193e-05 -2.950272e-05 -10.030467 0 933045 -10.030467 -10.030467 2.4433282e-08 -1.2385873e-06 -8.7394304e-07 2.1858302e-06 -10.030467 0 Loop time of 5.504 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 = -10.0303646101 -10.0304667693 -10.0304667693 Force two-norm initial, final = 0.053374 2.16561e-08 Force max component initial, final = 0.0367012 5.7207e-09 Final line search alpha, max atom move = 0.5 2.86035e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3321 | 5.3321 | 5.3321 | 0.0 | 96.88 Neigh | 0.011024 | 0.011024 | 0.011024 | 0.0 | 0.20 Comm | 0.039437 | 0.039437 | 0.039437 | 0.0 | 0.72 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.02 Other | | 0.1205 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 933045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933045 -10.026962 -10.026962 6.9663309 -7.8676457 10.546093 18.220545 -10.026962 0 933100 -10.027126 -10.027126 0.013736037 -1.3147086 1.6332475 -0.27733076 -10.027126 0 933200 -10.02713 -10.02713 -0.013069807 0.023565467 -0.08158395 0.018809063 -10.02713 0 933300 -10.02713 -10.02713 0.033356111 0.050510233 0.0026825017 0.046875597 -10.02713 0 933400 -10.02713 -10.02713 -0.024538174 -0.024450223 -0.026255825 -0.022908475 -10.02713 0 933500 -10.02713 -10.02713 -1.990993e-05 0.00010003567 8.3520045e-05 -0.0002432855 -10.02713 0 933600 -10.02713 -10.02713 -4.6127974e-05 -0.00013614447 -0.00018948819 0.00018724874 -10.02713 0 933700 -10.02713 -10.02713 4.1863713e-06 5.5735546e-06 5.6888935e-06 1.2966657e-06 -10.02713 0 933760 -10.02713 -10.02713 6.3043985e-10 8.3387947e-08 4.3365835e-08 -1.2486246e-07 -10.02713 0 Loop time of 5.46797 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0269618658 -10.0271303286 -10.0271303286 Force two-norm initial, final = 0.0598123 4.4761e-10 Force max component initial, final = 0.0476967 3.2684e-10 Final line search alpha, max atom move = 0.5 1.6342e-10 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2896 | 5.2896 | 5.2896 | 0.0 | 96.74 Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 0.32 Comm | 0.040002 | 0.040002 | 0.040002 | 0.0 | 0.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.02 Other | | 0.1197 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 933760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933760 -10.02352 -10.02352 6.9362474 -6.5262529 8.9163437 18.418651 -10.02352 0 933800 -10.023686 -10.023686 -0.48366869 -0.28808467 -0.62570115 -0.53722025 -10.023686 0 933900 -10.023694 -10.023694 0.016309864 -0.053144787 0.12894597 -0.026871596 -10.023694 0 934000 -10.023694 -10.023694 -0.002729272 -0.01371515 -0.0089171896 0.014444524 -10.023694 0 934100 -10.023694 -10.023694 -0.0039913843 -0.0041011103 -0.00035642723 -0.0075166154 -10.023694 0 934200 -10.023694 -10.023694 -0.0009611824 -0.00070166811 -0.0014763608 -0.00070551827 -10.023694 0 934300 -10.023694 -10.023694 -0.00017005124 -0.00023218491 -8.873894e-05 -0.00018922985 -10.023694 0 934319 -10.023694 -10.023694 -0.00013140227 -5.2346312e-05 -0.00025905375 -8.2806741e-05 -10.023694 0 Loop time of 4.38838 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 = -10.0235200281 -10.0236944903 -10.0236944903 Force two-norm initial, final = 0.0573224 7.55938e-07 Force max component initial, final = 0.048226 6.78375e-07 Final line search alpha, max atom move = 1 6.78375e-07 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2432 | 4.2432 | 4.2432 | 0.0 | 96.69 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.40 Comm | 0.032024 | 0.032024 | 0.032024 | 0.0 | 0.73 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.02 Other | | 0.09462 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 934319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934319 -10.020485 -10.020485 6.3820875 -4.9667335 7.4085388 16.704457 -10.020485 0 934400 -10.020625 -10.020625 -0.0072939811 -0.0244412 0.054159532 -0.051600275 -10.020625 0 934500 -10.020625 -10.020625 -0.0093881524 0.00013064585 -0.013327242 -0.014967861 -10.020625 0 934600 -10.020625 -10.020625 4.8305789e-05 0.00012144457 -0.00071971696 0.00074318975 -10.020625 0 934674 -10.020625 -10.020625 -1.2749948e-08 -2.1978478e-08 -9.5520512e-08 7.9249145e-08 -10.020625 0 Loop time of 2.70773 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 = -10.0204851415 -10.0206254994 -10.0206254994 Force two-norm initial, final = 0.0505727 2.47589e-08 Force max component initial, final = 0.0437475 5.09667e-09 Final line search alpha, max atom move = 0.5 2.54834e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.618 | 2.618 | 2.618 | 0.0 | 96.69 Neigh | 0.010151 | 0.010151 | 0.010151 | 0.0 | 0.37 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 0.74 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.02 Other | | 0.05917 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 934674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934674 -10.018111 -10.018111 4.9797747 -3.4548278 5.277339 13.116813 -10.018111 0 934700 -10.018192 -10.018192 -0.45045827 -0.52629294 -0.60490678 -0.22017508 -10.018192 0 934800 -10.018199 -10.018199 0.015441774 0.014237988 0.028017027 0.0040703056 -10.018199 0 934900 -10.018199 -10.018199 -0.0094978334 0.020453132 -0.033459269 -0.015487363 -10.018199 0 935000 -10.018199 -10.018199 -0.00043891494 -0.00022367243 -0.00072060152 -0.00037247087 -10.018199 0 935027 -10.018199 -10.018199 -2.2350833e-06 -9.3332587e-06 5.7474537e-06 -3.1194448e-06 -10.018199 0 Loop time of 2.74068 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0181110905 -10.0181987275 -10.0181987275 Force two-norm initial, final = 0.0389121 1.39077e-07 Force max component initial, final = 0.0343591 3.19031e-08 Final line search alpha, max atom move = 0.5 1.59515e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.656 | 2.656 | 2.656 | 0.0 | 96.91 Neigh | 0.004385 | 0.004385 | 0.004385 | 0.0 | 0.16 Comm | 0.019633 | 0.019633 | 0.019633 | 0.0 | 0.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Other | | 0.06015 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 935027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935027 -10.016525 -10.016525 3.30042 -2.2746751 3.3851253 8.7908098 -10.016525 0 935100 -10.016564 -10.016564 0.10285771 -0.224149 0.19135664 0.3413655 -10.016564 0 935200 -10.016565 -10.016565 0.0034599685 -0.13349614 0.019076309 0.12479974 -10.016565 0 935300 -10.016565 -10.016565 0.022133917 0.050352973 -0.015329481 0.031378258 -10.016565 0 935400 -10.016565 -10.016565 0.015032307 0.0029259436 0.023868367 0.018302611 -10.016565 0 935500 -10.016565 -10.016565 0.017110976 0.01550985 0.0098326717 0.025990406 -10.016565 0 935600 -10.016565 -10.016565 0.018243345 0.026497528 0.0093875718 0.018844935 -10.016565 0 935700 -10.016565 -10.016565 0.0019674224 -0.00033392081 0.0044937582 0.0017424297 -10.016565 0 935800 -10.016565 -10.016565 -1.9314097e-05 2.8462748e-05 0.00053069991 -0.00061710495 -10.016565 0 935900 -10.016565 -10.016565 1.1369407e-05 9.3716085e-06 9.2697417e-06 1.546687e-05 -10.016565 0 936000 -10.016565 -10.016565 -5.8212607e-07 -5.7896082e-07 -5.7896495e-07 -5.8845243e-07 -10.016565 0 936084 -10.016565 -10.016565 1.3075681e-10 -9.1115152e-11 2.0670084e-10 2.7668475e-10 -10.016565 0 Loop time of 8.14498 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 = -10.0165252269 -10.0165651374 -10.0165651374 Force two-norm initial, final = 0.0259183 4.34238e-11 Force max component initial, final = 0.0230312 1.06999e-11 Final line search alpha, max atom move = 0.5 5.34997e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8951 | 7.8951 | 7.8951 | 0.0 | 96.93 Neigh | 0.0099659 | 0.0099659 | 0.0099659 | 0.0 | 0.12 Comm | 0.058741 | 0.058741 | 0.058741 | 0.0 | 0.72 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.02 Other | | 0.1796 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936084 -10.015787 -10.015787 1.4881344 -1.2153688 1.5544864 4.1252857 -10.015787 0 936100 -10.015794 -10.015794 0.002665572 -0.0050626641 -0.69163202 0.7046914 -10.015794 0 936200 -10.015795 -10.015795 -0.0049976021 -0.018216204 -0.00392772 0.0071511181 -10.015795 0 936300 -10.015795 -10.015795 0.0007070459 -0.001640381 0.00086755919 0.0028939595 -10.015795 0 936400 -10.015795 -10.015795 0.00021121515 0.000135302 0.00028659099 0.00021175247 -10.015795 0 936449 -10.015795 -10.015795 -5.2127144e-07 -5.2156274e-06 5.5082849e-06 -1.8564718e-06 -10.015795 0 Loop time of 2.78104 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0157865963 -10.0157954876 -10.0157954876 Force two-norm initial, final = 0.0122292 1.02299e-07 Force max component initial, final = 0.0108092 2.36473e-08 Final line search alpha, max atom move = 0.5 1.18237e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6958 | 2.6958 | 2.6958 | 0.0 | 96.94 Neigh | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.12 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 0.72 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.02 Other | | 0.06123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48469 ave 48469 max 48469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48469 Ave neighs/atom = 417.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936449 -10.015917 -10.015917 -0.28467459 0.028475714 -0.24475213 -0.63774735 -10.015917 0 936500 -10.015917 -10.015917 -0.0011030038 -0.0015418671 0.0013699437 -0.003137088 -10.015917 0 936600 -10.015917 -10.015917 -0.00017944353 0.00052370367 -0.00045937356 -0.00060266071 -10.015917 0 936700 -10.015917 -10.015917 2.585252e-06 2.6266719e-06 1.9589517e-06 3.1701325e-06 -10.015917 0 936764 -10.015917 -10.015917 1.9474951e-07 3.5861062e-07 3.9603532e-07 -1.7039741e-07 -10.015917 0 Loop time of 2.44336 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0159171206 -10.0159173085 -10.0159173085 Force two-norm initial, final = 0.00182346 2.25891e-09 Force max component initial, final = 0.00167113 1.03775e-09 Final line search alpha, max atom move = 1 1.03775e-09 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3714 | 2.3714 | 2.3714 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017425 | 0.017425 | 0.017425 | 0.0 | 0.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.05408 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 936764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936764 -10.016917 -10.016917 -1.9463293 1.3632749 -1.9709489 -5.2313138 -10.016917 0 936800 -10.01693 -10.01693 -0.013445259 -0.016681761 0.039763443 -0.063417461 -10.01693 0 936900 -10.016931 -10.016931 0.040399563 0.13630062 0.059712549 -0.074814485 -10.016931 0 937000 -10.016931 -10.016931 -0.043525133 -0.036887047 -0.037685875 -0.056002478 -10.016931 0 937100 -10.016931 -10.016931 0.0015362277 -0.0049456288 0.00014134408 0.0094129678 -10.016931 0 937200 -10.016931 -10.016931 -0.0042202662 -0.0045099836 -0.0058115012 -0.0023393138 -10.016931 0 937300 -10.016931 -10.016931 0.00074769202 0.00023611632 0.00050998277 0.001496977 -10.016931 0 937400 -10.016931 -10.016931 -1.5775328e-05 -4.7145981e-05 -4.0337837e-05 4.0157835e-05 -10.016931 0 937422 -10.016931 -10.016931 -1.483471e-05 -1.3231559e-05 -1.2099246e-05 -1.9173324e-05 -10.016931 0 Loop time of 5.1365 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0169165294 -10.0169309092 -10.0169309092 Force two-norm initial, final = 0.0153811 7.80547e-08 Force max component initial, final = 0.0137078 5.02412e-08 Final line search alpha, max atom move = 1 5.02412e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9839 | 4.9839 | 4.9839 | 0.0 | 97.03 Neigh | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.04 Comm | 0.036713 | 0.036713 | 0.036713 | 0.0 | 0.71 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.113 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48578 ave 48578 max 48578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48578 Ave neighs/atom = 418.776 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 : 937422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937422 -10.018753 -10.018753 -3.5204782 2.497511 -3.6465819 -9.4123636 -10.018753 0 937500 -10.018799 -10.018799 -0.36918605 -0.45973856 -0.070349662 -0.57746993 -10.018799 0 937600 -10.018801 -10.018801 0.121944 0.044555906 0.13600202 0.18527408 -10.018801 0 937700 -10.018801 -10.018801 0.012071894 -0.10065027 0.026249443 0.11061651 -10.018801 0 937800 -10.018802 -10.018802 -0.0164134 0.10785082 -0.019733655 -0.13735736 -10.018802 0 937900 -10.018802 -10.018802 0.0040381674 -0.02806802 0.0019786934 0.038203829 -10.018802 0 938000 -10.018802 -10.018802 -3.9722305e-05 0.0017216802 0.00022113218 -0.0020619793 -10.018802 0 938100 -10.018802 -10.018802 -4.5829656e-05 -0.00045416458 -0.00016126296 0.00047793858 -10.018802 0 938110 -10.018802 -10.018802 -0.00017753344 -0.00016144219 9.2410039e-05 -0.00046356816 -10.018802 0 Loop time of 5.33559 on 1 procs for 688 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 = -10.0187526045 -10.0188015965 -10.0188015965 Force two-norm initial, final = 0.0278062 1.38825e-06 Force max component initial, final = 0.0246618 1.21464e-06 Final line search alpha, max atom move = 1 1.21464e-06 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1674 | 5.1674 | 5.1674 | 0.0 | 96.85 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 0.21 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 0.72 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.1176 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48578 ave 48578 max 48578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48578 Ave neighs/atom = 418.776 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 : 938110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938110 -10.021342 -10.021342 -4.941293 3.6458942 -5.2986545 -13.171119 -10.021342 0 938200 -10.021438 -10.021438 -0.036308783 -0.047540741 -0.02611154 -0.035274067 -10.021438 0 938300 -10.021438 -10.021438 0.033802708 0.0063151912 0.10905226 -0.013959322 -10.021438 0 938400 -10.021438 -10.021438 -0.00012027201 -0.00025643672 -0.0013255098 0.0012211305 -10.021438 0 938463 -10.021438 -10.021438 -9.6686716e-06 1.1819028e-05 -4.0375046e-05 -4.4999684e-07 -10.021438 0 Loop time of 2.71497 on 1 procs for 353 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 = -10.021342273 -10.0214384107 -10.0214384107 Force two-norm initial, final = 0.0391783 3.98349e-07 Force max component initial, final = 0.0345057 1.0576e-07 Final line search alpha, max atom move = 0.5 5.28798e-08 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6203 | 2.6203 | 2.6203 | 0.0 | 96.51 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.54 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 0.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Other | | 0.05924 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 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 : 938463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938463 -10.024525 -10.024525 -5.9671082 4.9068615 -6.9156695 -15.892517 -10.024525 0 938500 -10.024661 -10.024661 -0.042702635 0.045520594 -0.015546597 -0.1580819 -10.024661 0 938600 -10.024666 -10.024666 0.11665716 0.14553124 0.10137619 0.10306406 -10.024666 0 938700 -10.024666 -10.024666 -0.033969199 0.0047098333 0.013876512 -0.12049394 -10.024666 0 938800 -10.024667 -10.024667 -0.036516484 -0.11013304 -0.040284441 0.040868027 -10.024667 0 938900 -10.024667 -10.024667 -0.052338052 -0.12936476 0.03963348 -0.067282873 -10.024667 0 939000 -10.024667 -10.024667 0.0088939583 0.0069038311 0.01898004 0.00079800421 -10.024667 0 939100 -10.024667 -10.024667 -0.0071610244 -0.0080551314 -0.0055356906 -0.0078922511 -10.024667 0 939200 -10.024667 -10.024667 -0.00039521759 -0.0013596491 -0.00012726641 0.00030126268 -10.024667 0 939300 -10.024667 -10.024667 -7.6964754e-06 -8.2818538e-06 -1.8024822e-05 3.2172492e-06 -10.024667 0 939400 -10.024667 -10.024667 6.5823465e-06 5.0963578e-06 -2.5110585e-06 1.716174e-05 -10.024667 0 939500 -10.024667 -10.024667 8.0677581e-08 1.1435191e-07 1.653002e-07 -3.7619372e-08 -10.024667 0 939600 -10.024667 -10.024667 2.8301987e-08 1.9305645e-08 -4.1810771e-08 1.0741109e-07 -10.024667 0 939700 -10.024667 -10.024667 4.9380508e-09 3.9131157e-09 2.9773668e-09 7.9236698e-09 -10.024667 0 939800 -10.024667 -10.024667 1.378355e-10 -5.080741e-10 2.5152295e-10 6.7005765e-10 -10.024667 0 939877 -10.024667 -10.024667 1.331103e-11 -1.6848066e-11 4.7424767e-11 9.3563911e-12 -10.024667 0 Loop time of 10.9347 on 1 procs for 1414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0245248015 -10.024667125 -10.024667125 Force two-norm initial, final = 0.0481153 1.58341e-13 Force max component initial, final = 0.0416277 1.24203e-13 Final line search alpha, max atom move = 1 1.24203e-13 Iterations, force evaluations = 1414 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 96.94 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 0.13 Comm | 0.078203 | 0.078203 | 0.078203 | 0.0 | 0.72 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.02 Other | | 0.2401 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 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 : 939877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939877 -10.028 -10.028 -6.3981283 6.2604144 -8.418609 -17.03619 -10.028 0 939900 -10.028151 -10.028151 0.45746262 1.4680036 0.051825594 -0.14744133 -10.028151 0 940000 -10.028159 -10.028159 0.1921617 -0.067080741 0.10885578 0.53471007 -10.028159 0 940100 -10.028162 -10.028162 0.14011078 0.31817906 0.20068304 -0.098529742 -10.028162 0 940200 -10.028164 -10.028164 0.1355373 0.14442747 0.39935561 -0.13717117 -10.028164 0 940300 -10.028167 -10.028167 0.13729567 -0.19043728 0.43723786 0.16508642 -10.028167 0 940400 -10.028167 -10.028167 0.020575835 0.034701577 -0.02369073 0.050716657 -10.028167 0 940500 -10.028167 -10.028167 -0.0017942139 0.0059628195 -0.010262617 -0.0010828443 -10.028167 0 940600 -10.028167 -10.028167 -0.006085789 -0.0048350735 -0.007309038 -0.0061132554 -10.028167 0 940700 -10.028167 -10.028167 5.8252006e-06 -3.2339418e-07 -5.1184694e-06 2.2917465e-05 -10.028167 0 940800 -10.028167 -10.028167 2.4308432e-06 1.2658197e-06 2.4037517e-06 3.6229583e-06 -10.028167 0 940900 -10.028167 -10.028167 1.0029228e-07 -9.1246973e-08 3.9393075e-07 -1.8069353e-09 -10.028167 0 940934 -10.028167 -10.028167 -4.8214476e-10 -7.9158056e-10 -7.0785319e-10 5.2999478e-11 -10.028167 0 Loop time of 8.22496 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 = -10.0280003166 -10.0281674557 -10.0281674557 Force two-norm initial, final = 0.0533743 5.69122e-11 Force max component initial, final = 0.0446138 1.35584e-11 Final line search alpha, max atom move = 0.5 6.7792e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.971 | 7.971 | 7.971 | 0.0 | 96.91 Neigh | 0.012641 | 0.012641 | 0.012641 | 0.0 | 0.15 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 0.72 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.02 Other | | 0.1804 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 940934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940934 -10.03127 -10.03127 -6.03453 7.6410369 -9.6888817 -16.055745 -10.03127 0 941000 -10.031415 -10.031415 -0.041310396 0.25195756 -0.2061718 -0.16971695 -10.031415 0 941100 -10.031418 -10.031418 -0.1060756 -0.10108492 -0.09642792 -0.12071397 -10.031418 0 941200 -10.031418 -10.031418 0.037342018 -0.0049434556 0.03649753 0.080471979 -10.031418 0 941300 -10.031418 -10.031418 0.016241864 0.018664547 0.017018326 0.013042719 -10.031418 0 941400 -10.031418 -10.031418 -0.0016102829 -0.0020034562 -0.0019330605 -0.00089433194 -10.031418 0 941500 -10.031418 -10.031418 0.0013281057 0.0016599754 0.0014488087 0.00087553303 -10.031418 0 941600 -10.031418 -10.031418 -0.00022345974 -0.00023197678 -0.0001841825 -0.00025421994 -10.031418 0 941645 -10.031418 -10.031418 2.5011619e-07 1.8197735e-05 2.7274419e-05 -4.4721805e-05 -10.031418 0 Loop time of 5.58913 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 = -10.0312702009 -10.0314177396 -10.0314177396 Force two-norm initial, final = 0.0538591 1.74673e-07 Force max component initial, final = 0.0420367 1.17096e-07 Final line search alpha, max atom move = 0.5 5.85482e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4139 | 5.4139 | 5.4139 | 0.0 | 96.86 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 0.19 Comm | 0.040713 | 0.040713 | 0.040713 | 0.0 | 0.73 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.1231 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941645 -10.033586 -10.033586 -4.2758097 8.9609007 -10.535792 -11.252537 -10.033586 0 941700 -10.033659 -10.033659 -0.22409705 -0.043808609 0.72556613 -1.3540487 -10.033659 0 941800 -10.033662 -10.033662 0.047614609 0.11058776 0.11367956 -0.081423491 -10.033662 0 941900 -10.033662 -10.033662 0.0030102351 0.012652514 -0.012779703 0.0091578936 -10.033662 0 942000 -10.033662 -10.033662 0.0010012231 0.001129722 0.00082247968 0.0010514677 -10.033662 0 942100 -10.033662 -10.033662 0.0011290943 0.0018107467 7.6600264e-05 0.001499936 -10.033662 0 942200 -10.033662 -10.033662 6.7360661e-07 7.4288185e-07 3.7368139e-07 9.0425659e-07 -10.033662 0 942300 -10.033662 -10.033662 1.7643702e-07 -1.5692542e-07 5.4822831e-07 1.3800817e-07 -10.033662 0 942313 -10.033662 -10.033662 -1.3104539e-08 -1.0200191e-08 -1.1350176e-08 -1.7763249e-08 -10.033662 0 Loop time of 5.16821 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 = -10.033586339 -10.0336616334 -10.0336616334 Force two-norm initial, final = 0.0471424 1.04104e-10 Force max component initial, final = 0.029455 4.64996e-11 Final line search alpha, max atom move = 1 4.64996e-11 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.006 | 5.006 | 5.006 | 0.0 | 96.86 Neigh | 0.010756 | 0.010756 | 0.010756 | 0.0 | 0.21 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 0.72 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.1131 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 942313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942313 -10.033982 -10.033982 -0.55487185 10.446384 -10.473728 -1.637271 -10.033982 0 942400 -10.033991 -10.033991 0.018715007 0.0069713086 -0.0011750551 0.050348768 -10.033991 0 942500 -10.033991 -10.033991 0.004167119 0.005145013 0.0023839673 0.0049723767 -10.033991 0 942600 -10.033991 -10.033991 0.00030526756 0.0006823529 -0.00028473246 0.00051818225 -10.033991 0 942685 -10.033991 -10.033991 2.3470771e-06 1.1784229e-05 3.2350288e-05 -3.7093286e-05 -10.033991 0 Loop time of 2.92075 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 = -10.0339820755 -10.0339909312 -10.0339909312 Force two-norm initial, final = 0.0389656 6.83499e-07 Force max component initial, final = 0.0274124 1.42779e-07 Final line search alpha, max atom move = 0.5 7.13897e-08 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8354 | 2.8354 | 2.8354 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.71 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.02 Other | | 0.06414 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 942685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942685 -10.031621 -10.031621 4.4961529 11.146756 -9.5586283 11.900331 -10.031621 0 942700 -10.031688 -10.031688 -1.311467 -3.1387632 -3.7254318 2.9297939 -10.031688 0 942800 -10.031702 -10.031702 -0.017870999 -0.0058039592 -0.013163005 -0.034646034 -10.031702 0 942900 -10.031702 -10.031702 -0.0028150222 -0.0023633726 -0.0027467683 -0.0033349258 -10.031702 0 943000 -10.031702 -10.031702 -0.0049812047 -0.0078269891 0.0070934864 -0.014210111 -10.031702 0 943100 -10.031702 -10.031702 0.0010315187 0.00035505041 0.0013754645 0.0013640412 -10.031702 0 943200 -10.031702 -10.031702 -4.1320417e-07 -4.8157535e-07 -4.6510638e-08 -7.1152652e-07 -10.031702 0 943300 -10.031702 -10.031702 -1.6367851e-10 -4.4532251e-09 1.1387813e-09 2.8234083e-09 -10.031702 0 943326 -10.031702 -10.031702 3.3417413e-11 2.5673237e-09 -1.0788758e-09 -1.3881957e-09 -10.031702 0 Loop time of 5.01192 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 = -10.031620944 -10.0317021827 -10.0317021827 Force two-norm initial, final = 0.0499947 8.16463e-12 Force max component initial, final = 0.0311456 6.71872e-12 Final line search alpha, max atom move = 1 6.71872e-12 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8582 | 4.8582 | 4.8582 | 0.0 | 96.93 Neigh | 0.0067101 | 0.0067101 | 0.0067101 | 0.0 | 0.13 Comm | 0.035863 | 0.035863 | 0.035863 | 0.0 | 0.72 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1102 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 943326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943326 -10.026326 -10.026326 10.190605 10.736595 -7.8812213 27.716441 -10.026326 0 943400 -10.0267 -10.0267 0.046833845 0.24067283 0.1170059 -0.2171772 -10.0267 0 943500 -10.026707 -10.026707 -0.013044177 0.030958533 0.03605337 -0.10614443 -10.026707 0 943600 -10.026707 -10.026707 -0.024867338 -0.062823796 -0.068730559 0.056952342 -10.026707 0 943700 -10.026707 -10.026707 -0.00040897843 -0.00063317831 -0.00019124673 -0.00040251026 -10.026707 0 943800 -10.026707 -10.026707 0.00025724527 0.00038531065 0.00023960192 0.00014682325 -10.026707 0 943866 -10.026707 -10.026707 1.2148855e-05 -5.4817591e-06 1.8137468e-05 2.3790856e-05 -10.026707 0 Loop time of 4.16468 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.026325584 -10.0267070963 -10.0267070963 Force two-norm initial, final = 0.0821899 8.02398e-08 Force max component initial, final = 0.0725498 6.2268e-08 Final line search alpha, max atom move = 1 6.2268e-08 Iterations, force evaluations = 540 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0203 | 4.0203 | 4.0203 | 0.0 | 96.53 Neigh | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.51 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.75 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.02 Other | | 0.09105 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943866 -10.018822 -10.018822 14.751754 8.9532977 -5.8031444 41.105109 -10.018822 0 943900 -10.019564 -10.019564 -3.390291 -3.1685032 -0.10495861 -6.8974111 -10.019564 0 944000 -10.01961 -10.01961 0.060542577 0.10971768 -0.11348102 0.18539108 -10.01961 0 944100 -10.019613 -10.019613 -0.2142855 -0.37685358 0.12392247 -0.38992539 -10.019613 0 944200 -10.019614 -10.019614 0.027260963 0.029956745 0.0266183 0.025207844 -10.019614 0 944300 -10.019614 -10.019614 -0.041802489 -0.053253745 -0.046304123 -0.0258496 -10.019614 0 944400 -10.019614 -10.019614 0.013272528 0.013651133 0.012286728 0.013879722 -10.019614 0 944500 -10.019614 -10.019614 -0.00044723996 -0.00026712757 -9.2273578e-05 -0.00098231874 -10.019614 0 944572 -10.019614 -10.019614 -2.881e-07 5.6555525e-06 -6.9634625e-06 4.4360996e-07 -10.019614 0 Loop time of 5.55375 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 = -10.0188221009 -10.019614063 -10.019614063 Force two-norm initial, final = 0.1139 2.42982e-07 Force max component initial, final = 0.107631 5.34413e-08 Final line search alpha, max atom move = 0.5 2.67207e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3657 | 5.3657 | 5.3657 | 0.0 | 96.61 Neigh | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.43 Comm | 0.040937 | 0.040937 | 0.040937 | 0.0 | 0.74 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.02 Other | | 0.1221 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 944572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944572 -10.010256 -10.010256 17.726233 6.6423853 -3.8057573 50.342072 -10.010256 0 944600 -10.011273 -10.011273 0.33468696 -0.20925017 0.77342644 0.43988461 -10.011273 0 944700 -10.011378 -10.011378 0.14096839 0.14808696 0.15302719 0.12179102 -10.011378 0 944800 -10.011378 -10.011378 -0.025864569 -0.02340816 -0.021930966 -0.032254582 -10.011378 0 944900 -10.011379 -10.011379 0.015968766 0.018205819 0.01845398 0.011246498 -10.011379 0 945000 -10.011379 -10.011379 -0.00068499328 0.00048898115 -0.0012411277 -0.0013028333 -10.011379 0 945100 -10.011379 -10.011379 -1.9444169e-05 -3.7300121e-05 -9.2109025e-06 -1.1821483e-05 -10.011379 0 945200 -10.011379 -10.011379 6.2071748e-08 -1.8547615e-07 -2.099458e-07 5.8163719e-07 -10.011379 0 945300 -10.011379 -10.011379 1.004409e-10 -5.4617337e-08 -7.0533658e-09 6.1972026e-08 -10.011379 0 945389 -10.011379 -10.011379 -1.3147602e-10 -3.4269422e-09 4.4410952e-09 -1.4085811e-09 -10.011379 0 Loop time of 6.34111 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 = -10.0102562923 -10.0113785349 -10.0113785349 Force two-norm initial, final = 0.136659 1.80512e-11 Force max component initial, final = 0.131878 1.16412e-11 Final line search alpha, max atom move = 1 1.16412e-11 Iterations, force evaluations = 817 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1248 | 6.1248 | 6.1248 | 0.0 | 96.59 Neigh | 0.029513 | 0.029513 | 0.029513 | 0.0 | 0.47 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 0.74 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.02 Other | | 0.1388 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 945389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945389 -10.001649 -10.001649 18.524581 3.9400775 -2.3095762 53.943243 -10.001649 0 945400 -10.00265 -10.00265 -4.3802491 -13.694787 -1.8636469 2.4176867 -10.00265 0 945500 -10.002888 -10.002888 9.3398963e-05 -0.15226155 0.46781787 -0.31527612 -10.002888 0 945600 -10.00289 -10.00289 -0.04562015 -0.022670768 -0.059953554 -0.054236129 -10.00289 0 945700 -10.00289 -10.00289 -0.0054532611 -0.042678046 0.010254603 0.01606366 -10.00289 0 945800 -10.00289 -10.00289 -0.00024187158 -0.00054705774 2.0532616e-05 -0.0001990896 -10.00289 0 945900 -10.00289 -10.00289 -1.5959615e-05 -9.2499657e-05 5.1408986e-05 -6.7881736e-06 -10.00289 0 946000 -10.00289 -10.00289 -6.256571e-08 -1.3802164e-07 6.8043208e-09 -5.647981e-08 -10.00289 0 946100 -10.00289 -10.00289 1.0164864e-10 -2.8872739e-10 -6.1926136e-10 1.2129347e-09 -10.00289 0 946200 -10.00289 -10.00289 -1.3071322e-09 -2.6418381e-10 -5.6843384e-10 -3.0887789e-09 -10.00289 0 946243 -10.00289 -10.00289 7.0834888e-10 1.0358755e-09 1.325152e-09 -2.3598091e-10 -10.00289 0 Loop time of 6.59251 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0016494859 -10.0028896416 -10.0028896416 Force two-norm initial, final = 0.145324 4.48361e-12 Force max component initial, final = 0.141394 3.47551e-12 Final line search alpha, max atom move = 1 3.47551e-12 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3648 | 6.3648 | 6.3648 | 0.0 | 96.55 Neigh | 0.032448 | 0.032448 | 0.032448 | 0.0 | 0.49 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 0.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.02 Other | | 0.1451 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 946243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946243 -9.9935597 -9.9935597 17.97987 1.7496063 -1.2766798 53.466685 -9.9935597 0 946300 -9.9947172 -9.9947172 -0.6030962 -3.8267105 0.35732595 1.6600959 -9.9947172 0 946400 -9.9947466 -9.9947466 -0.098568175 -0.09027705 -0.37636399 0.17093651 -9.9947466 0 946500 -9.994748 -9.994748 -0.10389905 0.083803623 -0.050983047 -0.34451771 -9.994748 0 946600 -9.9947488 -9.9947488 0.0013668151 -0.011239659 -0.0067304404 0.022070545 -9.9947488 0 946700 -9.994749 -9.994749 -0.00023434977 -0.0012674562 -0.0014153904 0.0019797973 -9.994749 0 946800 -9.994749 -9.994749 8.6131622e-05 -0.00058245801 -0.00067128654 0.0015121394 -9.994749 0 946867 -9.994749 -9.994749 -0.00017712194 -0.00037047422 -0.00036718662 0.00020629501 -9.994749 0 Loop time of 4.79485 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99355965328 -9.99474898475 -9.99474898475 Force two-norm initial, final = 0.143631 1.47401e-06 Force max component initial, final = 0.140232 9.72405e-07 Final line search alpha, max atom move = 1 9.72405e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6114 | 4.6114 | 4.6114 | 0.0 | 96.17 Neigh | 0.040398 | 0.040398 | 0.040398 | 0.0 | 0.84 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.1053 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946867 -9.9862749 -9.9862749 16.552727 0.080525994 -0.59975458 50.17741 -9.9862749 0 946900 -9.987214 -9.987214 0.2926776 0.88263347 0.74779915 -0.75239981 -9.987214 0 947000 -9.9873112 -9.9873112 -0.23058951 -0.83284339 -0.011061992 0.15213685 -9.9873112 0 947100 -9.9873117 -9.9873117 -0.048414859 -0.029993429 -0.14722759 0.031976444 -9.9873117 0 947200 -9.9873118 -9.9873118 -0.038265539 0.033989055 -0.10235177 -0.046433908 -9.9873118 0 947300 -9.9873119 -9.9873119 0.0020965186 0.013660239 -0.0095633161 0.002192633 -9.9873119 0 947400 -9.9873119 -9.9873119 0.0001091414 0.00063232503 -0.0031286182 0.0028237174 -9.9873119 0 947500 -9.9873119 -9.9873119 -0.00042003794 -0.0031215646 -0.0024448101 0.0043062609 -9.9873119 0 947600 -9.9873119 -9.9873119 -0.00090440862 1.7420516e-05 -0.0015062726 -0.0012243738 -9.9873119 0 947700 -9.9873119 -9.9873119 -8.8154242e-05 -0.0003445247 -2.4497524e-05 0.0001045595 -9.9873119 0 947800 -9.9873119 -9.9873119 0.00045104013 0.00068594889 0.00022619011 0.00044098139 -9.9873119 0 947900 -9.9873119 -9.9873119 3.0345417e-08 -4.3369329e-07 6.7658844e-07 -1.518589e-07 -9.9873119 0 947924 -9.9873119 -9.9873119 1.0616112e-10 -1.2003375e-09 -6.2928774e-09 7.8116983e-09 -9.9873119 0 Loop time of 8.11664 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 = -9.9862748682 -9.98731188297 -9.98731188297 Force two-norm initial, final = 0.134678 4.69291e-10 Force max component initial, final = 0.131688 9.88097e-11 Final line search alpha, max atom move = 0.5 4.94048e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8506 | 7.8506 | 7.8506 | 0.0 | 96.72 Neigh | 0.026854 | 0.026854 | 0.026854 | 0.0 | 0.33 Comm | 0.059306 | 0.059306 | 0.059306 | 0.0 | 0.73 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.02 Other | | 0.1783 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 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 : 947924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947924 -9.9799012 -9.9799012 14.687984 -0.97212394 -0.24965061 45.285726 -9.9799012 0 948000 -9.9807311 -9.9807311 -0.62103833 2.0986833 -0.73482164 -3.2269767 -9.9807311 0 948100 -9.98074 -9.98074 -0.096144375 -0.3431904 0.19288722 -0.13812995 -9.98074 0 948200 -9.9807411 -9.9807411 -0.14620181 0.08056445 -0.13547331 -0.38369658 -9.9807411 0 948300 -9.980742 -9.980742 0.28443909 0.24669321 0.63938391 -0.032759833 -9.980742 0 948400 -9.9807423 -9.9807423 0.002153261 0.011653559 -0.0076313026 0.0024375269 -9.9807423 0 948500 -9.9807424 -9.9807424 0.00030718957 -0.0010923209 -8.4494056e-05 0.0020983837 -9.9807424 0 948600 -9.9807424 -9.9807424 -0.00015904102 -0.00070164174 -6.8658797e-06 0.00023138455 -9.9807424 0 948630 -9.9807424 -9.9807424 -1.4388048e-07 -3.7085693e-06 6.4971679e-06 -3.22024e-06 -9.9807424 0 Loop time of 5.46968 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 = -9.97990116114 -9.98074236526 -9.98074236526 Force two-norm initial, final = 0.12156 4.83492e-07 Force max component initial, final = 0.118923 1.20009e-07 Final line search alpha, max atom move = 0.5 6.00047e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2834 | 5.2834 | 5.2834 | 0.0 | 96.59 Neigh | 0.023958 | 0.023958 | 0.023958 | 0.0 | 0.44 Comm | 0.040785 | 0.040785 | 0.040785 | 0.0 | 0.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.1206 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 948630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948630 -9.9812398 -9.9812398 -1.0003806 -0.23549368 0.36669794 -3.1323461 -9.9812398 0 948700 -9.9812444 -9.9812444 0.027320595 0.009347428 0.084473126 -0.011858769 -9.9812444 0 948800 -9.9812444 -9.9812444 0.0023255728 -0.011561691 0.0088103339 0.0097280753 -9.9812444 0 948900 -9.9812444 -9.9812444 0.0026258105 0.00081516665 0.0037179934 0.0033442713 -9.9812444 0 949000 -9.9812444 -9.9812444 -0.00096523567 -7.10928e-05 -0.0025978718 -0.00022674246 -9.9812444 0 949100 -9.9812444 -9.9812444 -5.4395828e-07 5.3583056e-06 -6.3748327e-06 -6.1534773e-07 -9.9812444 0 949200 -9.9812444 -9.9812444 -1.9308497e-05 6.3663596e-06 -4.6626961e-05 -1.766489e-05 -9.9812444 0 949221 -9.9812444 -9.9812444 9.9141106e-06 9.5010423e-06 2.628719e-06 1.7612571e-05 -9.9812444 0 Loop time of 4.56736 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98123976085 -9.98124444627 -9.98124444627 Force two-norm initial, final = 0.0084838 5.34355e-08 Force max component initial, final = 0.00823042 4.62781e-08 Final line search alpha, max atom move = 1 4.62781e-08 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.431 | 4.431 | 4.431 | 0.0 | 97.02 Neigh | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.04 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 0.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.02 Other | | 0.101 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 949221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949221 -9.9749303 -9.9749303 12.674278 -1.6208182 0.032851862 39.610801 -9.9749303 0 949300 -9.9755704 -9.9755704 0.053605205 1.0058292 -0.8711349 0.026121306 -9.9755704 0 949400 -9.9755768 -9.9755768 -0.017733244 0.056319932 -0.097982032 -0.011537632 -9.9755768 0 949500 -9.975577 -9.975577 -0.0022402646 -0.15648237 0.033914648 0.11584693 -9.975577 0 949600 -9.9755771 -9.9755771 -0.029762995 -0.041739241 -0.019027664 -0.028522081 -9.9755771 0 949700 -9.9755771 -9.9755771 -0.0001395626 -9.310272e-05 -0.00036566852 4.0083446e-05 -9.9755771 0 949800 -9.9755771 -9.9755771 -1.8631276e-07 4.6083883e-07 -2.1150849e-06 1.0953078e-06 -9.9755771 0 949900 -9.9755771 -9.9755771 1.8049059e-07 2.0065477e-07 6.4136986e-08 2.7668001e-07 -9.9755771 0 949931 -9.9755771 -9.9755771 1.3568128e-10 9.5445672e-09 -1.9199311e-08 1.0061788e-08 -9.9755771 0 Loop time of 5.50786 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97493029672 -9.9755770998 -9.9755770998 Force two-norm initial, final = 0.106383 7.47864e-11 Force max component initial, final = 0.104075 5.04679e-11 Final line search alpha, max atom move = 0.5 2.52339e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3133 | 5.3133 | 5.3133 | 0.0 | 96.47 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 0.56 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 0.75 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01 Other | | 0.1209 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 949931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949931 -9.9703148 -9.9703148 10.695545 -1.8715305 0.12999637 33.82817 -9.9703148 0 950000 -9.9707832 -9.9707832 0.16340124 0.25518032 0.084988951 0.15003445 -9.9707832 0 950100 -9.9707886 -9.9707886 -0.11597725 -0.18190104 -0.1092939 -0.0567368 -9.9707886 0 950200 -9.9707898 -9.9707898 -0.014042334 -0.021756917 -0.085865661 0.065495577 -9.9707898 0 950300 -9.97079 -9.97079 0.01148376 0.007342595 0.032314282 -0.0052055983 -9.97079 0 950400 -9.9707901 -9.9707901 0.0020743905 -0.0056196708 -0.0011134478 0.01295629 -9.9707901 0 950500 -9.9707901 -9.9707901 -0.011699825 -0.0069024855 -0.0087414436 -0.019455547 -9.9707901 0 950600 -9.9707901 -9.9707901 0.00076126544 0.00066494884 0.0010213909 0.00059745654 -9.9707901 0 950637 -9.9707901 -9.9707901 -1.6983028e-08 1.9869113e-07 -2.9039362e-07 4.0753402e-08 -9.9707901 0 Loop time of 5.4225 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 = -9.97031480093 -9.9707900591 -9.9707900591 Force two-norm initial, final = 0.0909117 4.1014e-08 Force max component initial, final = 0.0889268 7.84373e-09 Final line search alpha, max atom move = 0.5 3.92186e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.234 | 5.234 | 5.234 | 0.0 | 96.52 Neigh | 0.028195 | 0.028195 | 0.028195 | 0.0 | 0.52 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 0.74 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.1191 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 Neighbor list builds = 25 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 : 950637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950637 -9.9665189 -9.9665189 8.8123432 -1.8459247 0.23491252 28.048042 -9.9665189 0 950700 -9.966838 -9.966838 0.61794525 0.29313003 0.75759243 0.8031133 -9.966838 0 950800 -9.9668424 -9.9668424 0.10786551 0.12193997 0.22040612 -0.018749559 -9.9668424 0 950900 -9.9668441 -9.9668441 0.25121356 0.31028123 0.23157573 0.21178371 -9.9668441 0 951000 -9.9668469 -9.9668469 0.35793851 0.40975578 0.51776725 0.14629249 -9.9668469 0 951100 -9.9668491 -9.9668491 -0.002483008 -0.0021104072 -0.001192504 -0.0041461126 -9.9668491 0 951200 -9.9668491 -9.9668491 -0.0019252171 0.0010677933 0.0022082383 -0.0090516828 -9.9668491 0 951300 -9.9668491 -9.9668491 8.6355072e-05 8.7304033e-05 0.00019143747 -1.9676285e-05 -9.9668491 0 951322 -9.9668491 -9.9668491 -0.00013988807 -0.00089113633 -0.00037597715 0.00084744927 -9.9668491 0 Loop time of 5.29232 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 = -9.96651887309 -9.96684906352 -9.96684906352 Force two-norm initial, final = 0.0754259 3.40191e-06 Force max component initial, final = 0.073765 2.34462e-06 Final line search alpha, max atom move = 1 2.34462e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1225 | 5.1225 | 5.1225 | 0.0 | 96.79 Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.24 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.73 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.02 Other | | 0.1174 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 951322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951322 -9.9634992 -9.9634992 6.8922108 -1.8172982 0.14549456 22.348436 -9.9634992 0 951400 -9.9637109 -9.9637109 0.082360957 0.063885617 0.12918314 0.05401411 -9.9637109 0 951500 -9.9637115 -9.9637115 0.072026931 0.11167694 0.080976061 0.023427795 -9.9637115 0 951600 -9.9637117 -9.9637117 0.078751335 0.12572804 0.094743688 0.015782276 -9.9637117 0 951700 -9.9637122 -9.9637122 0.010922398 0.014868755 0.01289375 0.0050046887 -9.9637122 0 951800 -9.9637123 -9.9637123 -0.0051718675 -0.0056429712 -0.0040889813 -0.0057836499 -9.9637123 0 951900 -9.9637123 -9.9637123 0.00032835929 0.000281198 0.00016731986 0.00053656002 -9.9637123 0 952000 -9.9637123 -9.9637123 -9.7439608e-07 1.0402642e-07 5.6126963e-08 -3.0833416e-06 -9.9637123 0 952028 -9.9637123 -9.9637123 -9.2960978e-10 8.6617044e-09 -1.4469905e-09 -1.0003543e-08 -9.9637123 0 Loop time of 5.46482 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 = -9.96349916786 -9.96371226414 -9.96371226414 Force two-norm initial, final = 0.0601679 1.80267e-09 Force max component initial, final = 0.0587976 3.10323e-10 Final line search alpha, max atom move = 0.5 1.55161e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2811 | 5.2811 | 5.2811 | 0.0 | 96.64 Neigh | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.39 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 0.74 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.1206 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 952028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952028 -9.9612143 -9.9612143 5.2001239 -1.4307776 0.12963942 16.90151 -9.9612143 0 952100 -9.9613363 -9.9613363 -0.0043605466 -0.76412871 0.81234312 -0.06129605 -9.9613363 0 952200 -9.9613371 -9.9613371 0.065749158 0.0073749067 0.12056666 0.069305912 -9.9613371 0 952300 -9.9613376 -9.9613376 -0.0068711942 0.032726679 -0.046216431 -0.0071238303 -9.9613376 0 952400 -9.9613378 -9.9613378 -0.027898094 -0.018198086 -0.017238226 -0.048257971 -9.9613378 0 952500 -9.9613378 -9.9613378 -0.0034745204 0.0035651957 -0.0089130293 -0.0050757276 -9.9613378 0 952600 -9.9613378 -9.9613378 -0.00024741051 0.0026126815 -0.0054252748 0.0020703618 -9.9613378 0 952700 -9.9613378 -9.9613378 0.0007691316 0.00036949286 -0.0019806106 0.0039185125 -9.9613378 0 952800 -9.9613378 -9.9613378 0.0002728198 0.00057360171 0.00092648435 -0.00068162666 -9.9613378 0 952900 -9.9613378 -9.9613378 -0.00061088212 -0.00053459141 -0.0006589856 -0.00063906936 -9.9613378 0 953000 -9.9613378 -9.9613378 0.00021317303 -0.0002611258 -0.00022912368 0.0011297686 -9.9613378 0 953057 -9.9613378 -9.9613378 0.00017059322 0.00038992815 0.00030642009 -0.00018456858 -9.9613378 0 Loop time of 7.92212 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96121426807 -9.96133777262 -9.96133777262 Force two-norm initial, final = 0.0455176 1.44351e-06 Force max component initial, final = 0.0444808 1.02646e-06 Final line search alpha, max atom move = 1 1.02646e-06 Iterations, force evaluations = 1029 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6702 | 7.6702 | 7.6702 | 0.0 | 96.82 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.22 Comm | 0.057909 | 0.057909 | 0.057909 | 0.0 | 0.73 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.02 Other | | 0.1753 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 953057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953057 -9.9596306 -9.9596306 3.6649352 -0.87953881 0.15537547 11.718969 -9.9596306 0 953100 -9.9596876 -9.9596876 -1.0019956 -0.79847477 -2.2772765 0.069764551 -9.9596876 0 953200 -9.9596907 -9.9596907 -0.015554388 -0.013809068 -0.018645615 -0.014208481 -9.9596907 0 953300 -9.9596907 -9.9596907 -0.006353343 -0.0014375301 -0.0052615714 -0.012360928 -9.9596907 0 953400 -9.9596907 -9.9596907 -0.00027379331 0.00042625716 -3.8431979e-05 -0.0012092051 -9.9596907 0 953412 -9.9596907 -9.9596907 1.4682134e-08 -1.6874705e-06 1.0697858e-06 6.6173109e-07 -9.9596907 0 Loop time of 2.73791 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 = -9.9596306129 -9.95969074959 -9.95969074959 Force two-norm initial, final = 0.0315371 3.43043e-07 Force max component initial, final = 0.0308489 7.29463e-08 Final line search alpha, max atom move = 0.5 3.64732e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6478 | 2.6478 | 2.6478 | 0.0 | 96.71 Neigh | 0.0086198 | 0.0086198 | 0.0086198 | 0.0 | 0.31 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 0.74 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.02 Other | | 0.06063 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 953412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953412 -9.9587264 -9.9587264 2.0441414 -0.52245647 0.05456306 6.6003176 -9.9587264 0 953500 -9.958746 -9.958746 -0.013226935 -0.070378044 0.030267873 0.00042936679 -9.958746 0 953600 -9.9587461 -9.9587461 -0.0029255206 -0.0087059898 0.0039747837 -0.0040453558 -9.9587461 0 953700 -9.9587461 -9.9587461 -1.1204804e-05 -0.00033022917 0.00014699998 0.00014961478 -9.9587461 0 953800 -9.9587461 -9.9587461 -8.609736e-05 -0.00010083541 -7.933835e-05 -7.8118321e-05 -9.9587461 0 953887 -9.9587461 -9.9587461 7.6549153e-06 1.0407626e-05 1.0410805e-05 2.1463152e-06 -9.9587461 0 Loop time of 3.66138 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 = -9.95872637213 -9.95874605922 -9.95874605922 Force two-norm initial, final = 0.0177732 3.91994e-08 Force max component initial, final = 0.0173776 2.74124e-08 Final line search alpha, max atom move = 1 2.74124e-08 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5473 | 3.5473 | 3.5473 | 0.0 | 96.88 Neigh | 0.0063331 | 0.0063331 | 0.0063331 | 0.0 | 0.17 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.72 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.01 Other | | 0.08075 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 953887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953887 -9.9584902 -9.9584902 0.48267408 -0.22050669 -0.072896994 1.7414259 -9.9584902 0 953900 -9.9584914 -9.9584914 0.047465208 -0.13237129 0.24840371 0.026363205 -9.9584914 0 954000 -9.9584916 -9.9584916 0.00044111805 -0.010251242 0.0092650443 0.0023095524 -9.9584916 0 954100 -9.9584916 -9.9584916 -0.000195065 -0.0005568456 -0.00015046376 0.00012211435 -9.9584916 0 954200 -9.9584916 -9.9584916 0.00021023012 0.00023802018 0.00010477827 0.00028789192 -9.9584916 0 954300 -9.9584916 -9.9584916 -1.3463134e-05 -1.1159079e-05 -4.0290856e-05 1.1060532e-05 -9.9584916 0 954362 -9.9584916 -9.9584916 2.440454e-06 1.6184912e-07 8.204708e-06 -1.0451952e-06 -9.9584916 0 Loop time of 3.61827 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95849019261 -9.95849160081 -9.95849160081 Force two-norm initial, final = 0.00471685 2.23812e-08 Force max component initial, final = 0.00458534 2.16043e-08 Final line search alpha, max atom move = 1 2.16043e-08 Iterations, force evaluations = 475 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5115 | 3.5115 | 3.5115 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.71 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.02 Other | | 0.08024 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 954362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954362 -9.9589185 -9.9589185 -0.96950334 0.1961924 -0.11195936 -2.9927431 -9.9589185 0 954400 -9.9589222 -9.9589222 -0.022236159 0.034134524 -0.016369517 -0.084473483 -9.9589222 0 954500 -9.9589225 -9.9589225 -0.0073285628 -0.087634408 -0.0054865437 0.071135263 -9.9589225 0 954600 -9.9589225 -9.9589225 -0.003454018 0.013373484 0.0031179417 -0.02685348 -9.9589225 0 954700 -9.9589225 -9.9589225 -0.0020515874 -0.00017802433 -0.016750478 0.01077374 -9.9589225 0 954800 -9.9589226 -9.9589226 -0.00012254535 -8.0385817e-05 -0.00010936521 -0.00017788502 -9.9589226 0 954814 -9.9589226 -9.9589226 2.5580796e-05 -1.0695569e-05 6.3218951e-05 2.4219007e-05 -9.9589226 0 Loop time of 3.47563 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95891848857 -9.95892255516 -9.95892255516 Force two-norm initial, final = 0.00804989 4.55123e-07 Force max component initial, final = 0.00788036 1.66459e-07 Final line search alpha, max atom move = 0.5 8.32293e-08 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3712 | 3.3712 | 3.3712 | 0.0 | 96.99 Neigh | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.07 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 0.72 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.02 Other | | 0.07637 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 954814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954814 -9.960011 -9.960011 -2.1942209 0.83805688 -0.015612394 -7.4051073 -9.960011 0 954900 -9.9600357 -9.9600357 -0.15177092 -0.25621563 -0.61442917 0.41533203 -9.9600357 0 955000 -9.9600373 -9.9600373 0.054194064 0.015903918 0.030985216 0.11569306 -9.9600373 0 955100 -9.9600374 -9.9600374 0.0025512738 -0.010708759 0.010752589 0.0076099912 -9.9600374 0 955200 -9.9600374 -9.9600374 0.011707872 0.011343816 0.028788405 -0.0050086054 -9.9600374 0 955300 -9.9600374 -9.9600374 -0.0075790244 -0.0070692515 -0.011233124 -0.0044346979 -9.9600374 0 955400 -9.9600374 -9.9600374 1.1443499e-05 -1.9694276e-06 1.0138786e-05 2.6161138e-05 -9.9600374 0 955500 -9.9600374 -9.9600374 2.3804549e-05 7.0198254e-05 5.6033998e-05 -5.4818605e-05 -9.9600374 0 955520 -9.9600374 -9.9600374 -1.0961864e-09 4.6751983e-09 -1.012736e-08 2.1636026e-09 -9.9600374 0 Loop time of 5.4019 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 = -9.96001095469 -9.96003738972 -9.96003738972 Force two-norm initial, final = 0.0200085 6.90264e-09 Force max component initial, final = 0.0194979 1.54383e-09 Final line search alpha, max atom move = 0.5 7.71916e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2358 | 5.2358 | 5.2358 | 0.0 | 96.93 Neigh | 0.00684 | 0.00684 | 0.00684 | 0.0 | 0.13 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 0.73 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.1189 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955520 -9.9617877 -9.9617877 -3.7291567 0.95759428 -0.087334779 -12.05773 -9.9617877 0 955600 -9.9618576 -9.9618576 0.02036274 0.091398025 0.20072614 -0.23103594 -9.9618576 0 955700 -9.9618579 -9.9618579 -0.001354391 -0.0019524376 0.06243664 -0.064547375 -9.9618579 0 955800 -9.9618579 -9.9618579 0.0006841393 0.0027990557 -0.0019686615 0.0012220236 -9.9618579 0 955900 -9.9618579 -9.9618579 0.00033305116 -0.00011619723 0.0008179326 0.0002974181 -9.9618579 0 956000 -9.9618579 -9.9618579 4.7722152e-05 3.5508773e-05 5.9888e-05 4.7769682e-05 -9.9618579 0 956100 -9.9618579 -9.9618579 1.4584855e-07 3.9023516e-07 -1.3098814e-07 1.7829862e-07 -9.9618579 0 956200 -9.9618579 -9.9618579 -7.7886192e-09 -8.7693656e-08 1.3354455e-08 5.0973343e-08 -9.9618579 0 956239 -9.9618579 -9.9618579 1.4645467e-10 5.7599076e-10 -6.3507816e-10 4.9845142e-10 -9.9618579 0 Loop time of 5.50448 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96178767138 -9.96185787635 -9.96185787635 Force two-norm initial, final = 0.0324617 1.16204e-11 Force max component initial, final = 0.0317449 2.77659e-12 Final line search alpha, max atom move = 0.5 1.38829e-12 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3308 | 5.3308 | 5.3308 | 0.0 | 96.84 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.20 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956239 -9.9642799 -9.9642799 -5.1690433 1.2322165 -0.1726235 -16.566723 -9.9642799 0 956300 -9.9644099 -9.9644099 -0.17231817 -0.36982289 -0.51037761 0.36324598 -9.9644099 0 956400 -9.9644117 -9.9644117 0.0083448577 -0.17118929 0.19362232 0.0026015443 -9.9644117 0 956500 -9.9644124 -9.9644124 0.14545235 0.17561082 0.25901583 0.0017304213 -9.9644124 0 956600 -9.9644136 -9.9644136 -0.64266198 -0.23245274 -0.93482633 -0.76070688 -9.9644136 0 956700 -9.9644142 -9.9644142 -0.024374288 -0.030561676 -0.01563396 -0.026927228 -9.9644142 0 956800 -9.9644142 -9.9644142 -0.010940186 -0.023189928 -0.0089662336 -0.00066439666 -9.9644142 0 956900 -9.9644142 -9.9644142 -0.01194619 -0.0025306849 -0.01643959 -0.016868295 -9.9644142 0 957000 -9.9644143 -9.9644143 -0.0010177937 0.010634372 -0.0086362184 -0.0050515349 -9.9644143 0 957100 -9.9644143 -9.9644143 0.0015636606 0.0035089028 0.00051761315 0.00066446596 -9.9644143 0 957200 -9.9644143 -9.9644143 0.0011010541 0.00076413712 0.0015961828 0.00094284233 -9.9644143 0 957300 -9.9644143 -9.9644143 3.2702675e-06 -0.00015953725 -2.2619687e-05 0.00019196774 -9.9644143 0 957304 -9.9644143 -9.9644143 -3.03822e-06 -1.2122139e-06 -6.7337084e-06 -1.1687377e-06 -9.9644143 0 Loop time of 8.22904 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96427986631 -9.96441426049 -9.96441426049 Force two-norm initial, final = 0.0445801 1.53022e-07 Force max component initial, final = 0.0436078 3.16862e-08 Final line search alpha, max atom move = 0.5 1.58431e-08 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9803 | 7.9803 | 7.9803 | 0.0 | 96.98 Neigh | 0.0064523 | 0.0064523 | 0.0064523 | 0.0 | 0.08 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 0.72 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.02 Other | | 0.1818 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 957304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957304 -9.96752 -9.96752 -6.5176826 1.4994507 -0.086259514 -20.966239 -9.96752 0 957400 -9.9677397 -9.9677397 0.026133706 0.018348792 0.076448537 -0.01639621 -9.9677397 0 957500 -9.9677399 -9.9677399 -0.0081332771 -0.0063551891 -0.0048324329 -0.013212209 -9.9677399 0 957600 -9.9677399 -9.9677399 0.0022943756 0.0025672816 0.0031333482 0.001182497 -9.9677399 0 957700 -9.9677399 -9.9677399 0.0018887642 -0.00056325846 0.00516052 0.0010690311 -9.9677399 0 957800 -9.9677399 -9.9677399 3.8742631e-05 4.9586451e-05 3.8544169e-05 2.8097273e-05 -9.9677399 0 957822 -9.9677399 -9.9677399 0.0001277205 6.6642846e-05 0.00013179015 0.00018472851 -9.9677399 0 Loop time of 3.97962 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96752002921 -9.96773993046 -9.96773993046 Force two-norm initial, final = 0.0564042 6.24226e-07 Force max component initial, final = 0.0551742 4.86125e-07 Final line search alpha, max atom move = 1 4.86125e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.848 | 3.848 | 3.848 | 0.0 | 96.69 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 0.34 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 0.74 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.02 Other | | 0.08799 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 957822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957822 -9.9715531 -9.9715531 -7.9759457 1.5883162 -0.23140443 -25.284749 -9.9715531 0 957900 -9.9718691 -9.9718691 -0.27395484 -0.69327492 -0.1070924 -0.021497207 -9.9718691 0 958000 -9.9718805 -9.9718805 0.029967874 -0.050986133 0.10115103 0.03973873 -9.9718805 0 958100 -9.9718806 -9.9718806 0.016138923 -0.0015725392 0.042035067 0.0079542406 -9.9718806 0 958200 -9.9718806 -9.9718806 0.00048921401 0.00029657499 0.00027325022 0.00089781683 -9.9718806 0 958300 -9.9718806 -9.9718806 -0.00097542899 -0.0015452571 -0.0012083795 -0.00017265033 -9.9718806 0 958400 -9.9718806 -9.9718806 4.8849077e-06 1.6556161e-06 -1.7948476e-06 1.4793955e-05 -9.9718806 0 958500 -9.9718806 -9.9718806 1.368006e-05 2.2708062e-05 1.9378052e-05 -1.0459351e-06 -9.9718806 0 958538 -9.9718806 -9.9718806 6.8216085e-10 3.3574394e-08 -2.6929171e-08 -4.598741e-09 -9.9718806 0 Loop time of 5.50743 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 = -9.9715530538 -9.97188061322 -9.97188061322 Force two-norm initial, final = 0.0679884 1.69629e-09 Force max component initial, final = 0.0665171 4.01419e-10 Final line search alpha, max atom move = 0.5 2.0071e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3284 | 5.3284 | 5.3284 | 0.0 | 96.75 Neigh | 0.016199 | 0.016199 | 0.016199 | 0.0 | 0.29 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 0.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.1215 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 958538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958538 -9.9764221 -9.9764221 -9.4705318 1.438143 -0.2561918 -29.593547 -9.9764221 0 958600 -9.9768678 -9.9768678 0.049632516 0.46835342 -0.55756904 0.23811317 -9.9768678 0 958700 -9.9768757 -9.9768757 0.047475064 0.16935922 -0.24822771 0.22129368 -9.9768757 0 958800 -9.9768774 -9.9768774 -0.15490982 -0.032180051 -0.27180287 -0.16074654 -9.9768774 0 958900 -9.976879 -9.976879 0.025341223 -0.21760718 0.59070719 -0.29707635 -9.976879 0 959000 -9.9768798 -9.9768798 0.028305467 -0.0089031362 0.02339961 0.070419927 -9.9768798 0 959100 -9.9768798 -9.9768798 0.0010808193 0.0023670988 0.0018995274 -0.0010241681 -9.9768798 0 959200 -9.9768798 -9.9768798 4.9467312e-05 4.9584844e-05 6.3938658e-05 3.4878433e-05 -9.9768798 0 959244 -9.9768798 -9.9768798 -2.9770482e-08 -6.6099251e-06 6.8112273e-06 -2.9061368e-07 -9.9768798 0 Loop time of 5.49281 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 = -9.97642211226 -9.97687984763 -9.97687984763 Force two-norm initial, final = 0.0795049 1.20617e-07 Force max component initial, final = 0.0778215 2.5663e-08 Final line search alpha, max atom move = 0.5 1.28315e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3159 | 5.3159 | 5.3159 | 0.0 | 96.78 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.28 Comm | 0.040005 | 0.040005 | 0.040005 | 0.0 | 0.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 959244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959244 -9.9821606 -9.9821606 -10.814969 1.1530943 -0.030025375 -33.567977 -9.9821606 0 959300 -9.9827512 -9.9827512 -0.13813363 -0.07648632 -0.19189864 -0.14601592 -9.9827512 0 959400 -9.9827644 -9.9827644 0.016845305 0.039150615 0.0025360778 0.0088492226 -9.9827644 0 959500 -9.9827646 -9.9827646 0.0055993395 0.0014999955 0.017183246 -0.0018852231 -9.9827646 0 959600 -9.9827646 -9.9827646 0.0024282285 0.0024663943 0.0024012705 0.0024170207 -9.9827646 0 959700 -9.9827646 -9.9827646 -7.7485845e-05 -5.228868e-05 0.00057757225 -0.0007577411 -9.9827646 0 959800 -9.9827646 -9.9827646 6.9806443e-07 -9.2427946e-07 -7.6332838e-07 3.7818011e-06 -9.9827646 0 959900 -9.9827646 -9.9827646 -8.643396e-09 2.6989974e-08 -4.5913828e-10 -5.2461024e-08 -9.9827646 0 959950 -9.9827646 -9.9827646 2.6069459e-10 -2.9590885e-10 1.1495562e-09 -7.1563621e-11 -9.9827646 0 Loop time of 5.43953 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 = -9.9821606108 -9.98276456757 -9.98276456757 Force two-norm initial, final = 0.0901323 5.64849e-11 Force max component initial, final = 0.0882321 1.04033e-11 Final line search alpha, max atom move = 0.5 5.20166e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2553 | 5.2553 | 5.2553 | 0.0 | 96.61 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 0.43 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.02 Other | | 0.1197 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 959950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959950 -9.9887689 -9.9887689 -12.144404 0.58820966 0.15182299 -37.173245 -9.9887689 0 960000 -9.9894921 -9.9894921 -1.7686576 -4.6987225 2.1640303 -2.7712806 -9.9894921 0 960100 -9.9895256 -9.9895256 0.45901967 0.11918078 0.64230781 0.61557043 -9.9895256 0 960200 -9.9895269 -9.9895269 -0.10177704 0.0585981 -0.41053973 0.04661051 -9.9895269 0 960300 -9.9895278 -9.9895278 -0.032390762 0.11096856 -0.074835472 -0.13330538 -9.9895278 0 960400 -9.9895281 -9.9895281 0.0050577091 0.0016533731 0.0024318965 0.011087858 -9.9895281 0 960500 -9.9895281 -9.9895281 0.0029085751 0.002175275 0.0032736243 0.0032768259 -9.9895281 0 960600 -9.9895281 -9.9895281 0.00093482852 0.0012302685 0.0011877279 0.00038648911 -9.9895281 0 960700 -9.9895281 -9.9895281 -6.0195661e-06 -1.2768268e-05 -5.5519828e-06 2.6155234e-07 -9.9895281 0 960800 -9.9895281 -9.9895281 2.0028327e-07 1.0456669e-07 9.056777e-07 -4.0939459e-07 -9.9895281 0 960899 -9.9895281 -9.9895281 -2.6454977e-07 -8.2454945e-08 -1.0575644e-06 3.4637003e-07 -9.9895281 0 Loop time of 7.36014 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 = -9.98876889168 -9.98952810964 -9.98952810964 Force two-norm initial, final = 0.0997717 3.1866e-09 Force max component initial, final = 0.0976572 2.77688e-09 Final line search alpha, max atom move = 1 2.77688e-09 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1061 | 7.1061 | 7.1061 | 0.0 | 96.55 Neigh | 0.035691 | 0.035691 | 0.035691 | 0.0 | 0.48 Comm | 0.054659 | 0.054659 | 0.054659 | 0.0 | 0.74 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.1623 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 960899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960899 -9.9961931 -9.9961931 -13.424191 -0.43389847 0.42279549 -40.26147 -9.9961931 0 960900 -9.996229 -9.996229 5.5698915 8.6390969 8.7273014 -0.6567239 -9.996229 0 961000 -9.9970831 -9.9970831 -0.8922027 -2.2273721 -1.0542455 0.60500946 -9.9970831 0 961100 -9.9970893 -9.9970893 0.18777422 0.76690231 -0.05774588 -0.14583378 -9.9970893 0 961200 -9.9970928 -9.9970928 0.13434497 0.67979 -0.23916092 -0.037594164 -9.9970928 0 961300 -9.9970989 -9.9970989 -0.0068908535 -0.0090276383 0.021413636 -0.033058559 -9.9970989 0 961400 -9.997099 -9.997099 0.0093267118 0.013866439 -0.0027402943 0.016853991 -9.997099 0 961500 -9.997099 -9.997099 0.0053816007 0.0075016234 0.0035508497 0.0050923292 -9.997099 0 961600 -9.997099 -9.997099 0.0020343154 0.0035650729 0.00039666093 0.0021412123 -9.997099 0 961700 -9.997099 -9.997099 -3.7183498e-05 -8.5585839e-05 -0.00012299041 9.7025753e-05 -9.997099 0 961800 -9.997099 -9.997099 -3.7923339e-05 -4.7116321e-05 -2.2002382e-05 -4.4651313e-05 -9.997099 0 961900 -9.997099 -9.997099 -7.3043359e-08 2.6430348e-07 1.1983861e-06 -1.6818197e-06 -9.997099 0 961956 -9.997099 -9.997099 1.2165341e-09 7.8970898e-10 1.8772852e-09 9.8260805e-10 -9.997099 0 Loop time of 8.23271 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 = -9.99619306677 -9.99709899762 -9.99709899762 Force two-norm initial, final = 0.108041 1.07698e-10 Force max component initial, final = 0.105709 2.76869e-11 Final line search alpha, max atom move = 0.5 1.38435e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9712 | 7.9712 | 7.9712 | 0.0 | 96.82 Neigh | 0.018785 | 0.018785 | 0.018785 | 0.0 | 0.23 Comm | 0.0597 | 0.0597 | 0.0597 | 0.0 | 0.73 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.02 Other | | 0.1815 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 961956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961956 -10.004251 -10.004251 -14.070587 -1.6031236 1.0340597 -41.642696 -10.004251 0 962000 -10.005204 -10.005204 -0.24012035 -0.083188668 -0.18561477 -0.45155761 -10.005204 0 962100 -10.005249 -10.005249 -0.040624193 -0.081302904 -0.068816646 0.028246969 -10.005249 0 962200 -10.00525 -10.00525 -0.034264406 -0.058247704 0.048332631 -0.092878146 -10.00525 0 962300 -10.00525 -10.00525 -0.0059430469 0.010931394 -0.017005018 -0.011755517 -10.00525 0 962400 -10.00525 -10.00525 0.011977825 -0.0099750535 0.009381358 0.036527169 -10.00525 0 962500 -10.00525 -10.00525 0.00031012823 0.00087979936 0.00036678617 -0.00031620085 -10.00525 0 962600 -10.00525 -10.00525 -4.4253427e-05 -5.1078771e-05 -3.1611809e-05 -5.0069701e-05 -10.00525 0 962672 -10.00525 -10.00525 1.6584492e-06 9.5271082e-07 5.668073e-07 3.4558296e-06 -10.00525 0 Loop time of 5.48995 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 = -10.0042509253 -10.0052499938 -10.0052499938 Force two-norm initial, final = 0.111884 1.32528e-08 Force max component initial, final = 0.109268 9.06857e-09 Final line search alpha, max atom move = 0.5 4.53428e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2984 | 5.2984 | 5.2984 | 0.0 | 96.51 Neigh | 0.028273 | 0.028273 | 0.028273 | 0.0 | 0.51 Comm | 0.040971 | 0.040971 | 0.040971 | 0.0 | 0.75 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.02 Other | | 0.1213 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 962672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962672 -10.012549 -10.012549 -14.235121 -3.4015384 1.8660989 -41.169924 -10.012549 0 962700 -10.013419 -10.013419 -2.9724498 -4.7489582 -5.6206744 1.4522832 -10.013419 0 962800 -10.013543 -10.013543 -0.61461888 0.7233254 -1.9156112 -0.65157078 -10.013543 0 962900 -10.013546 -10.013546 -0.033675016 -0.11276292 -0.007223371 0.018961245 -10.013546 0 963000 -10.013546 -10.013546 0.046855349 0.090095903 0.024172677 0.026297468 -10.013546 0 963100 -10.013546 -10.013546 -0.041535173 -0.071472489 -0.10216676 0.049033735 -10.013546 0 963200 -10.013546 -10.013546 -0.002000505 -5.4862994e-05 -0.0046230614 -0.0013235907 -10.013546 0 963300 -10.013546 -10.013546 -7.268911e-05 -9.8658696e-05 3.0661698e-05 -0.00015007033 -10.013546 0 963400 -10.013546 -10.013546 -2.7266922e-05 -2.7144645e-05 -3.90055e-05 -1.565062e-05 -10.013546 0 963440 -10.013546 -10.013546 1.4695455e-06 2.6944878e-07 3.0608739e-06 1.0783139e-06 -10.013546 0 Loop time of 5.95862 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 = energy tolerance Energy initial, next-to-last, final = -10.0125494802 -10.0135464138 -10.0135464138 Force two-norm initial, final = 0.110986 8.57731e-09 Force max component initial, final = 0.10796 8.02179e-09 Final line search alpha, max atom move = 1 8.02179e-09 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7253 | 5.7253 | 5.7253 | 0.0 | 96.08 Neigh | 0.056676 | 0.056676 | 0.056676 | 0.0 | 0.95 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 0.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.02 Other | | 0.1299 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963440 -10.020435 -10.020435 -13.115787 -5.3415067 3.4226002 -37.428454 -10.020435 0 963500 -10.021251 -10.021251 -0.1595089 -0.84084601 -0.28210659 0.64442591 -10.021251 0 963600 -10.021272 -10.021272 0.0018693742 -0.4318955 0.25643034 0.18107328 -10.021272 0 963700 -10.021273 -10.021273 -0.0033465595 0.0025188774 -0.0063305103 -0.0062280458 -10.021273 0 963800 -10.021273 -10.021273 -0.0024986588 -0.0020528568 -0.0024151322 -0.0030279875 -10.021273 0 963900 -10.021273 -10.021273 0.0031462372 0.0015096676 0.0022049772 0.0057240668 -10.021273 0 964000 -10.021273 -10.021273 0.00023978298 -0.00029825902 -0.0001021116 0.0011197196 -10.021273 0 964073 -10.021273 -10.021273 -5.7627028e-05 -0.00015471494 -0.00017470281 0.00015653667 -10.021273 0 Loop time of 4.92591 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 = -10.0204348761 -10.0212726281 -10.0212726281 Force two-norm initial, final = 0.101882 7.61216e-07 Force max component initial, final = 0.0980889 4.5758e-07 Final line search alpha, max atom move = 1 4.5758e-07 Iterations, force evaluations = 633 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7595 | 4.7595 | 4.7595 | 0.0 | 96.62 Neigh | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.43 Comm | 0.036128 | 0.036128 | 0.036128 | 0.0 | 0.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Other | | 0.1081 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 964073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964073 -10.026942 -10.026942 -10.780981 -7.5174565 5.1866341 -30.012121 -10.026942 0 964100 -10.027421 -10.027421 -7.4599098 -8.3752418 -12.888653 -1.1158351 -10.027421 0 964200 -10.02748 -10.02748 0.028786745 0.010958307 0.065530349 0.0098715802 -10.02748 0 964300 -10.027481 -10.027481 0.022692827 0.029112216 0.038783763 0.00018250162 -10.027481 0 964400 -10.027481 -10.027481 -0.0033225192 0.053712427 0.011976617 -0.075656602 -10.027481 0 964500 -10.027481 -10.027481 0.011492069 0.0095874809 0.0091399167 0.015748811 -10.027481 0 964600 -10.027481 -10.027481 0.0004319845 0.00043835279 0.00041115856 0.00044644214 -10.027481 0 964700 -10.027481 -10.027481 0.00011702001 0.00011397353 0.00011778764 0.00011929885 -10.027481 0 964765 -10.027481 -10.027481 -0.00034413587 -0.00052192685 -0.00063054959 0.00012006884 -10.027481 0 Loop time of 5.29554 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0269420148 -10.0274809029 -10.0274809029 Force two-norm initial, final = 0.0840851 2.17294e-06 Force max component initial, final = 0.0786114 1.65071e-06 Final line search alpha, max atom move = 1 1.65071e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1056 | 5.1056 | 5.1056 | 0.0 | 96.41 Neigh | 0.033334 | 0.033334 | 0.033334 | 0.0 | 0.63 Comm | 0.039635 | 0.039635 | 0.039635 | 0.0 | 0.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01 Other | | 0.116 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 964765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964765 -10.031097 -10.031097 -6.7193179 -9.2058185 7.5405391 -18.492674 -10.031097 0 964800 -10.031283 -10.031283 -0.75991355 0.67884137 -2.2244835 -0.73409851 -10.031283 0 964900 -10.031302 -10.031302 0.10747234 0.25821726 0.11419308 -0.049993316 -10.031302 0 965000 -10.031303 -10.031303 -0.026549307 -0.0054641706 -0.01309699 -0.06108676 -10.031303 0 965100 -10.031303 -10.031303 0.016317975 0.01151374 -0.010397747 0.047837931 -10.031303 0 965200 -10.031303 -10.031303 -0.0041214332 -0.0011710981 -0.015545534 0.0043523326 -10.031303 0 965300 -10.031303 -10.031303 0.0012688751 -0.0042567622 0.0023065568 0.0057568306 -10.031303 0 965400 -10.031303 -10.031303 0.00089624257 0.0011011205 0.00020433586 0.0013832714 -10.031303 0 965407 -10.031303 -10.031303 0.00011096832 -0.00031180945 0.00013508802 0.00050962639 -10.031303 0 Loop time of 5.0423 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0310967454 -10.0313031528 -10.0313031528 Force two-norm initial, final = 0.0586616 1.90834e-06 Force max component initial, final = 0.0484184 1.33443e-06 Final line search alpha, max atom move = 1 1.33443e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8737 | 4.8737 | 4.8737 | 0.0 | 96.66 Neigh | 0.020085 | 0.020085 | 0.020085 | 0.0 | 0.40 Comm | 0.036941 | 0.036941 | 0.036941 | 0.0 | 0.73 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.1106 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 965407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965407 -10.032375 -10.032375 -2.1778294 -10.450197 9.6030644 -5.6863555 -10.032375 0 965500 -10.032398 -10.032398 -0.015503556 -0.025173087 -0.017801195 -0.0035363856 -10.032398 0 965600 -10.032398 -10.032398 -0.0018177259 -0.00012657385 0.0031429565 -0.0084695605 -10.032398 0 965698 -10.032398 -10.032398 -1.331023e-05 -3.7689717e-05 1.522962e-05 -1.7470592e-05 -10.032398 0 Loop time of 2.27425 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0323751312 -10.0323984104 -10.0323984104 Force two-norm initial, final = 0.0401547 2.32024e-07 Force max component initial, final = 0.0273544 9.86732e-08 Final line search alpha, max atom move = 1 9.86732e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 96.80 Neigh | 0.0060978 | 0.0060978 | 0.0060978 | 0.0 | 0.27 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.73 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Other | | 0.04987 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965698 -10.031094 -10.031094 2.358454 -9.8975554 10.363411 6.6095058 -10.031094 0 965700 -10.031102 -10.031102 -0.21728233 0.82070753 -0.40648747 -1.0660671 -10.031102 0 965800 -10.031123 -10.031123 -0.26923615 -0.18370987 -0.35111137 -0.27288722 -10.031123 0 965900 -10.031124 -10.031124 -0.036813267 -0.2020922 0.087449642 0.004202753 -10.031124 0 966000 -10.031124 -10.031124 0.091333633 0.016086831 0.11644839 0.14146568 -10.031124 0 966100 -10.031124 -10.031124 0.00213849 -0.003375382 0.0082777246 0.0015131275 -10.031124 0 966200 -10.031124 -10.031124 -5.6377212e-05 0.0044019453 0.0076544751 -0.012225552 -10.031124 0 966300 -10.031124 -10.031124 -0.00049201507 -0.00040618276 -0.0001752298 -0.00089463266 -10.031124 0 966400 -10.031124 -10.031124 -1.9422388e-06 -4.6454342e-06 -1.9700093e-06 7.8872718e-07 -10.031124 0 966404 -10.031124 -10.031124 4.1727671e-09 -2.8262927e-08 2.4818466e-08 1.5962762e-08 -10.031124 0 Loop time of 5.52974 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 = -10.0310937816 -10.0311244583 -10.0311244583 Force two-norm initial, final = 0.0415053 1.13475e-08 Force max component initial, final = 0.0271253 2.27345e-09 Final line search alpha, max atom move = 0.5 1.13673e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3638 | 5.3638 | 5.3638 | 0.0 | 97.00 Neigh | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 0.07 Comm | 0.039299 | 0.039299 | 0.039299 | 0.0 | 0.71 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.1216 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 966404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966404 -10.028183 -10.028183 5.7969171 -8.5393837 10.490941 15.439194 -10.028183 0 966500 -10.028306 -10.028306 0.2088501 -0.22844009 1.1588272 -0.30383681 -10.028306 0 966600 -10.028307 -10.028307 0.020997828 -0.0096477214 -0.1073221 0.17996331 -10.028307 0 966700 -10.028307 -10.028307 -0.0024370219 -0.030610045 0.0043256321 0.018973348 -10.028307 0 966800 -10.028307 -10.028307 -0.052723769 -0.042866222 -0.03596398 -0.079341104 -10.028307 0 966900 -10.028307 -10.028307 0.0047065222 0.0065863907 -0.0029917961 0.010524972 -10.028307 0 967000 -10.028307 -10.028307 -0.00069799349 0.0080828817 -0.0048717352 -0.005305127 -10.028307 0 967100 -10.028307 -10.028307 -0.001907253 -0.0011248095 -0.0056053016 0.0010083523 -10.028307 0 967200 -10.028307 -10.028307 0.00012994684 0.00022896406 0.00012808657 3.2789881e-05 -10.028307 0 967300 -10.028307 -10.028307 1.0574119e-05 3.6147845e-05 -6.6466958e-06 2.2212072e-06 -10.028307 0 967352 -10.028307 -10.028307 2.5880889e-05 3.0160351e-05 4.2692187e-05 4.7901284e-06 -10.028307 0 Loop time of 7.41955 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 = -10.0281834522 -10.0283071511 -10.0283071511 Force two-norm initial, final = 0.0544993 1.37589e-07 Force max component initial, final = 0.0404138 1.11752e-07 Final line search alpha, max atom move = 1 1.11752e-07 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1936 | 7.1936 | 7.1936 | 0.0 | 96.96 Neigh | 0.008667 | 0.008667 | 0.008667 | 0.0 | 0.12 Comm | 0.052994 | 0.052994 | 0.052994 | 0.0 | 0.71 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.02 Other | | 0.1629 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 967352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967352 -10.024627 -10.024627 7.1263109 -7.5691962 9.7888873 19.159241 -10.024627 0 967400 -10.024803 -10.024803 -0.63522104 -1.0821019 -0.18593272 -0.63762854 -10.024803 0 967500 -10.02481 -10.02481 0.18750597 0.24662333 0.74056086 -0.42466627 -10.02481 0 967600 -10.024813 -10.024813 -0.10666116 0.059127256 -0.13228032 -0.24683041 -10.024813 0 967700 -10.024813 -10.024813 -0.001799657 -0.048416245 0.050839295 -0.0078220208 -10.024813 0 967800 -10.024813 -10.024813 -0.0068449635 -0.0079733172 0.0018006145 -0.014362188 -10.024813 0 967900 -10.024813 -10.024813 -0.0049226259 -0.0023130011 -0.0031789419 -0.0092759348 -10.024813 0 967976 -10.024813 -10.024813 0.0012042627 0.0012817882 0.0018485282 0.00048247186 -10.024813 0 Loop time of 4.80567 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0246273741 -10.0248128549 -10.0248128549 Force two-norm initial, final = 0.0607885 6.79311e-06 Force max component initial, final = 0.0501608 4.84013e-06 Final line search alpha, max atom move = 1 4.84013e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6512 | 4.6512 | 4.6512 | 0.0 | 96.78 Neigh | 0.013213 | 0.013213 | 0.013213 | 0.0 | 0.27 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 0.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.1055 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 967976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967976 -10.021122 -10.021122 7.0880276 -6.1138629 8.4217001 18.956246 -10.021122 0 968000 -10.021285 -10.021285 1.0623915 -0.44866686 1.2622662 2.373575 -10.021285 0 968100 -10.021307 -10.021307 -0.10550475 -0.0040866017 0.10874726 -0.42117492 -10.021307 0 968200 -10.021307 -10.021307 0.054764156 0.13186739 0.135441 -0.10301592 -10.021307 0 968300 -10.021307 -10.021307 0.052989929 0.08824555 0.046333266 0.024390972 -10.021307 0 968400 -10.021307 -10.021307 -0.042663686 0.014447947 -0.087417229 -0.055021776 -10.021307 0 968500 -10.021307 -10.021307 -0.0088453674 0.0049251717 -0.028937523 -0.0025237512 -10.021307 0 968600 -10.021307 -10.021307 0.0040830184 0.0022347597 -0.00058047478 0.01059477 -10.021307 0 968700 -10.021307 -10.021307 -0.005374287 -0.0061738345 -0.0030855711 -0.0068634553 -10.021307 0 968800 -10.021307 -10.021307 -0.00041834685 0.0004735654 -0.0010450745 -0.00068353146 -10.021307 0 968893 -10.021307 -10.021307 2.3499583e-05 9.8205666e-05 -0.00012679216 9.9085246e-05 -10.021307 0 Loop time of 7.18162 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 = -10.0211219763 -10.0213071308 -10.0213071308 Force two-norm initial, final = 0.0577735 5.0654e-07 Force max component initial, final = 0.0496409 3.32082e-07 Final line search alpha, max atom move = 1 3.32082e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9562 | 6.9562 | 6.9562 | 0.0 | 96.86 Neigh | 0.016063 | 0.016063 | 0.016063 | 0.0 | 0.22 Comm | 0.05142 | 0.05142 | 0.05142 | 0.0 | 0.72 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.02 Other | | 0.1565 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 968893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968893 -10.01807 -10.01807 6.2687137 -4.7568443 6.6808407 16.882145 -10.01807 0 968900 -10.018169 -10.018169 1.9167228 1.121037 2.8160745 1.8130568 -10.018169 0 969000 -10.018213 -10.018213 -0.092401359 -0.22720575 0.15964366 -0.20964199 -10.018213 0 969100 -10.018213 -10.018213 0.097610145 0.19958217 0.15601645 -0.062768183 -10.018213 0 969200 -10.018214 -10.018214 -0.026703989 -0.028242487 -0.097570686 0.045701206 -10.018214 0 969300 -10.018214 -10.018214 -0.027456966 -0.056284929 0.038476259 -0.064562228 -10.018214 0 969400 -10.018214 -10.018214 0.022696037 0.034528445 -0.0078991816 0.041458847 -10.018214 0 969500 -10.018214 -10.018214 -0.0046745941 -0.0066332836 -0.0011235419 -0.0062669569 -10.018214 0 969600 -10.018214 -10.018214 -2.6978996e-05 -0.0011256989 0.0011129963 -6.8234374e-05 -10.018214 0 969700 -10.018214 -10.018214 0.0026759399 0.0016269372 0.0013365299 0.0050643526 -10.018214 0 969800 -10.018214 -10.018214 2.5854133e-05 -0.0001796912 -8.5732549e-05 0.00034298615 -10.018214 0 969900 -10.018214 -10.018214 -0.00024143729 -0.0003430257 -0.00037056679 -1.071939e-05 -10.018214 0 969957 -10.018214 -10.018214 8.3941055e-08 3.4731286e-06 2.3475492e-06 -5.5688547e-06 -10.018214 0 Loop time of 8.24432 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 = -10.0180704523 -10.0182137424 -10.0182137424 Force two-norm initial, final = 0.0501778 3.08789e-08 Force max component initial, final = 0.04422 1.45861e-08 Final line search alpha, max atom move = 0.5 7.29306e-09 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.997 | 7.997 | 7.997 | 0.0 | 97.00 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 0.07 Comm | 0.058874 | 0.058874 | 0.058874 | 0.0 | 0.71 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.1811 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 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 : 969957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969957 -10.015702 -10.015702 5.1381288 -3.2284429 5.1811048 13.461725 -10.015702 0 970000 -10.015788 -10.015788 0.01679433 0.068197107 0.12724635 -0.14506047 -10.015788 0 970100 -10.01579 -10.01579 -0.069742118 -0.040586259 -0.086932659 -0.081707436 -10.01579 0 970200 -10.015791 -10.015791 -0.031532005 0.06720222 0.054993211 -0.21679145 -10.015791 0 970300 -10.015791 -10.015791 -0.0052556953 -0.036833512 0.0070250447 0.014041382 -10.015791 0 970400 -10.015791 -10.015791 -3.0474279e-05 -0.00051678997 0.0014620888 -0.0010367216 -10.015791 0 970500 -10.015791 -10.015791 -0.0013599635 -0.0027387647 0.00077848626 -0.0021196122 -10.015791 0 970600 -10.015791 -10.015791 -5.4296524e-05 -2.545579e-05 -8.3516396e-05 -5.3917386e-05 -10.015791 0 970663 -10.015791 -10.015791 4.7621627e-10 2.4767518e-09 -3.9994849e-09 2.9513819e-09 -10.015791 0 Loop time of 5.44074 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 = -10.015701618 -10.0157911738 -10.0157911738 Force two-norm initial, final = 0.0395147 7.65836e-10 Force max component initial, final = 0.0352682 1.77931e-10 Final line search alpha, max atom move = 0.5 8.89653e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2723 | 5.2723 | 5.2723 | 0.0 | 96.90 Neigh | 0.0084541 | 0.0084541 | 0.0084541 | 0.0 | 0.16 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.02 Other | | 0.12 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970663 -10.01413 -10.01413 3.3416832 -2.0193104 3.157327 8.887033 -10.01413 0 970700 -10.014168 -10.014168 0.23029805 0.24920275 0.19536227 0.24632912 -10.014168 0 970800 -10.014169 -10.014169 -0.030123948 -0.024270808 -0.021782635 -0.044318403 -10.014169 0 970900 -10.01417 -10.01417 0.007609997 0.0090760289 0.019389404 -0.0056354421 -10.01417 0 971000 -10.01417 -10.01417 0.0045464474 0.0038863686 -0.0026465372 0.012399511 -10.01417 0 971100 -10.01417 -10.01417 0.00022225127 0.0042066018 0.0027212164 -0.0062610643 -10.01417 0 971200 -10.01417 -10.01417 -9.8296683e-05 0.00033792871 0.00041984145 -0.0010526602 -10.01417 0 971300 -10.01417 -10.01417 -5.4308718e-05 5.4944441e-05 2.5214624e-05 -0.00024308522 -10.01417 0 971369 -10.01417 -10.01417 -1.1738156e-07 -7.3915625e-08 -2.789313e-07 7.0224886e-10 -10.01417 0 Loop time of 5.49202 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 = -10.0141296254 -10.0141695674 -10.0141695674 Force two-norm initial, final = 0.025807 5.34778e-08 Force max component initial, final = 0.0232871 1.08373e-08 Final line search alpha, max atom move = 0.5 5.41864e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3214 | 5.3214 | 5.3214 | 0.0 | 96.89 Neigh | 0.009119 | 0.009119 | 0.009119 | 0.0 | 0.17 Comm | 0.039522 | 0.039522 | 0.039522 | 0.0 | 0.72 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1209 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 971369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971369 -10.013403 -10.013403 1.4634107 -1.1570294 1.4326962 4.1145654 -10.013403 0 971400 -10.013412 -10.013412 -0.21470497 -0.33879782 -0.028056117 -0.27726098 -10.013412 0 971500 -10.013412 -10.013412 -0.045385452 -0.069628424 -0.01131474 -0.055213192 -10.013412 0 971600 -10.013412 -10.013412 -0.0070746578 0.0014412078 -0.012394824 -0.010270357 -10.013412 0 971700 -10.013412 -10.013412 0.0017307271 -0.0025326947 0.0076938228 3.1053207e-05 -10.013412 0 971800 -10.013412 -10.013412 -0.0010187727 -0.0016286285 -0.00047055427 -0.00095713553 -10.013412 0 971900 -10.013412 -10.013412 0.00017689416 0.0002270042 4.436673e-05 0.00025931156 -10.013412 0 972000 -10.013412 -10.013412 -0.00011162108 -0.00031392039 0.0001630986 -0.00018404146 -10.013412 0 972076 -10.013412 -10.013412 -1.9648321e-07 -1.2920118e-07 -3.117802e-07 -1.4846825e-07 -10.013412 0 Loop time of 5.48217 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0134034656 -10.0134122137 -10.0134122137 Force two-norm initial, final = 0.0120603 4.20523e-08 Force max component initial, final = 0.0107829 9.87487e-09 Final line search alpha, max atom move = 0.5 4.93743e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3159 | 5.3159 | 5.3159 | 0.0 | 96.97 Neigh | 0.0047781 | 0.0047781 | 0.0047781 | 0.0 | 0.09 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1209 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 972076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972076 -10.013544 -10.013544 -0.30459006 0.033219642 -0.24985612 -0.6971337 -10.013544 0 972100 -10.013544 -10.013544 -0.016590495 -0.043345543 -0.028367021 0.021941081 -10.013544 0 972200 -10.013544 -10.013544 -0.0035238578 -0.0042154985 -0.0015645902 -0.0047914846 -10.013544 0 972300 -10.013544 -10.013544 -0.00082257973 -0.00079033138 -0.0010983378 -0.00057907001 -10.013544 0 972400 -10.013544 -10.013544 -0.00024907447 -0.00023284962 -3.9934117e-05 -0.00047443966 -10.013544 0 972431 -10.013544 -10.013544 -1.8865345e-07 -1.3721421e-06 1.3027582e-07 6.759059e-07 -10.013544 0 Loop time of 2.71788 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 = -10.0135442328 -10.0135444577 -10.0135444577 Force two-norm initial, final = 0.00197829 1.71591e-07 Force max component initial, final = 0.00182705 3.25778e-08 Final line search alpha, max atom move = 0.5 1.62889e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.02 Other | | 0.05973 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 972431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972431 -10.014549 -10.014549 -1.9587011 1.3209932 -1.8630325 -5.334064 -10.014549 0 972500 -10.014563 -10.014563 0.0045500608 0.0096876866 0.0025758606 0.0013866351 -10.014563 0 972600 -10.014564 -10.014564 0.0045992437 0.0052128445 0.0021726029 0.0064122836 -10.014564 0 972700 -10.014564 -10.014564 0.010595503 0.018602787 0.0075252534 0.0056584699 -10.014564 0 972800 -10.014564 -10.014564 -0.00028093361 -0.00019893674 -0.00023941465 -0.00040444943 -10.014564 0 972859 -10.014564 -10.014564 -3.8978197e-05 -5.1971464e-05 -5.1817464e-05 -1.3145664e-05 -10.014564 0 Loop time of 3.25187 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0145487091 -10.0145635114 -10.0145635114 Force two-norm initial, final = 0.0155167 2.16184e-07 Force max component initial, final = 0.0139794 1.36193e-07 Final line search alpha, max atom move = 1 1.36193e-07 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1542 | 3.1542 | 3.1542 | 0.0 | 97.00 Neigh | 0.0020211 | 0.0020211 | 0.0020211 | 0.0 | 0.06 Comm | 0.023346 | 0.023346 | 0.023346 | 0.0 | 0.72 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.02 Other | | 0.07165 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972859 -10.016393 -10.016393 -3.599518 2.3959376 -3.4607151 -9.7337766 -10.016393 0 972900 -10.016441 -10.016441 0.054441058 -0.51836705 1.1766184 -0.49492817 -10.016441 0 973000 -10.016443 -10.016443 -0.0079655823 0.0011677163 -0.063618177 0.038553713 -10.016443 0 973100 -10.016443 -10.016443 -0.0053564839 -0.0022832239 -0.0093819026 -0.0044043251 -10.016443 0 973200 -10.016443 -10.016443 3.3410097e-05 0.00051136456 0.00029394205 -0.00070507632 -10.016443 0 973300 -10.016443 -10.016443 -1.5890718e-06 -0.00029983142 0.00029814947 -3.085271e-06 -10.016443 0 973400 -10.016443 -10.016443 1.0291305e-06 4.2597837e-07 -9.2125921e-07 3.5826722e-06 -10.016443 0 973500 -10.016443 -10.016443 2.4381324e-07 6.1518674e-07 -2.4537642e-07 3.6162941e-07 -10.016443 0 973575 -10.016443 -10.016443 3.0540816e-10 -1.0119046e-09 -1.565398e-09 3.4935271e-09 -10.016443 0 Loop time of 5.5522 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 = -10.0163926764 -10.0164426791 -10.0164426791 Force two-norm initial, final = 0.0283564 1.7979e-11 Force max component initial, final = 0.0255081 9.15525e-12 Final line search alpha, max atom move = 0.5 4.57763e-12 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3772 | 5.3772 | 5.3772 | 0.0 | 96.85 Neigh | 0.011459 | 0.011459 | 0.011459 | 0.0 | 0.21 Comm | 0.040372 | 0.040372 | 0.040372 | 0.0 | 0.73 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.02 Other | | 0.1222 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973575 -10.018997 -10.018997 -4.9681679 3.4830408 -4.9708265 -13.416718 -10.018997 0 973600 -10.019086 -10.019086 0.29314008 0.27037059 0.37148184 0.23756782 -10.019086 0 973700 -10.019094 -10.019094 0.12021612 -0.036846532 0.0074606927 0.39003419 -10.019094 0 973800 -10.019095 -10.019095 0.012211234 0.01405709 0.078391598 -0.055814985 -10.019095 0 973900 -10.019095 -10.019095 0.00028147767 0.04886904 -0.063600006 0.0155754 -10.019095 0 974000 -10.019095 -10.019095 0.0043963965 0.0043536666 0.00072019692 0.0081153261 -10.019095 0 974100 -10.019095 -10.019095 0.00061021191 0.00071007702 0.0021937712 -0.0010732125 -10.019095 0 974200 -10.019095 -10.019095 0.0012135403 0.0012158588 0.00042258863 0.0020021734 -10.019095 0 974281 -10.019095 -10.019095 3.7582798e-07 -2.4521958e-06 5.5556331e-06 -1.9759534e-06 -10.019095 0 Loop time of 5.46994 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 = -10.018996741 -10.0190951312 -10.0190951312 Force two-norm initial, final = 0.0393805 3.58902e-07 Force max component initial, final = 0.0351549 6.17503e-08 Final line search alpha, max atom move = 0.5 3.08752e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2958 | 5.2958 | 5.2958 | 0.0 | 96.82 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.23 Comm | 0.040012 | 0.040012 | 0.040012 | 0.0 | 0.73 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.1204 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 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 : 974281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974281 -10.022213 -10.022213 -6.1282494 4.5642453 -6.5375114 -16.411482 -10.022213 0 974300 -10.022338 -10.022338 0.69209852 -0.049304895 1.7411944 0.38440609 -10.022338 0 974400 -10.022355 -10.022355 -0.63837886 -0.33862078 -0.51690519 -1.0596106 -10.022355 0 974500 -10.022361 -10.022361 0.16276981 0.26695063 0.0028891189 0.21846968 -10.022361 0 974600 -10.022362 -10.022362 0.16006612 0.20841926 -0.03032311 0.30210222 -10.022362 0 974700 -10.022362 -10.022362 -0.012836657 -0.058622793 0.020660385 -0.00054756313 -10.022362 0 974800 -10.022362 -10.022362 -0.0029467363 -0.001305811 -0.0024389545 -0.0050954435 -10.022362 0 974900 -10.022362 -10.022362 -0.0021111862 -0.00022541661 -0.0039098229 -0.002198319 -10.022362 0 975000 -10.022362 -10.022362 0.0010913111 0.0013080035 0.00055178808 0.0014141418 -10.022362 0 975063 -10.022362 -10.022362 2.2728328e-05 8.5087776e-05 -7.1629216e-05 5.4726424e-05 -10.022362 0 Loop time of 6.11187 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 = -10.0222131996 -10.0223619768 -10.0223619768 Force two-norm initial, final = 0.0487577 4.30678e-07 Force max component initial, final = 0.0429941 2.22837e-07 Final line search alpha, max atom move = 0.5 1.11418e-07 Iterations, force evaluations = 782 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9204 | 5.9204 | 5.9204 | 0.0 | 96.87 Neigh | 0.011827 | 0.011827 | 0.011827 | 0.0 | 0.19 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.72 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.1343 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 11 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 : 975063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975063 -10.025773 -10.025773 -6.5447482 5.9300823 -7.9049028 -17.659424 -10.025773 0 975100 -10.02594 -10.02594 -0.39457443 -0.61519571 -0.19672792 -0.37179965 -10.02594 0 975200 -10.025951 -10.025951 0.0019406789 0.023752761 -0.054801137 0.036870412 -10.025951 0 975300 -10.025951 -10.025951 0.0062487343 -0.011898297 -0.0082848737 0.038929373 -10.025951 0 975400 -10.025951 -10.025951 0.0015544129 -0.0056183049 0.0083997024 0.0018818412 -10.025951 0 975500 -10.025951 -10.025951 -0.00012374597 -0.00011122545 -7.2345431e-05 -0.00018766702 -10.025951 0 975530 -10.025951 -10.025951 -0.00023682612 8.6833776e-05 0.00036054286 -0.001157855 -10.025951 0 Loop time of 3.62349 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0257725411 -10.0259506691 -10.0259506691 Force two-norm initial, final = 0.0540323 3.19741e-06 Force max component initial, final = 0.046253 3.03279e-06 Final line search alpha, max atom move = 1 3.03279e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4984 | 3.4984 | 3.4984 | 0.0 | 96.55 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.51 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.02 Other | | 0.07906 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975530 -10.029206 -10.029206 -6.2223005 7.1324434 -9.0663078 -16.733037 -10.029206 0 975600 -10.029368 -10.029368 0.13905349 0.23270421 0.1935145 -0.0090582408 -10.029368 0 975700 -10.02937 -10.02937 -0.0074902059 -0.01497562 -0.023352096 0.015857098 -10.02937 0 975800 -10.02937 -10.02937 -0.0072778675 -0.022140028 0.0028403467 -0.0025339217 -10.02937 0 975900 -10.02937 -10.02937 -0.0075391139 -0.012537191 -0.029986844 0.019906693 -10.02937 0 976000 -10.02937 -10.02937 0.00061322621 0.00060294283 0.00087653413 0.00036020165 -10.02937 0 976100 -10.02937 -10.02937 -9.7075824e-07 1.6804831e-06 5.2339292e-06 -9.826687e-06 -10.02937 0 976200 -10.02937 -10.02937 -5.1199228e-07 -7.1116397e-07 -1.0370249e-06 2.1221203e-07 -10.02937 0 976236 -10.02937 -10.02937 7.0310215e-10 -6.5900806e-09 6.5283133e-09 2.1710738e-09 -10.02937 0 Loop time of 5.55373 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 = -10.0292059966 -10.0293703168 -10.0293703168 Force two-norm initial, final = 0.0541553 1.4905e-10 Force max component initial, final = 0.0438162 3.81817e-11 Final line search alpha, max atom move = 0.5 1.90908e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3767 | 5.3767 | 5.3767 | 0.0 | 96.81 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 0.24 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.72 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.02 Other | | 0.1223 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976236 -10.031799 -10.031799 -4.6926957 8.5728681 -9.9282507 -12.722704 -10.031799 0 976300 -10.031891 -10.031891 0.23439596 0.22486324 0.32813053 0.1501941 -10.031891 0 976400 -10.031893 -10.031893 -0.060281767 -0.079131086 -0.049992817 -0.051721398 -10.031893 0 976500 -10.031893 -10.031893 0.038508881 0.036339672 0.060922165 0.018264806 -10.031893 0 976600 -10.031893 -10.031893 -0.001622493 0.0043693614 0.066216215 -0.075453055 -10.031893 0 976700 -10.031893 -10.031893 -0.00052661478 -0.0006545045 -0.0013277236 0.00040238377 -10.031893 0 976800 -10.031893 -10.031893 -6.7776935e-07 -9.1927889e-06 4.9094388e-07 6.668537e-06 -10.031893 0 976823 -10.031893 -10.031893 8.6164128e-08 8.8750611e-07 -1.9231827e-06 1.294169e-06 -10.031893 0 Loop time of 4.57318 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 = -10.0317992141 -10.0318933712 -10.0318933712 Force two-norm initial, final = 0.0484238 7.29791e-09 Force max component initial, final = 0.0333075 5.03501e-09 Final line search alpha, max atom move = 1 5.03501e-09 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4261 | 4.4261 | 4.4261 | 0.0 | 96.78 Neigh | 0.013149 | 0.013149 | 0.013149 | 0.0 | 0.29 Comm | 0.033168 | 0.033168 | 0.033168 | 0.0 | 0.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.09994 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 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 : 976823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976823 -10.032607 -10.032607 -1.305111 9.8153872 -10.031675 -3.6990453 -10.032607 0 976900 -10.032621 -10.032621 -0.25798637 -0.43301213 -0.19650729 -0.14443969 -10.032621 0 977000 -10.032621 -10.032621 -0.012599149 -0.0070099698 -0.022728947 -0.0080585297 -10.032621 0 977100 -10.032621 -10.032621 -0.00016646389 -0.00022244151 -2.6749042e-06 -0.00027427525 -10.032621 0 977200 -10.032621 -10.032621 -0.00036696215 -0.00018964738 -1.942871e-05 -0.00089181037 -10.032621 0 977300 -10.032621 -10.032621 4.7886607e-05 4.3236054e-05 5.9341587e-05 4.1082179e-05 -10.032621 0 977400 -10.032621 -10.032621 -7.6960563e-08 -3.7287826e-08 -3.2014897e-07 1.2655511e-07 -10.032621 0 977500 -10.032621 -10.032621 -1.1995119e-07 -2.1511173e-07 -5.1532324e-08 -9.3209504e-08 -10.032621 0 977530 -10.032621 -10.032621 9.7194997e-10 8.3400373e-10 1.003512e-09 1.0783342e-09 -10.032621 0 Loop time of 5.47091 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0326067483 -10.0326210419 -10.0326210419 Force two-norm initial, final = 0.0380575 7.0874e-12 Force max component initial, final = 0.0262583 2.82264e-12 Final line search alpha, max atom move = 0.5 1.41132e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3067 | 5.3067 | 5.3067 | 0.0 | 97.00 Neigh | 0.0040908 | 0.0040908 | 0.0040908 | 0.0 | 0.07 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 0.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977530 -10.03075 -10.03075 3.6549577 10.509127 -9.2375134 9.6932592 -10.03075 0 977600 -10.0308 -10.0308 0.06587724 -0.077398317 0.27480785 0.00022218927 -10.0308 0 977700 -10.030801 -10.030801 0.10404937 0.015075037 0.11434264 0.18273042 -10.030801 0 977800 -10.030801 -10.030801 0.12569417 0.27504851 0.070342574 0.031691441 -10.030801 0 977900 -10.030803 -10.030803 -0.00017562626 -0.0022673383 0.012276296 -0.010535837 -10.030803 0 978000 -10.030803 -10.030803 0.0024015738 -0.0072698571 -0.0018542584 0.016328837 -10.030803 0 978100 -10.030803 -10.030803 0.00082383632 0.0010572833 0.0012152704 0.0001989552 -10.030803 0 978200 -10.030803 -10.030803 -0.0002291441 -0.00012223407 0.00012383808 -0.00068903632 -10.030803 0 978246 -10.030803 -10.030803 2.8791437e-07 -7.6475376e-06 6.5515671e-06 1.9597136e-06 -10.030803 0 Loop time of 5.59411 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 = -10.0307495285 -10.0308030943 -10.0308030943 Force two-norm initial, final = 0.0449165 4.91728e-08 Force max component initial, final = 0.0275069 2.00151e-08 Final line search alpha, max atom move = 0.5 1.00075e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.426 | 5.426 | 5.426 | 0.0 | 96.99 Neigh | 0.0041301 | 0.0041301 | 0.0041301 | 0.0 | 0.07 Comm | 0.03992 | 0.03992 | 0.03992 | 0.0 | 0.71 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.01 Other | | 0.123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 978246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978246 -10.025948 -10.025948 9.1112845 10.163623 -7.618935 24.789166 -10.025948 0 978300 -10.026252 -10.026252 -0.093174327 -0.11779637 -0.12268813 -0.039038484 -10.026252 0 978400 -10.026259 -10.026259 -0.0010041512 -0.02489524 0.021598383 0.00028440359 -10.026259 0 978500 -10.026259 -10.026259 -7.8387578e-05 -0.014243891 0.024483002 -0.010474273 -10.026259 0 978600 -10.026259 -10.026259 -0.0040574634 -0.004186279 -0.0037940022 -0.0041921089 -10.026259 0 978700 -10.026259 -10.026259 0.00065789419 0.0016932829 -0.00031293552 0.00059333514 -10.026259 0 978800 -10.026259 -10.026259 2.0138054e-06 -5.0243884e-07 3.7453463e-06 2.7985087e-06 -10.026259 0 978900 -10.026259 -10.026259 1.111038e-08 -9.4282895e-09 3.1510501e-08 1.1248929e-08 -10.026259 0 978987 -10.026259 -10.026259 -1.7752827e-08 -2.9096801e-08 -2.3440006e-09 -2.1817678e-08 -10.026259 0 Loop time of 5.75815 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0259477116 -10.0262593246 -10.0262593246 Force two-norm initial, final = 0.0744416 9.56615e-11 Force max component initial, final = 0.0648916 7.61815e-11 Final line search alpha, max atom move = 1 7.61815e-11 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5756 | 5.5756 | 5.5756 | 0.0 | 96.83 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.22 Comm | 0.041551 | 0.041551 | 0.041551 | 0.0 | 0.72 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.02 Other | | 0.127 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978987 -10.018806 -10.018806 14.085244 8.6285897 -5.5833906 39.210532 -10.018806 0 979000 -10.019383 -10.019383 0.45263869 1.7631782 1.0177984 -1.4230605 -10.019383 0 979100 -10.019521 -10.019521 0.15536652 0.22571305 0.21401854 0.026367971 -10.019521 0 979200 -10.019522 -10.019522 -0.059228324 0.064328021 -0.056317492 -0.1856955 -10.019522 0 979300 -10.019522 -10.019522 -0.060931423 -0.067105473 -0.095596756 -0.020092039 -10.019522 0 979400 -10.019522 -10.019522 -0.010908226 -0.030700819 0.0088677369 -0.010891595 -10.019522 0 979500 -10.019522 -10.019522 0.00019536138 -0.0061188692 0.0052441544 0.0014607989 -10.019522 0 979600 -10.019522 -10.019522 2.9452993e-05 -0.00018580082 0.00052819516 -0.00025403536 -10.019522 0 979693 -10.019522 -10.019522 -1.2147443e-06 -5.0478777e-07 -2.2924489e-06 -8.4699612e-07 -10.019522 0 Loop time of 5.42884 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 = -10.0188059932 -10.0195222299 -10.0195222299 Force two-norm initial, final = 0.108674 5.6266e-07 Force max component initial, final = 0.102672 1.1571e-07 Final line search alpha, max atom move = 0.5 5.78549e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.237 | 5.237 | 5.237 | 0.0 | 96.47 Neigh | 0.03148 | 0.03148 | 0.03148 | 0.0 | 0.58 Comm | 0.04078 | 0.04078 | 0.04078 | 0.0 | 0.75 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.1186 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 29 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 : 979693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979693 -10.010474 -10.010474 17.145878 6.4000954 -3.6573273 48.694866 -10.010474 0 979700 -10.011193 -10.011193 1.769064 1.591934 -1.0792981 4.7945561 -10.011193 0 979800 -10.011524 -10.011524 -0.53599575 0.026472145 0.46266461 -2.097124 -10.011524 0 979900 -10.011526 -10.011526 -0.09687905 -0.020772683 -0.12300634 -0.14685813 -10.011526 0 980000 -10.011527 -10.011527 -0.11365075 -0.079379153 -0.18333944 -0.078233657 -10.011527 0 980100 -10.011527 -10.011527 -0.00020444246 0.015244053 0.0090415763 -0.024898957 -10.011527 0 980200 -10.011527 -10.011527 -0.0020847519 -0.0091092481 -0.0055432448 0.0083982372 -10.011527 0 980300 -10.011527 -10.011527 0.00063162045 0.0015961164 0.0010611832 -0.00076243828 -10.011527 0 980400 -10.011527 -10.011527 3.4781212e-05 1.7971569e-05 -7.2644545e-06 9.3636522e-05 -10.011527 0 980404 -10.011527 -10.011527 -1.2470682e-07 -7.0183761e-06 5.0473287e-06 1.5969269e-06 -10.011527 0 Loop time of 5.4582 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 = -10.0104739224 -10.011526947 -10.011526947 Force two-norm initial, final = 0.132175 4.81552e-08 Force max component initial, final = 0.127564 1.83975e-08 Final line search alpha, max atom move = 0.5 9.19877e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2547 | 5.2547 | 5.2547 | 0.0 | 96.27 Neigh | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.76 Comm | 0.041554 | 0.041554 | 0.041554 | 0.0 | 0.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.02 Other | | 0.1195 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980404 -10.001985 -10.001985 18.256989 3.9268308 -2.1653383 53.009474 -10.001985 0 980500 -10.003175 -10.003175 0.0014865393 -0.1401397 -0.075242547 0.21984187 -10.003175 0 980600 -10.003183 -10.003183 -0.017123498 -0.03114385 -0.017507921 -0.0027187247 -10.003183 0 980700 -10.003183 -10.003183 0.082064639 0.044133893 0.11358879 0.088471234 -10.003183 0 980800 -10.003183 -10.003183 -0.00065767847 -0.00063667884 -0.00065320369 -0.00068315288 -10.003183 0 980900 -10.003183 -10.003183 0.00013824349 0.00043253781 0.00034059364 -0.00035840099 -10.003183 0 981000 -10.003183 -10.003183 4.163693e-06 2.4241002e-05 4.052402e-05 -5.2273942e-05 -10.003183 0 981054 -10.003183 -10.003183 4.6117444e-06 1.6315354e-05 1.5048283e-05 -1.7528404e-05 -10.003183 0 Loop time of 4.96494 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0019848159 -10.0031831529 -10.0031831529 Force two-norm initial, final = 0.142793 8.31007e-08 Force max component initial, final = 0.138944 4.59399e-08 Final line search alpha, max atom move = 1 4.59399e-08 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7883 | 4.7883 | 4.7883 | 0.0 | 96.44 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.61 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 0.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.1084 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 981054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981054 -9.99396 -9.99396 17.826151 1.7692546 -1.1310818 52.840281 -9.99396 0 981100 -9.9950771 -9.9950771 -0.65179594 -0.25686866 -1.2181298 -0.48038935 -9.9950771 0 981200 -9.9951238 -9.9951238 0.0050187092 0.0045542246 0.04146117 -0.030959267 -9.9951238 0 981300 -9.995124 -9.995124 -0.030098151 0.0083205969 -0.090392444 -0.0082226049 -9.995124 0 981400 -9.9951241 -9.9951241 -0.029256104 -0.039183735 0.0041973293 -0.052781906 -9.9951241 0 981500 -9.9951241 -9.9951241 0.0059516548 0.0012053341 0.010082332 0.0065672983 -9.9951241 0 981600 -9.9951241 -9.9951241 0.00071290917 0.00095649769 0.00052466982 0.00065756001 -9.9951241 0 981700 -9.9951241 -9.9951241 0.00049788409 0.00078643849 0.00018560698 0.00052160678 -9.9951241 0 981800 -9.9951241 -9.9951241 -3.3056587e-05 6.6121418e-05 -9.3585733e-05 -7.1705445e-05 -9.9951241 0 981900 -9.9951241 -9.9951241 8.3344752e-05 5.4766937e-05 4.2849543e-05 0.00015241778 -9.9951241 0 982000 -9.9951241 -9.9951241 -3.8348502e-06 -2.0733781e-06 -5.9760178e-06 -3.4551548e-06 -9.9951241 0 982100 -9.9951241 -9.9951241 2.7828365e-06 1.8943336e-06 7.1756761e-06 -7.2150015e-07 -9.9951241 0 982111 -9.9951241 -9.9951241 -8.3549352e-10 -1.1146842e-08 -4.1522244e-08 5.0162606e-08 -9.9951241 0 Loop time of 8.18781 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 = -9.99395999874 -9.99512407636 -9.99512407636 Force two-norm initial, final = 0.141942 1.23986e-09 Force max component initial, final = 0.138586 2.76533e-10 Final line search alpha, max atom move = 0.5 1.38266e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9141 | 7.9141 | 7.9141 | 0.0 | 96.66 Neigh | 0.031902 | 0.031902 | 0.031902 | 0.0 | 0.39 Comm | 0.059988 | 0.059988 | 0.059988 | 0.0 | 0.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.02 Other | | 0.1803 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982111 -9.9867038 -9.9867038 16.366853 -0.10471512 -0.53313291 49.738406 -9.9867038 0 982200 -9.9877047 -9.9877047 0.22601989 0.24036355 0.20354952 0.23414659 -9.9877047 0 982300 -9.9877248 -9.9877248 -0.16518928 -0.27357141 -0.0098564864 -0.21213993 -9.9877248 0 982400 -9.9877255 -9.9877255 0.0052579769 0.060604342 0.053748717 -0.098579129 -9.9877255 0 982500 -9.9877262 -9.9877262 0.0012175043 -0.037823889 -0.0033444279 0.04482083 -9.9877262 0 982600 -9.9877263 -9.9877263 0.0084667523 0.0078727317 0.0050080263 0.012519499 -9.9877263 0 982700 -9.9877263 -9.9877263 0.0010133187 0.0028083014 0.0042092356 -0.0039775808 -9.9877263 0 982800 -9.9877263 -9.9877263 -3.1931574e-05 -2.3354808e-05 -3.4975192e-05 -3.7464721e-05 -9.9877263 0 982855 -9.9877263 -9.9877263 1.432199e-06 5.6344631e-06 -2.1625999e-06 8.2473372e-07 -9.9877263 0 Loop time of 5.70155 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98670380038 -9.98772627793 -9.98772627793 Force two-norm initial, final = 0.133503 2.20491e-08 Force max component initial, final = 0.130532 1.47975e-08 Final line search alpha, max atom move = 0.5 7.39876e-09 Iterations, force evaluations = 744 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4869 | 5.4869 | 5.4869 | 0.0 | 96.24 Neigh | 0.04505 | 0.04505 | 0.04505 | 0.0 | 0.79 Comm | 0.04371 | 0.04371 | 0.04371 | 0.0 | 0.77 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.02 Other | | 0.1248 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982855 -9.980341 -9.980341 14.622198 -1.0205939 -0.16530734 45.052495 -9.980341 0 982900 -9.9811313 -9.9811313 -0.22695184 -3.4989827 1.8964604 0.92166674 -9.9811313 0 983000 -9.981173 -9.981173 0.28821044 0.30846999 0.57423487 -0.018073539 -9.981173 0 983100 -9.9811741 -9.9811741 0.20703334 0.25728504 0.36903295 -0.0052179515 -9.9811741 0 983200 -9.9811748 -9.9811748 0.021697385 -0.021122194 0.079645499 0.0065688487 -9.9811748 0 983300 -9.981175 -9.981175 0.040820872 0.044330075 0.048980405 0.029152136 -9.981175 0 983400 -9.981175 -9.981175 0.0025911723 0.0023856072 0.0016117689 0.0037761408 -9.981175 0 983500 -9.981175 -9.981175 0.00049230137 0.0003019867 -0.00023590764 0.001410825 -9.981175 0 983514 -9.981175 -9.981175 0.00019817233 0.00028343851 0.00056844574 -0.00025736726 -9.981175 0 Loop time of 5.10711 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 = -9.98034100651 -9.98117502916 -9.98117502916 Force two-norm initial, final = 0.120936 1.94864e-06 Force max component initial, final = 0.118307 1.49347e-06 Final line search alpha, max atom move = 1 1.49347e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9313 | 4.9313 | 4.9313 | 0.0 | 96.56 Neigh | 0.024594 | 0.024594 | 0.024594 | 0.0 | 0.48 Comm | 0.037893 | 0.037893 | 0.037893 | 0.0 | 0.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Other | | 0.1124 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 983514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983514 -9.9819176 -9.9819176 -1.4935661 -0.34926167 0.53883361 -4.6702701 -9.9819176 0 983600 -9.9819275 -9.9819275 0.22057756 0.19024996 0.3176781 0.15380462 -9.9819275 0 983700 -9.981928 -9.981928 -0.010447987 0.062354318 -0.007826729 -0.08587155 -9.981928 0 983800 -9.981928 -9.981928 -0.013524333 0.019327966 -0.046316653 -0.013584314 -9.981928 0 983900 -9.9819281 -9.9819281 0.0044695827 0.011142019 -0.008953311 0.01122004 -9.9819281 0 984000 -9.9819281 -9.9819281 0.0014390836 -0.00084937034 0.007995769 -0.0028291479 -9.9819281 0 984100 -9.9819281 -9.9819281 5.4420686e-05 0.00015966419 -0.00047330006 0.00047689793 -9.9819281 0 984176 -9.9819281 -9.9819281 8.4366713e-05 -7.1327656e-05 0.00021393775 0.00011049004 -9.9819281 0 Loop time of 5.09012 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98191757266 -9.98192805401 -9.98192805401 Force two-norm initial, final = 0.0126465 6.65572e-07 Force max component initial, final = 0.0122709 5.62072e-07 Final line search alpha, max atom move = 1 5.62072e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9392 | 4.9392 | 4.9392 | 0.0 | 97.04 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.04 Comm | 0.03613 | 0.03613 | 0.03613 | 0.0 | 0.71 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.02 Other | | 0.1118 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 984176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984176 -9.9756238 -9.9756238 12.632169 -1.6734524 0.14025209 39.429707 -9.9756238 0 984200 -9.9761955 -9.9761955 -0.51214588 -2.9212294 -1.3652203 2.7500121 -9.9761955 0 984300 -9.9762655 -9.9762655 -0.084773459 0.0057947338 0.0268614 -0.28697651 -9.9762655 0 984400 -9.9762659 -9.9762659 -0.011131186 0.0055278451 -0.03848564 -0.00043576468 -9.9762659 0 984500 -9.976266 -9.976266 -0.015108569 -0.012671858 -0.039140176 0.0064863264 -9.976266 0 984600 -9.976266 -9.976266 -0.0043645291 0.00035720547 7.3325721e-05 -0.013524118 -9.976266 0 984700 -9.976266 -9.976266 0.00067660899 0.00041962592 0.00035632285 0.0012538782 -9.976266 0 984747 -9.976266 -9.976266 -0.00024651134 0.00014328856 0.000128622 -0.0010114446 -9.976266 0 Loop time of 4.41745 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 = -9.97562381953 -9.97626603811 -9.97626603811 Force two-norm initial, final = 0.105904 3.07976e-06 Force max component initial, final = 0.103593 2.65732e-06 Final line search alpha, max atom move = 1 2.65732e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2659 | 4.2659 | 4.2659 | 0.0 | 96.57 Neigh | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.48 Comm | 0.032504 | 0.032504 | 0.032504 | 0.0 | 0.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.02 Other | | 0.09693 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 984747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984747 -9.9710031 -9.9710031 10.64519 -1.9392732 0.15553187 33.71931 -9.9710031 0 984800 -9.971457 -9.971457 0.24185279 0.81377705 4.2560237 -4.3442424 -9.971457 0 984900 -9.9714743 -9.9714743 0.07038518 0.13002245 0.20137632 -0.12024323 -9.9714743 0 985000 -9.9714755 -9.9714755 0.0375935 -0.015290602 0.28841466 -0.16034356 -9.9714755 0 985100 -9.9714761 -9.9714761 -0.11787379 -0.25087473 0.35073214 -0.45347877 -9.9714761 0 985200 -9.9714765 -9.9714765 -0.00059558184 0.00075860805 0.00094284544 -0.003488199 -9.9714765 0 985300 -9.9714765 -9.9714765 -7.2955662e-05 0.00012412819 -1.1143681e-05 -0.0003318515 -9.9714765 0 985400 -9.9714765 -9.9714765 -8.1720992e-05 0.00021972016 0.00026847856 -0.0007333617 -9.9714765 0 985459 -9.9714765 -9.9714765 -2.0133734e-07 -2.2111909e-07 -1.8084481e-07 -2.0204813e-07 -9.9714765 0 Loop time of 5.47268 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97100311214 -9.97147645257 -9.97147645257 Force two-norm initial, final = 0.0906303 2.29178e-08 Force max component initial, final = 0.088635 7.42757e-09 Final line search alpha, max atom move = 0.5 3.71378e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2871 | 5.2871 | 5.2871 | 0.0 | 96.61 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.44 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 0.74 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.02 Other | | 0.1204 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 985459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985459 -9.9672035 -9.9672035 8.802244 -1.8530092 0.28080377 27.978937 -9.9672035 0 985500 -9.9675133 -9.9675133 0.66869589 0.4712806 0.54558053 0.98922653 -9.9675133 0 985600 -9.9675254 -9.9675254 0.5376123 0.33559679 0.69295534 0.58428476 -9.9675254 0 985700 -9.9675275 -9.9675275 0.021577488 0.11486907 0.10845404 -0.15859065 -9.9675275 0 985800 -9.9675322 -9.9675322 0.066965513 0.10046791 -0.11062628 0.2110549 -9.9675322 0 985900 -9.9675326 -9.9675326 0.011590034 0.034195782 0.060517217 -0.059942896 -9.9675326 0 986000 -9.9675326 -9.9675326 -0.016505127 -0.013348154 -0.01339886 -0.022768368 -9.9675326 0 986100 -9.9675326 -9.9675326 -0.00034992942 -0.0032408357 -0.0022273102 0.0044183576 -9.9675326 0 986200 -9.9675326 -9.9675326 -0.00079401568 -0.0013619417 -0.0009705507 -4.9554691e-05 -9.9675326 0 986300 -9.9675326 -9.9675326 0.0022534421 0.001932502 0.0020832714 0.0027445529 -9.9675326 0 986400 -9.9675326 -9.9675326 -1.6635638e-05 0.00010002908 9.2869076e-06 -0.0001592229 -9.9675326 0 986500 -9.9675326 -9.9675326 -3.8786016e-06 5.6765425e-06 -2.9291224e-05 1.1978877e-05 -9.9675326 0 986600 -9.9675326 -9.9675326 2.3436754e-06 4.2656819e-06 5.5549511e-06 -2.7896067e-06 -9.9675326 0 Loop time of 8.82752 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96720352859 -9.96753263762 -9.96753263762 Force two-norm initial, final = 0.0752432 2.07149e-08 Force max component initial, final = 0.0735786 1.46133e-08 Final line search alpha, max atom move = 1 1.46133e-08 Iterations, force evaluations = 1141 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5459 | 8.5459 | 8.5459 | 0.0 | 96.81 Neigh | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.24 Comm | 0.064019 | 0.064019 | 0.064019 | 0.0 | 0.73 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.02 Other | | 0.1944 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 986600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986600 -9.9641792 -9.9641792 6.8874361 -1.8389914 0.20317754 22.298122 -9.9641792 0 986700 -9.9643902 -9.9643902 0.084252611 0.33294265 -0.061453502 -0.01873132 -9.9643902 0 986800 -9.9643909 -9.9643909 -0.0035717266 -0.10291405 0.0011430228 0.09105585 -9.9643909 0 986900 -9.9643911 -9.9643911 -0.071333616 0.024506302 -0.12903247 -0.10947468 -9.9643911 0 987000 -9.9643913 -9.9643913 -0.0026609293 -0.0032855574 0.0052282412 -0.0099254717 -9.9643913 0 987100 -9.9643913 -9.9643913 -0.00066956485 0.0024773196 -0.0015811253 -0.0029048889 -9.9643913 0 987173 -9.9643913 -9.9643913 -0.00060483048 0.00034442744 -0.00093829507 -0.0012206238 -9.9643913 0 Loop time of 4.46233 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96417921806 -9.96439129571 -9.96439129571 Force two-norm initial, final = 0.060039 4.15866e-06 Force max component initial, final = 0.0586615 3.2112e-06 Final line search alpha, max atom move = 1 3.2112e-06 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3168 | 4.3168 | 4.3168 | 0.0 | 96.74 Neigh | 0.013788 | 0.013788 | 0.013788 | 0.0 | 0.31 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 0.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.09825 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 987173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987173 -9.9618891 -9.9618891 5.2294302 -1.4400474 0.2570432 16.871295 -9.9618891 0 987200 -9.9620015 -9.9620015 -0.017263042 -0.08097025 -0.087118881 0.11630001 -9.9620015 0 987300 -9.9620121 -9.9620121 0.060347165 0.079913754 0.050932098 0.050195643 -9.9620121 0 987400 -9.9620123 -9.9620123 -0.015994545 -0.015261294 -0.030454102 -0.0022682392 -9.9620123 0 987500 -9.9620123 -9.9620123 -0.01933816 -0.038819992 -0.013364682 -0.0058298071 -9.9620123 0 987600 -9.9620123 -9.9620123 -0.00093907071 -0.00082820196 -0.00098143695 -0.0010075732 -9.9620123 0 987700 -9.9620123 -9.9620123 -0.00053292548 -0.00087830986 -0.00088103453 0.00016056796 -9.9620123 0 987800 -9.9620123 -9.9620123 -0.00025141496 -0.00021399416 -0.00011492583 -0.00042532489 -9.9620123 0 987900 -9.9620123 -9.9620123 -0.0016948547 -0.0020695244 -0.0015099579 -0.0015050817 -9.9620123 0 987952 -9.9620123 -9.9620123 -3.5946113e-05 0.00022910953 -0.00019351201 -0.00014343586 -9.9620123 0 Loop time of 5.9879 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96188909331 -9.96201232821 -9.96201232821 Force two-norm initial, final = 0.0454424 8.77675e-07 Force max component initial, final = 0.0443982 6.03076e-07 Final line search alpha, max atom move = 1 6.03076e-07 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7971 | 5.7971 | 5.7971 | 0.0 | 96.81 Neigh | 0.014151 | 0.014151 | 0.014151 | 0.0 | 0.24 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 0.73 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.02 Other | | 0.1317 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 987952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987952 -9.9603038 -9.9603038 3.4978511 -1.0837659 -0.0023955648 11.579715 -9.9603038 0 988000 -9.960361 -9.960361 -0.09119913 0.25369635 -0.37208706 -0.15520667 -9.960361 0 988100 -9.9603631 -9.9603631 0.0066912668 0.0076822982 0.0080975927 0.0042939095 -9.9603631 0 988200 -9.9603631 -9.9603631 -0.00038157549 -0.0021471582 -0.0024880035 0.0034904353 -9.9603631 0 988300 -9.9603631 -9.9603631 -2.6494798e-05 -1.7737014e-05 -4.1003846e-06 -5.7646994e-05 -9.9603631 0 988400 -9.9603631 -9.9603631 -1.308632e-05 -6.5898543e-07 -3.7814095e-05 -7.8587984e-07 -9.9603631 0 988500 -9.9603631 -9.9603631 -6.5744014e-06 2.946367e-06 -1.4401003e-05 -8.2685679e-06 -9.9603631 0 988600 -9.9603631 -9.9603631 -5.1604697e-06 -3.4850546e-07 -8.284088e-06 -6.8488157e-06 -9.9603631 0 988700 -9.9603631 -9.9603631 -1.1238109e-06 -1.7859833e-06 -2.9930893e-07 -1.2861405e-06 -9.9603631 0 988800 -9.9603631 -9.9603631 -4.6131653e-10 -2.8607516e-09 1.593565e-09 -1.1676295e-10 -9.9603631 0 988843 -9.9603631 -9.9603631 -8.7070706e-10 -1.1245504e-09 -1.5791463e-09 9.1575526e-11 -9.9603631 0 Loop time of 6.88554 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96030380394 -9.96036306828 -9.96036306828 Force two-norm initial, final = 0.031213 5.72355e-12 Force max component initial, final = 0.0304803 4.15727e-12 Final line search alpha, max atom move = 1 4.15727e-12 Iterations, force evaluations = 891 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.676 | 6.676 | 6.676 | 0.0 | 96.96 Neigh | 0.0063624 | 0.0063624 | 0.0063624 | 0.0 | 0.09 Comm | 0.049594 | 0.049594 | 0.049594 | 0.0 | 0.72 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.02 Other | | 0.1522 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 988843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988843 -9.9594046 -9.9594046 2.0317504 -0.479089 0.05401278 6.5203273 -9.9594046 0 988900 -9.9594237 -9.9594237 -0.013200114 -0.041154228 -0.0067735108 0.0083273985 -9.9594237 0 989000 -9.959424 -9.959424 -0.0041553709 0.022550859 0.011363614 -0.046380586 -9.959424 0 989100 -9.959424 -9.959424 0.0057267137 0.0033414298 0.0031658004 0.010672911 -9.959424 0 989200 -9.959424 -9.959424 -0.0010909342 -0.0028655352 -0.0024022398 0.0019949724 -9.959424 0 989300 -9.959424 -9.959424 0.0014749532 0.00025922318 0.0024120265 0.0017536099 -9.959424 0 989354 -9.959424 -9.959424 0.00032771748 0.00072759328 0.00065862272 -0.00040306354 -9.959424 0 Loop time of 4.01068 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95940461232 -9.9594239799 -9.9594239799 Force two-norm initial, final = 0.0175542 3.38979e-06 Force max component initial, final = 0.0171658 1.91569e-06 Final line search alpha, max atom move = 1 1.91569e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8864 | 3.8864 | 3.8864 | 0.0 | 96.90 Neigh | 0.0064433 | 0.0064433 | 0.0064433 | 0.0 | 0.16 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 0.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.02 Other | | 0.08837 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 989354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989354 -9.9591789 -9.9591789 0.4971272 -0.21886725 -0.025786132 1.736035 -9.9591789 0 989400 -9.9591803 -9.9591803 -0.064193454 -0.099201999 0.095530893 -0.18890926 -9.9591803 0 989500 -9.9591803 -9.9591803 0.00050399026 -0.00067297585 -0.00014991955 0.0023348662 -9.9591803 0 989574 -9.9591803 -9.9591803 -2.3418459e-06 -1.8642094e-06 -5.6966345e-06 5.3530615e-07 -9.9591803 0 Loop time of 1.68713 on 1 procs for 220 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95917893805 -9.95918029032 -9.95918029032 Force two-norm initial, final = 0.00469375 5.56262e-08 Force max component initial, final = 0.00457082 1.4999e-08 Final line search alpha, max atom move = 0.5 7.49952e-09 Iterations, force evaluations = 220 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 0.71 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Other | | 0.03712 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989574 -9.9596164 -9.9596164 -0.98854829 0.20343978 -0.10733837 -3.0617463 -9.9596164 0 989600 -9.9596202 -9.9596202 0.064040436 0.14679122 -0.00048179465 0.04581188 -9.9596202 0 989700 -9.9596205 -9.9596205 0.0090460614 -0.050031032 0.040490984 0.036678232 -9.9596205 0 989800 -9.9596206 -9.9596206 0.0068107551 0.0386257 0.0061177648 -0.024311199 -9.9596206 0 989900 -9.9596206 -9.9596206 0.0048442156 -0.024700654 -0.0014633258 0.040696627 -9.9596206 0 990000 -9.9596207 -9.9596207 -0.0016741646 -0.0042181429 -0.00018641669 -0.00061793411 -9.9596207 0 990100 -9.9596207 -9.9596207 -0.00010469276 -4.2805446e-05 -0.00015479814 -0.00011647468 -9.9596207 0 990151 -9.9596207 -9.9596207 3.0154536e-05 7.3175692e-05 8.675183e-08 1.7201163e-05 -9.9596207 0 Loop time of 4.4303 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95961643048 -9.95962066543 -9.95962066543 Force two-norm initial, final = 0.00823375 2.0985e-07 Force max component initial, final = 0.00806149 1.9266e-07 Final line search alpha, max atom move = 1 1.9266e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.298 | 4.298 | 4.298 | 0.0 | 97.01 Neigh | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.04 Comm | 0.031871 | 0.031871 | 0.031871 | 0.0 | 0.72 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.09769 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 990151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990151 -9.9607223 -9.9607223 -2.3471894 0.70795183 -0.12345979 -7.6260603 -9.9607223 0 990200 -9.9607476 -9.9607476 -0.32486163 -0.13547589 -0.22445884 -0.61465017 -9.9607476 0 990300 -9.9607489 -9.9607489 -0.10197256 -0.32585642 -0.16515226 0.18509101 -9.9607489 0 990400 -9.9607494 -9.9607494 -0.067001708 -0.10348429 0.0068805064 -0.10440134 -9.9607494 0 990500 -9.9607495 -9.9607495 -0.049860997 0.024529042 -0.14198781 -0.032124226 -9.9607495 0 990600 -9.9607497 -9.9607497 0.0059915603 0.0027218881 0.0099491832 0.0053036095 -9.9607497 0 990700 -9.9607497 -9.9607497 0.00038787914 0.00033626099 0.00039031735 0.00043705908 -9.9607497 0 990800 -9.9607497 -9.9607497 5.5640844e-05 0.00031661682 3.8450437e-05 -0.00018814473 -9.9607497 0 990865 -9.9607497 -9.9607497 2.2705467e-08 -6.2910408e-08 3.5211789e-07 -2.2109108e-07 -9.9607497 0 Loop time of 5.41126 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 = -9.96072231769 -9.96074969629 -9.96074969629 Force two-norm initial, final = 0.0205534 1.76797e-08 Force max component initial, final = 0.0200782 3.73338e-09 Final line search alpha, max atom move = 0.5 1.86669e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2472 | 5.2472 | 5.2472 | 0.0 | 96.97 Neigh | 0.0042601 | 0.0042601 | 0.0042601 | 0.0 | 0.08 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1197 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 990865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990865 -9.9625191 -9.9625191 -3.6309104 1.1148726 -0.02836081 -11.979243 -9.9625191 0 990900 -9.9625828 -9.9625828 0.13050725 -0.40784552 0.63688364 0.16248361 -9.9625828 0 991000 -9.9625885 -9.9625885 0.10793772 0.061084263 0.26210434 0.00062454953 -9.9625885 0 991100 -9.9625892 -9.9625892 -0.040022376 -0.13286912 -0.13426667 0.14706866 -9.9625892 0 991200 -9.9625893 -9.9625893 -0.015504364 -0.032844525 -0.022381593 0.008713025 -9.9625893 0 991300 -9.9625893 -9.9625893 -0.0096070784 0.012570457 -0.026733461 -0.014658231 -9.9625893 0 991400 -9.9625893 -9.9625893 -0.00024661444 -0.00079964881 0.00040499934 -0.00034519385 -9.9625893 0 991500 -9.9625893 -9.9625893 0.00040971075 6.5779173e-05 0.0015238369 -0.00036048379 -9.9625893 0 991600 -9.9625893 -9.9625893 6.6872353e-05 0.00028453862 -0.0004021934 0.00031827184 -9.9625893 0 991700 -9.9625893 -9.9625893 1.1213938e-06 2.0316312e-06 9.9520804e-06 -8.61953e-06 -9.9625893 0 991800 -9.9625893 -9.9625893 -2.2867387e-09 -2.0686827e-08 5.6334469e-09 8.1931636e-09 -9.9625893 0 991814 -9.9625893 -9.9625893 2.9663312e-08 2.9456169e-09 5.0938888e-08 3.5105431e-08 -9.9625893 0 Loop time of 7.33295 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 = -9.96251907688 -9.96258928876 -9.96258928876 Force two-norm initial, final = 0.0322989 1.65669e-10 Force max component initial, final = 0.0315359 1.34077e-10 Final line search alpha, max atom move = 1 1.34077e-10 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1074 | 7.1074 | 7.1074 | 0.0 | 96.92 Neigh | 0.0083058 | 0.0083058 | 0.0083058 | 0.0 | 0.11 Comm | 0.053115 | 0.053115 | 0.053115 | 0.0 | 0.72 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.02 Other | | 0.1628 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 991814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991814 -9.9650305 -9.9650305 -5.2315941 1.2160113 -0.26548393 -16.64531 -9.9650305 0 991900 -9.9651632 -9.9651632 0.056640601 -0.32016401 0.15654958 0.33353624 -9.9651632 0 992000 -9.9651651 -9.9651651 -0.057154297 0.10596981 -0.027483889 -0.24994881 -9.9651651 0 992100 -9.9651657 -9.9651657 0.098602313 -0.0071831441 0.10927572 0.19371436 -9.9651657 0 992200 -9.9651664 -9.9651664 -0.0011965638 0.0037902266 -0.0055219851 -0.0018579328 -9.9651664 0 992300 -9.9651664 -9.9651664 0.0016467505 0.0033493917 -0.0016867205 0.0032775803 -9.9651664 0 992400 -9.9651664 -9.9651664 -0.00059945435 -0.0038794424 -0.0051371439 0.0072182233 -9.9651664 0 992500 -9.9651664 -9.9651664 -0.00013846951 -0.0017039851 -0.00011457616 0.0014031528 -9.9651664 0 992600 -9.9651664 -9.9651664 0.00049686519 0.00064973992 0.00017132941 0.00066952625 -9.9651664 0 992632 -9.9651664 -9.9651664 -0.0003704225 -0.00056061794 -0.00026544957 -0.00028519998 -9.9651664 0 Loop time of 6.22034 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.965030535 -9.96516637116 -9.96516637116 Force two-norm initial, final = 0.0447903 1.80142e-06 Force max component initial, final = 0.0438115 1.47517e-06 Final line search alpha, max atom move = 1 1.47517e-06 Iterations, force evaluations = 818 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0259 | 6.0259 | 6.0259 | 0.0 | 96.87 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 0.17 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 0.73 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.02 Other | | 0.1373 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 992632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992632 -9.9682939 -9.9682939 -6.6462779 1.4463329 -0.2981042 -21.087062 -9.9682939 0 992700 -9.968509 -9.968509 -0.22174611 -0.17031936 0.22079067 -0.71570965 -9.968509 0 992800 -9.9685156 -9.9685156 0.027397774 -0.16367536 0.15252408 0.093344606 -9.9685156 0 992900 -9.9685161 -9.9685161 -0.0033004289 -0.062177189 -0.07121148 0.12348738 -9.9685161 0 993000 -9.9685162 -9.9685162 -0.00010697184 -0.017542202 -0.018025205 0.035246491 -9.9685162 0 993100 -9.9685162 -9.9685162 0.0045319862 0.0047970318 0.017829188 -0.0090302612 -9.9685162 0 993200 -9.9685162 -9.9685162 -0.00020265936 -0.0040245929 -0.0019079489 0.0053245638 -9.9685162 0 993300 -9.9685162 -9.9685162 -0.021755853 -0.024550405 -0.0080287583 -0.032688395 -9.9685162 0 993400 -9.9685162 -9.9685162 -0.00050265355 -0.00029483045 -0.00073623266 -0.00047689753 -9.9685162 0 993500 -9.9685162 -9.9685162 -1.4646902e-07 -1.7139825e-07 2.2335175e-06 -2.5015263e-06 -9.9685162 0 993600 -9.9685162 -9.9685162 5.5497841e-06 1.8305796e-05 3.0325458e-06 -4.6889892e-06 -9.9685162 0 993689 -9.9685162 -9.9685162 -5.8840178e-12 -5.5695938e-08 5.756148e-08 -1.8831939e-09 -9.9685162 0 Loop time of 8.11463 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 = -9.96829394011 -9.96851619365 -9.96851619365 Force two-norm initial, final = 0.0567193 7.28543e-10 Force max component initial, final = 0.0554881 1.75503e-10 Final line search alpha, max atom move = 0.5 8.77517e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8619 | 7.8619 | 7.8619 | 0.0 | 96.89 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 0.16 Comm | 0.058833 | 0.058833 | 0.058833 | 0.0 | 0.73 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.02 Other | | 0.179 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 993689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993689 -9.9723496 -9.9723496 -8.003886 1.5582568 -0.19653153 -25.373383 -9.9723496 0 993700 -9.9726115 -9.9726115 -0.35399743 0.49138085 -2.1073033 0.55393015 -9.9726115 0 993800 -9.9726683 -9.9726683 0.27053783 0.29551751 0.15898009 0.3571159 -9.9726683 0 993900 -9.9726791 -9.9726791 -0.03518304 -0.057399362 -0.012590911 -0.035558848 -9.9726791 0 994000 -9.9726792 -9.9726792 0.010424975 0.093291548 -0.00765702 -0.054359603 -9.9726792 0 994100 -9.9726793 -9.9726793 0.0015163789 -0.037735582 0.015846804 0.026437915 -9.9726793 0 994200 -9.9726793 -9.9726793 -0.0098889796 -0.020158117 -0.017056252 0.0075474296 -9.9726793 0 994300 -9.9726793 -9.9726793 -0.0018307395 -0.0010100685 -0.0029126211 -0.0015695288 -9.9726793 0 994394 -9.9726793 -9.9726793 -7.2560322e-08 -1.8205493e-07 2.1285272e-07 -2.4847876e-07 -9.9726793 0 Loop time of 5.46426 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 = -9.97234963174 -9.97267926436 -9.97267926436 Force two-norm initial, final = 0.0682164 7.48422e-08 Force max component initial, final = 0.0667451 1.66043e-08 Final line search alpha, max atom move = 1 1.66043e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2859 | 5.2859 | 5.2859 | 0.0 | 96.74 Neigh | 0.016738 | 0.016738 | 0.016738 | 0.0 | 0.31 Comm | 0.040286 | 0.040286 | 0.040286 | 0.0 | 0.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.02 Other | | 0.1204 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 994394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994394 -9.9772402 -9.9772402 -9.3615592 1.5791752 -0.13675668 -29.527096 -9.9772402 0 994400 -9.9775447 -9.9775447 -0.90821238 -0.42314196 -2.5694073 0.26791209 -9.9775447 0 994500 -9.9776856 -9.9776856 0.026790947 0.56639723 -0.59535783 0.10933344 -9.9776856 0 994600 -9.9776973 -9.9776973 0.31166393 0.3229674 0.26377012 0.34825426 -9.9776973 0 994700 -9.9776976 -9.9776976 0.0060440672 0.01280926 0.0094432666 -0.0041203252 -9.9776976 0 994800 -9.9776976 -9.9776976 0.0016365248 -0.0048657242 -0.0042727011 0.014048 -9.9776976 0 994900 -9.9776976 -9.9776976 0.0011465038 0.00087083495 -8.6156198e-05 0.0026548328 -9.9776976 0 995000 -9.9776976 -9.9776976 0.00054910456 0.00063157443 0.00044259275 0.00057314649 -9.9776976 0 995094 -9.9776976 -9.9776976 -2.6402783e-05 -0.00012032893 -3.5606275e-05 7.6726854e-05 -9.9776976 0 Loop time of 5.38676 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97724016067 -9.97769761189 -9.97769761189 Force two-norm initial, final = 0.0793502 3.90286e-07 Force max component initial, final = 0.0776408 3.16239e-07 Final line search alpha, max atom move = 1 3.16239e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2016 | 5.2016 | 5.2016 | 0.0 | 96.56 Neigh | 0.024807 | 0.024807 | 0.024807 | 0.0 | 0.46 Comm | 0.040029 | 0.040029 | 0.040029 | 0.0 | 0.74 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.02 Other | | 0.1193 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 995094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995094 -9.9829891 -9.9829891 -10.877473 1.1796759 -0.24992141 -33.562173 -9.9829891 0 995100 -9.9833905 -9.9833905 -0.91058418 -0.34325429 -2.7761544 0.38765613 -9.9833905 0 995200 -9.983592 -9.983592 0.033134847 -1.3853934 0.49050284 0.99429509 -9.983592 0 995300 -9.9835928 -9.9835928 -0.02987948 0.044890327 -0.086423901 -0.048104865 -9.9835928 0 995400 -9.9835928 -9.9835928 0.00050317858 -0.00055740838 0.0018350758 0.00023186828 -9.9835928 0 995500 -9.9835928 -9.9835928 0.00080727573 0.001800609 0.00034319506 0.00027802318 -9.9835928 0 995600 -9.9835928 -9.9835928 4.2540821e-05 4.9430511e-05 9.7475455e-05 -1.9283502e-05 -9.9835928 0 995700 -9.9835928 -9.9835928 1.1284272e-06 1.5555705e-06 2.2209163e-06 -3.9120509e-07 -9.9835928 0 995800 -9.9835928 -9.9835928 2.0319698e-10 1.1673608e-09 -1.7750829e-10 -3.802616e-10 -9.9835928 0 Loop time of 5.488 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 = -9.98298907568 -9.98359281077 -9.98359281077 Force two-norm initial, final = 0.0901183 3.9699e-11 Force max component initial, final = 0.0882105 7.57221e-12 Final line search alpha, max atom move = 0.5 3.7861e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2946 | 5.2946 | 5.2946 | 0.0 | 96.48 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.57 Comm | 0.040877 | 0.040877 | 0.040877 | 0.0 | 0.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 995800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995800 -9.9895918 -9.9895918 -12.105769 0.63328635 0.059096465 -37.009691 -9.9895918 0 995900 -9.9903377 -9.9903377 -0.21820966 -0.25719746 -0.039015545 -0.35841597 -9.9903377 0 996000 -9.9903414 -9.9903414 0.01784621 0.011551177 0.24323235 -0.2012449 -9.9903414 0 996100 -9.9903436 -9.9903436 0.077647332 0.13331212 0.074948019 0.02468186 -9.9903436 0 996200 -9.9903452 -9.9903452 -7.312943e-06 -0.012085744 0.0045013699 0.0075624352 -9.9903452 0 996300 -9.9903452 -9.9903452 -0.0030946555 -0.0097769498 -0.019041399 0.019534383 -9.9903452 0 996400 -9.9903452 -9.9903452 -6.6913764e-05 -0.00016849234 -0.00022374953 0.00019150058 -9.9903452 0 996500 -9.9903452 -9.9903452 -5.8895389e-05 -0.00035831936 -5.7057823e-05 0.00023869102 -9.9903452 0 996507 -9.9903452 -9.9903452 2.5565644e-07 -6.6906508e-07 6.1026933e-07 8.2576506e-07 -9.9903452 0 Loop time of 5.50964 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.98959175601 -9.99034521701 -9.99034521701 Force two-norm initial, final = 0.0993347 8.46401e-08 Force max component initial, final = 0.0972206 2.09295e-08 Final line search alpha, max atom move = 0.5 1.04648e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3263 | 5.3263 | 5.3263 | 0.0 | 96.67 Neigh | 0.0205 | 0.0205 | 0.0205 | 0.0 | 0.37 Comm | 0.040973 | 0.040973 | 0.040973 | 0.0 | 0.74 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.02 Other | | 0.1208 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 996507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996507 -9.9969745 -9.9969745 -13.192109 -0.33968997 0.46129049 -39.697927 -9.9969745 0 996600 -9.9978578 -9.9978578 -0.50783912 -0.43880195 -0.37996395 -0.70475147 -9.9978578 0 996700 -9.9978619 -9.9978619 0.072469545 0.32910831 0.076729779 -0.18842946 -9.9978619 0 996800 -9.9978621 -9.9978621 0.05207326 0.077338848 0.0066308544 0.072250078 -9.9978621 0 996900 -9.9978622 -9.9978622 -0.034509128 -0.080081051 -0.037141303 0.01369497 -9.9978622 0 997000 -9.9978623 -9.9978623 0.017835193 0.0034591904 0.0067023321 0.043344056 -9.9978623 0 997100 -9.9978623 -9.9978623 0.01540597 0.022423913 0.024064139 -0.00027014113 -9.9978623 0 997200 -9.9978623 -9.9978623 -0.0017960207 0.0023890317 -0.0014330876 -0.0063440063 -9.9978623 0 997300 -9.9978623 -9.9978623 -0.0011555922 -0.0017784547 -0.0016606183 -2.7703463e-05 -9.9978623 0 997400 -9.9978623 -9.9978623 -1.9364234e-06 -1.15712e-06 -3.6117386e-06 -1.0404118e-06 -9.9978623 0 997444 -9.9978623 -9.9978623 -2.0030997e-06 1.9188104e-06 -3.8780857e-06 -4.0500238e-06 -9.9978623 0 Loop time of 7.30316 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 = -9.99697448811 -9.99786231865 -9.99786231865 Force two-norm initial, final = 0.106551 1.84877e-08 Force max component initial, final = 0.104222 1.06334e-08 Final line search alpha, max atom move = 1 1.06334e-08 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0656 | 7.0656 | 7.0656 | 0.0 | 96.75 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.30 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 0.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.02 Other | | 0.161 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997444 -10.004914 -10.004914 -13.78213 -1.5160749 1.0703207 -40.900635 -10.004914 0 997500 -10.005847 -10.005847 0.96362664 -0.28759821 0.76248264 2.4159955 -10.005847 0 997600 -10.005879 -10.005879 0.058077452 0.1486958 0.0046188173 0.020917742 -10.005879 0 997700 -10.005879 -10.005879 -0.0016342594 0.017678917 -0.012420267 -0.010161428 -10.005879 0 997800 -10.005879 -10.005879 -1.6031861e-05 -0.00049790831 -0.00034712749 0.00079694022 -10.005879 0 997900 -10.005879 -10.005879 -0.00059427923 -0.00084399434 -0.00033893197 -0.00059991138 -10.005879 0 998000 -10.005879 -10.005879 -4.2410002e-06 -8.0808151e-07 -7.6293234e-06 -4.2855959e-06 -10.005879 0 998070 -10.005879 -10.005879 -1.9352333e-08 -9.4369081e-08 5.7248625e-08 -2.0936544e-08 -10.005879 0 Loop time of 4.90214 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0049143976 -10.005879099 -10.005879099 Force two-norm initial, final = 0.109893 4.34802e-10 Force max component initial, final = 0.107315 2.47424e-10 Final line search alpha, max atom move = 1 2.47424e-10 Iterations, force evaluations = 626 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7187 | 4.7187 | 4.7187 | 0.0 | 96.26 Neigh | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.78 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 0.76 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.1074 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998070 -10.012979 -10.012979 -13.859154 -3.2970416 1.7731116 -40.053531 -10.012979 0 998100 -10.013847 -10.013847 -1.1203824 -3.3038122 -1.3746856 1.3173506 -10.013847 0 998200 -10.013915 -10.013915 0.27191921 0.025362706 -0.067644405 0.85803932 -10.013915 0 998300 -10.013918 -10.013918 0.005249339 0.044796999 0.045899498 -0.07494848 -10.013918 0 998400 -10.013918 -10.013918 -0.094001193 -0.15438826 -0.13976356 0.012148243 -10.013918 0 998500 -10.013919 -10.013919 0.023616012 0.041397076 0.024690598 0.0047603622 -10.013919 0 998600 -10.013919 -10.013919 0.0061198577 0.0040105637 -0.0027151757 0.017064185 -10.013919 0 998700 -10.013919 -10.013919 0.00013959676 -0.000471834 0.0013585303 -0.00046790603 -10.013919 0 998776 -10.013919 -10.013919 -2.2255766e-08 -1.9808476e-07 -2.5740401e-07 3.8872147e-07 -10.013919 0 Loop time of 5.50555 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 = -10.0129790057 -10.0139185626 -10.0139185626 Force two-norm initial, final = 0.107959 7.05878e-08 Force max component initial, final = 0.105028 1.44851e-08 Final line search alpha, max atom move = 0.5 7.24253e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3028 | 5.3028 | 5.3028 | 0.0 | 96.32 Neigh | 0.040946 | 0.040946 | 0.040946 | 0.0 | 0.74 Comm | 0.041255 | 0.041255 | 0.041255 | 0.0 | 0.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1195 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 998776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998776 -10.020461 -10.020461 -12.474724 -5.1517006 3.314332 -35.586805 -10.020461 0 998800 -10.021117 -10.021117 -0.87441596 -0.84473849 0.62390593 -2.4024153 -10.021117 0 998900 -10.021208 -10.021208 -0.48079758 -1.0884703 -0.24249559 -0.11142691 -10.021208 0 999000 -10.02121 -10.02121 0.022389952 0.048911413 0.067611337 -0.049352894 -10.02121 0 999100 -10.021211 -10.021211 -0.010191551 -0.011521155 -0.021997651 0.0029441524 -10.021211 0 999200 -10.021211 -10.021211 -0.00058540519 -0.0014173319 -0.0016727239 0.0013338403 -10.021211 0 999300 -10.021211 -10.021211 -3.4729981e-05 -7.9594641e-05 0.00025842361 -0.00028301891 -10.021211 0 999338 -10.021211 -10.021211 -0.0010985525 -0.0013156984 -0.00029684625 -0.0016831128 -10.021211 0 Loop time of 4.27563 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0204611688 -10.0212106371 -10.0212106371 Force two-norm initial, final = 0.0969005 5.65464e-06 Force max component initial, final = 0.0932606 4.41135e-06 Final line search alpha, max atom move = 1 4.41135e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1283 | 4.1283 | 4.1283 | 0.0 | 96.55 Neigh | 0.021089 | 0.021089 | 0.021089 | 0.0 | 0.49 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 0.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.02 Other | | 0.09363 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999338 -10.026364 -10.026364 -10.06328 -7.3294062 4.8576688 -27.718103 -10.026364 0 999400 -10.026795 -10.026795 -0.79931165 -1.0569172 -0.19833143 -1.1426863 -10.026795 0 999500 -10.026805 -10.026805 -0.081204662 -0.04379654 -0.11811228 -0.081705167 -10.026805 0 999600 -10.026806 -10.026806 -0.049468109 -0.03380552 -0.18381508 0.069216275 -10.026806 0 999700 -10.026806 -10.026806 0.023355533 -0.015038697 -0.098613306 0.1837186 -10.026806 0 999800 -10.026806 -10.026806 1.4653637e-05 0.0026137055 -0.00048121689 -0.0020885277 -10.026806 0 999900 -10.026806 -10.026806 8.9883911e-05 0.0011530977 7.5731892e-05 -0.00095917785 -10.026806 0 1000000 -10.026806 -10.026806 -2.7500734e-06 4.1920662e-07 1.1099524e-06 -9.7793792e-06 -10.026806 0 1000100 -10.026806 -10.026806 -7.0926164e-07 1.4396368e-07 -1.5963414e-07 -2.1121144e-06 -10.026806 0 1000200 -10.026806 -10.026806 -4.5092741e-07 -1.1143812e-06 1.7845849e-07 -4.1685957e-07 -10.026806 0 1000300 -10.026806 -10.026806 -8.4476708e-08 -1.2368726e-07 -9.822232e-08 -3.1520545e-08 -10.026806 0 1000344 -10.026806 -10.026806 -2.3831102e-08 -2.4194858e-08 -1.1093823e-09 -4.6189065e-08 -10.026806 0 Loop time of 7.92212 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 = -10.0263640583 -10.0268057991 -10.0268057991 Force two-norm initial, final = 0.0778777 1.54304e-10 Force max component initial, final = 0.0726035 1.20997e-10 Final line search alpha, max atom move = 1 1.20997e-10 Iterations, force evaluations = 1006 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6581 | 7.6581 | 7.6581 | 0.0 | 96.67 Neigh | 0.030772 | 0.030772 | 0.030772 | 0.0 | 0.39 Comm | 0.057655 | 0.057655 | 0.057655 | 0.0 | 0.73 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.02 Other | | 0.1741 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000344 -10.029764 -10.029764 -5.5635227 -8.6328707 7.1611923 -15.21889 -10.029764 0 1000400 -10.029896 -10.029896 -0.27352471 -0.32369365 -0.13055044 -0.36633004 -10.029896 0 1000500 -10.029902 -10.029902 -0.0058337633 -0.0089510041 -0.018675177 0.010124892 -10.029902 0 1000600 -10.029902 -10.029902 -0.013975198 -0.013890057 0.026763212 -0.05479875 -10.029902 0 1000700 -10.029902 -10.029902 0.00033013244 -5.0396723e-05 0.00065639045 0.0003844036 -10.029902 0 1000800 -10.029902 -10.029902 0.00046609893 0.00056875467 0.00012838957 0.00070115254 -10.029902 0 Loop time of 3.50476 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0297641188 -10.0299016164 -10.0299016164 Force two-norm initial, final = 0.0503452 2.39606e-06 Force max component initial, final = 0.0398488 1.83599e-06 Final line search alpha, max atom move = 1 1.83599e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3879 | 3.3879 | 3.3879 | 0.0 | 96.67 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 0.40 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.73 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.02 Other | | 0.07675 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1000800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000800 -10.030292 -10.030292 -0.98917426 -9.775269 9.0125694 -2.2048232 -10.030292 0 1000900 -10.0303 -10.0303 0.004326999 -0.050340071 0.049336236 0.013984832 -10.0303 0 1001000 -10.0303 -10.0303 2.1294715e-05 -0.00014785832 -0.0008388018 0.0010505443 -10.0303 0 1001100 -10.0303 -10.0303 -1.8812803e-05 0.00053056497 -0.0001146626 -0.00047234078 -10.0303 0 1001160 -10.0303 -10.0303 1.0418683e-07 1.2608539e-05 -3.5837403e-06 -8.7122386e-06 -10.0303 0 Loop time of 2.81909 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 = -10.0302919711 -10.0302998935 -10.0302998935 Force two-norm initial, final = 0.0353008 5.56995e-08 Force max component initial, final = 0.0255903 3.3014e-08 Final line search alpha, max atom move = 0.5 1.6507e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7374 | 2.7374 | 2.7374 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019706 | 0.019706 | 0.019706 | 0.0 | 0.70 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Other | | 0.06142 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 1001160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001160 -10.028428 -10.028428 3.5613884 -9.0280776 9.8663629 9.8458799 -10.028428 0 1001200 -10.028478 -10.028478 -0.64175611 -1.4301523 -0.87964745 0.38453142 -10.028478 0 1001300 -10.028483 -10.028483 -0.28823148 -0.46083852 -0.6786028 0.27474689 -10.028483 0 1001400 -10.028484 -10.028484 -0.019190885 0.024959361 -0.025846406 -0.05668561 -10.028484 0 1001500 -10.028484 -10.028484 0.024628931 -0.010418675 0.05437074 0.029934729 -10.028484 0 1001600 -10.028484 -10.028484 -0.019931688 -0.01853202 0.0055531597 -0.046816205 -10.028484 0 1001700 -10.028484 -10.028484 -0.00038860297 -0.0013869984 0.00087909392 -0.00065790442 -10.028484 0 1001800 -10.028484 -10.028484 0.0015236342 0.0016743551 0.0010552232 0.0018413243 -10.028484 0 1001874 -10.028484 -10.028484 3.112717e-07 2.1900799e-07 4.1908021e-07 2.9572688e-07 -10.028484 0 Loop time of 5.53002 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 = -10.0284281097 -10.028484058 -10.028484058 Force two-norm initial, final = 0.0438698 9.32889e-08 Force max component initial, final = 0.0258279 2.57541e-08 Final line search alpha, max atom move = 0.5 1.2877e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3622 | 5.3622 | 5.3622 | 0.0 | 96.97 Neigh | 0.0068369 | 0.0068369 | 0.0068369 | 0.0 | 0.12 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.71 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1204 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 1001874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001874 -10.025165 -10.025165 6.2384312 -8.2059004 9.7587261 17.162468 -10.025165 0 1001900 -10.025305 -10.025305 -2.7409561 -2.906781 -1.134477 -4.1816104 -10.025305 0 1002000 -10.025319 -10.025319 -0.0091395573 0.014568364 -0.00049614601 -0.04149089 -10.025319 0 1002100 -10.025319 -10.025319 0.0013549675 -0.00068751317 0.019838842 -0.015086427 -10.025319 0 1002200 -10.025319 -10.025319 0.0022612672 0.0051079571 0.013567247 -0.011891403 -10.025319 0 1002300 -10.025319 -10.025319 0.00014531344 1.2966288e-05 1.0350219e-05 0.00041262382 -10.025319 0 1002400 -10.025319 -10.025319 3.4947833e-05 6.8630359e-06 5.3310825e-05 4.4669639e-05 -10.025319 0 1002409 -10.025319 -10.025319 -6.0959205e-05 -0.00010774937 2.0859663e-05 -9.5987905e-05 -10.025319 0 Loop time of 4.16023 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0251645911 -10.0253193254 -10.0253193254 Force two-norm initial, final = 0.0569252 3.97568e-07 Force max component initial, final = 0.0449328 2.82217e-07 Final line search alpha, max atom move = 1 2.82217e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0205 | 4.0205 | 4.0205 | 0.0 | 96.64 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.41 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 0.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.02 Other | | 0.09096 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 1002409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002409 -10.021429 -10.021429 7.4232487 -6.9916692 9.0174228 20.243993 -10.021429 0 1002500 -10.021626 -10.021626 0.44827891 0.15184976 0.82932256 0.3636644 -10.021626 0 1002600 -10.021633 -10.021633 -0.069201311 0.28894064 -0.31946716 -0.1770774 -10.021633 0 1002700 -10.021635 -10.021635 -0.009691037 -0.087600377 -0.24957957 0.30810684 -10.021635 0 1002800 -10.021636 -10.021636 0.012135697 0.11616999 0.09193593 -0.17169883 -10.021636 0 1002900 -10.021636 -10.021636 -0.0040062762 -0.01293842 -0.010998515 0.011918106 -10.021636 0 1003000 -10.021636 -10.021636 6.5750307e-05 0.00026763811 0.00019842051 -0.0002688077 -10.021636 0 1003039 -10.021636 -10.021636 -3.4499855e-06 -8.4974322e-06 -1.3420878e-05 1.1568354e-05 -10.021636 0 Loop time of 4.93025 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 = -10.0214288013 -10.0216360564 -10.0216360564 Force two-norm initial, final = 0.062051 6.36888e-08 Force max component initial, final = 0.0530114 3.51487e-08 Final line search alpha, max atom move = 1 3.51487e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7718 | 4.7718 | 4.7718 | 0.0 | 96.79 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 0.27 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.01 Other | | 0.1087 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 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 : 1003039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003039 -10.017845 -10.017845 7.4353118 -5.6004452 7.8262107 20.08017 -10.017845 0 1003100 -10.018035 -10.018035 0.15995433 0.50430423 0.17608982 -0.20053107 -10.018035 0 1003200 -10.01804 -10.01804 0.069797343 -0.13395648 0.13009279 0.21325572 -10.01804 0 1003300 -10.018042 -10.018042 -0.082842674 -0.084595082 -0.054711917 -0.10922102 -10.018042 0 1003400 -10.018044 -10.018044 -0.030491085 0.0047850921 -0.067921032 -0.028337316 -10.018044 0 1003500 -10.018044 -10.018044 -0.025938936 -0.013968038 -0.018622022 -0.045226747 -10.018044 0 1003600 -10.018044 -10.018044 -0.0090919021 -0.0035302913 -0.0035824609 -0.020162954 -10.018044 0 1003700 -10.018044 -10.018044 -0.00055410474 -6.8169676e-05 -0.00012881741 -0.0014653272 -10.018044 0 1003745 -10.018044 -10.018044 -3.4246364e-07 -4.1595205e-06 7.035326e-06 -3.9031964e-06 -10.018044 0 Loop time of 5.41699 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 = -10.0178453369 -10.0180436104 -10.0180436104 Force two-norm initial, final = 0.0595174 3.07128e-07 Force max component initial, final = 0.0525952 6.4681e-08 Final line search alpha, max atom move = 0.5 3.23405e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2432 | 5.2432 | 5.2432 | 0.0 | 96.79 Neigh | 0.015918 | 0.015918 | 0.015918 | 0.0 | 0.29 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.72 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.1176 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1003745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003745 -10.014778 -10.014778 6.3905375 -4.2972021 6.1012504 17.367564 -10.014778 0 1003800 -10.014923 -10.014923 -0.19287628 -0.049100431 -0.28854543 -0.24098299 -10.014923 0 1003900 -10.014927 -10.014927 -0.056248728 -0.07974403 -0.046179814 -0.042822341 -10.014927 0 1004000 -10.014927 -10.014927 0.012756301 0.022754648 0.010156314 0.0053579416 -10.014927 0 1004100 -10.014927 -10.014927 0.0013339101 0.0013115577 0.0014935742 0.0011965984 -10.014927 0 1004200 -10.014927 -10.014927 -0.0047489389 0.0047001407 -0.010512704 -0.0084342536 -10.014927 0 1004300 -10.014927 -10.014927 -0.00022600686 0.00017863358 -0.00052329043 -0.00033336372 -10.014927 0 1004400 -10.014927 -10.014927 -0.00053626635 -0.0010659481 0.00050767246 -0.0010505234 -10.014927 0 1004500 -10.014927 -10.014927 8.2182044e-06 0.00019268716 -0.00017161141 3.578864e-06 -10.014927 0 1004600 -10.014927 -10.014927 1.0024578e-05 2.1515898e-05 4.2746451e-06 4.2831905e-06 -10.014927 0 1004700 -10.014927 -10.014927 1.3040973e-09 1.162676e-08 -4.4588456e-09 -3.2556223e-09 -10.014927 0 1004800 -10.014927 -10.014927 -8.9555066e-10 -8.7852379e-09 2.3949169e-08 -1.7850584e-08 -10.014927 0 1004812 -10.014927 -10.014927 2.4637596e-11 -4.9714379e-10 8.3371889e-10 -2.6266232e-10 -10.014927 0 Loop time of 8.18336 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 = -10.0147780697 -10.0149268581 -10.0149268581 Force two-norm initial, final = 0.0505727 1.03337e-11 Force max component initial, final = 0.0455015 2.64248e-12 Final line search alpha, max atom move = 0.5 1.32124e-12 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9327 | 7.9327 | 7.9327 | 0.0 | 96.94 Neigh | 0.010746 | 0.010746 | 0.010746 | 0.0 | 0.13 Comm | 0.058893 | 0.058893 | 0.058893 | 0.0 | 0.72 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.1795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004812 -10.012415 -10.012415 4.940769 -3.1846972 4.5003673 13.506637 -10.012415 0 1004900 -10.012505 -10.012505 -0.36918467 -0.39980515 0.15969106 -0.86743993 -10.012505 0 1005000 -10.012506 -10.012506 -0.005588325 -0.026825359 -0.0077617319 0.017822116 -10.012506 0 1005100 -10.012506 -10.012506 -0.01169444 -0.0018152928 -0.0034258051 -0.029842222 -10.012506 0 1005200 -10.012506 -10.012506 0.00089581753 0.007248635 -0.00031599026 -0.0042451921 -10.012506 0 1005300 -10.012506 -10.012506 2.0746745e-05 -7.6742947e-05 0.00020883119 -6.9848007e-05 -10.012506 0 1005378 -10.012506 -10.012506 6.4516791e-07 4.3028457e-06 -2.4074047e-06 4.0062707e-08 -10.012506 0 Loop time of 4.48374 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0124150997 -10.0125055876 -10.0125055876 Force two-norm initial, final = 0.0390382 1.31692e-08 Force max component initial, final = 0.035394 1.12782e-08 Final line search alpha, max atom move = 1 1.12782e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3439 | 4.3439 | 4.3439 | 0.0 | 96.88 Neigh | 0.0080357 | 0.0080357 | 0.0080357 | 0.0 | 0.18 Comm | 0.032213 | 0.032213 | 0.032213 | 0.0 | 0.72 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.09876 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 1005378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005378 -10.010858 -10.010858 3.1852772 -1.9768926 2.7090668 8.8236574 -10.010858 0 1005400 -10.010894 -10.010894 0.5155098 0.21864694 -0.31407117 1.6419536 -10.010894 0 1005500 -10.010897 -10.010897 0.11740604 0.32400352 0.33998934 -0.31177473 -10.010897 0 1005600 -10.010898 -10.010898 0.035840721 0.12352474 -0.0042661606 -0.011736413 -10.010898 0 1005700 -10.010898 -10.010898 0.011859983 0.045346898 0.022182421 -0.03194937 -10.010898 0 1005800 -10.010898 -10.010898 0.0044623565 0.0056771484 0.0083872607 -0.00067733956 -10.010898 0 1005900 -10.010898 -10.010898 -0.0059224546 -0.0061831732 -0.0049808625 -0.006603328 -10.010898 0 1006000 -10.010898 -10.010898 0.0014219597 0.00046133763 -0.0038031983 0.0076077398 -10.010898 0 1006100 -10.010898 -10.010898 -0.001899986 -0.00066685768 -0.0024855295 -0.002547571 -10.010898 0 1006200 -10.010898 -10.010898 -0.00030018124 -0.00021678733 -0.00045861861 -0.00022513778 -10.010898 0 1006300 -10.010898 -10.010898 -8.0356467e-06 -9.057299e-06 -8.986045e-06 -6.0635959e-06 -10.010898 0 1006383 -10.010898 -10.010898 2.8050463e-09 1.3357075e-09 -5.2960242e-09 1.2375456e-08 -10.010898 0 Loop time of 7.83765 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0108580864 -10.0108977242 -10.0108977242 Force two-norm initial, final = 0.0252847 4.72396e-11 Force max component initial, final = 0.0231264 3.24351e-11 Final line search alpha, max atom move = 0.5 1.62175e-11 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5959 | 7.5959 | 7.5959 | 0.0 | 96.92 Neigh | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.14 Comm | 0.056142 | 0.056142 | 0.056142 | 0.0 | 0.72 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.02 Other | | 0.1731 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1006383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006383 -10.010146 -10.010146 1.4038599 -1.0900703 1.235869 4.0657809 -10.010146 0 1006400 -10.010153 -10.010153 0.1049873 0.68347303 -0.40540161 0.036890466 -10.010153 0 1006500 -10.010154 -10.010154 0.037720075 -0.050551518 0.057343273 0.10636847 -10.010154 0 1006600 -10.010154 -10.010154 0.014473557 0.01083277 -0.011235119 0.04382302 -10.010154 0 1006700 -10.010154 -10.010154 0.0031492303 0.014270419 -0.0048385558 1.5827398e-05 -10.010154 0 1006800 -10.010154 -10.010154 0.0049157263 0.0060511495 0.0077537454 0.00094228392 -10.010154 0 1006900 -10.010154 -10.010154 0.0006543239 0.00087011852 0.00099709436 9.575882e-05 -10.010154 0 1007000 -10.010154 -10.010154 0.00032428373 0.00060554753 0.00034052067 2.6782992e-05 -10.010154 0 1007094 -10.010154 -10.010154 2.5845147e-06 -6.13907e-05 -3.6959244e-05 0.00010610349 -10.010154 0 Loop time of 5.52247 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 = -10.0101456087 -10.0101541543 -10.0101541543 Force two-norm initial, final = 0.0117489 3.85757e-07 Force max component initial, final = 0.0106575 2.78122e-07 Final line search alpha, max atom move = 0.5 1.39061e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.356 | 5.356 | 5.356 | 0.0 | 96.99 Neigh | 0.0047598 | 0.0047598 | 0.0047598 | 0.0 | 0.09 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.72 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.02 Other | | 0.121 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1007094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007094 -10.010296 -10.010296 -0.32342299 0.0345951 -0.24743922 -0.75742484 -10.010296 0 1007100 -10.010296 -10.010296 -0.023001139 -0.035761073 -0.018206312 -0.015036033 -10.010296 0 1007200 -10.010296 -10.010296 -0.0007124464 -0.00066636194 -0.0015320501 6.1072876e-05 -10.010296 0 1007300 -10.010296 -10.010296 -0.00016451701 -0.0002998596 -1.1970904e-05 -0.00018172053 -10.010296 0 1007379 -10.010296 -10.010296 0.00032193997 -0.0001348555 0.0010215913 7.9084108e-05 -10.010296 0 Loop time of 2.2037 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0102957883 -10.0102960535 -10.0102960535 Force two-norm initial, final = 0.00212981 2.80905e-06 Force max component initial, final = 0.00198551 2.67797e-06 Final line search alpha, max atom move = 1 2.67797e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1391 | 2.1391 | 2.1391 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 0.70 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02 Other | | 0.04865 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 1007379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007379 -10.011304 -10.011304 -1.8382388 1.5281816 -1.6776396 -5.3652584 -10.011304 0 1007400 -10.011317 -10.011317 -0.67509 -0.61775454 -1.8467724 0.43925696 -10.011317 0 1007500 -10.011319 -10.011319 -0.0083010789 -0.011987487 -0.0057639785 -0.0071517709 -10.011319 0 1007600 -10.011319 -10.011319 0.00014666424 0.00078913566 0.0001059824 -0.00045512535 -10.011319 0 1007700 -10.011319 -10.011319 -4.0105883e-05 -9.6731968e-05 -3.5629444e-05 1.2043762e-05 -10.011319 0 1007744 -10.011319 -10.011319 2.2204993e-06 2.5916262e-06 6.6605545e-06 -2.5906829e-06 -10.011319 0 Loop time of 2.81757 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0113039446 -10.0113189647 -10.0113189647 Force two-norm initial, final = 0.0155859 2.94651e-08 Force max component initial, final = 0.0140643 1.74587e-08 Final line search alpha, max atom move = 0.5 8.72937e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7279 | 2.7279 | 2.7279 | 0.0 | 96.82 Neigh | 0.0066614 | 0.0066614 | 0.0066614 | 0.0 | 0.24 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 0.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.02 Other | | 0.06203 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 1007744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007744 -10.013151 -10.013151 -3.7376698 1.9921393 -3.2033682 -10.001781 -10.013151 0 1007800 -10.013202 -10.013202 -0.1495615 -0.69618248 -0.60684011 0.8543381 -10.013202 0 1007900 -10.013203 -10.013203 -0.0059721815 0.0008219444 -0.013697652 -0.0050408372 -10.013203 0 1008000 -10.013203 -10.013203 -0.0016170536 -0.0028765135 -0.00022710343 -0.0017475439 -10.013203 0 1008033 -10.013203 -10.013203 9.6405639e-05 9.7872458e-05 9.940342e-05 9.1941039e-05 -10.013203 0 Loop time of 2.28849 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0131508375 -10.0132025636 -10.0132025636 Force two-norm initial, final = 0.0285964 7.21915e-07 Force max component initial, final = 0.0262165 2.60523e-07 Final line search alpha, max atom move = 1 2.60523e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2094 | 2.2094 | 2.2094 | 0.0 | 96.54 Neigh | 0.011538 | 0.011538 | 0.011538 | 0.0 | 0.50 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 0.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Other | | 0.05012 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 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 : 1008033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008033 -10.015769 -10.015769 -4.9964652 3.269558 -4.5407288 -13.718225 -10.015769 0 1008100 -10.015869 -10.015869 1.1512906 0.52405665 1.7927771 1.137038 -10.015869 0 1008200 -10.01587 -10.01587 -0.021431392 0.06717703 -0.13703335 0.005562143 -10.01587 0 1008300 -10.01587 -10.01587 0.0445827 0.051762866 0.080660818 0.0013244162 -10.01587 0 1008400 -10.015871 -10.015871 0.0035148667 -0.0099069958 0.0059973852 0.014454211 -10.015871 0 1008500 -10.015871 -10.015871 0.0039176178 0.0042845491 0.0053912598 0.0020770446 -10.015871 0 1008600 -10.015871 -10.015871 -0.00020188647 0.001213635 0.00073650859 -0.002555803 -10.015871 0 1008681 -10.015871 -10.015871 -0.00049418488 -0.00036458537 -0.0011259719 8.0026021e-06 -10.015871 0 Loop time of 4.97479 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0157689369 -10.0158705258 -10.0158705258 Force two-norm initial, final = 0.0396439 3.23102e-06 Force max component initial, final = 0.035953 2.95051e-06 Final line search alpha, max atom move = 1 2.95051e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8152 | 4.8152 | 4.8152 | 0.0 | 96.79 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 0.29 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 0.72 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.1081 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 1008681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008681 -10.019026 -10.019026 -6.1107444 4.3571511 -5.9242769 -16.765107 -10.019026 0 1008700 -10.019162 -10.019162 -0.24894381 0.13195377 -1.1987273 0.31994215 -10.019162 0 1008800 -10.019181 -10.019181 -0.0018598248 0.034008037 0.008610008 -0.048197519 -10.019181 0 1008900 -10.019181 -10.019181 -0.018600709 -0.02745584 -0.039829014 0.011482726 -10.019181 0 1009000 -10.019181 -10.019181 -0.051922513 -0.045116292 -0.040744203 -0.069907044 -10.019181 0 1009100 -10.019181 -10.019181 0.0042447048 0.013274733 0.0032523957 -0.0037930142 -10.019181 0 1009200 -10.019181 -10.019181 -6.1500665e-05 0.00011128111 0.00016379626 -0.00045957937 -10.019181 0 1009300 -10.019181 -10.019181 -0.00015469383 -8.5810211e-05 -0.00011781532 -0.00026045596 -10.019181 0 1009387 -10.019181 -10.019181 -2.1407071e-08 -2.7749616e-07 4.6767192e-07 -2.5439698e-07 -10.019181 0 Loop time of 5.46829 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 = -10.0190257512 -10.0191814106 -10.0191814106 Force two-norm initial, final = 0.0489683 3.72707e-08 Force max component initial, final = 0.0439301 8.2767e-09 Final line search alpha, max atom move = 0.5 4.13835e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2931 | 5.2931 | 5.2931 | 0.0 | 96.80 Neigh | 0.014445 | 0.014445 | 0.014445 | 0.0 | 0.26 Comm | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.02 Other | | 0.1199 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009387 -10.022688 -10.022688 -6.7313855 5.5015302 -7.2323301 -18.463357 -10.022688 0 1009400 -10.022845 -10.022845 -0.24192191 0.89265065 -0.76629646 -0.85211993 -10.022845 0 1009500 -10.022878 -10.022878 -0.049511874 -0.014604539 0.090380072 -0.22431116 -10.022878 0 1009600 -10.022879 -10.022879 -0.034929284 -0.060665409 -0.12663472 0.082512276 -10.022879 0 1009700 -10.022879 -10.022879 0.13857949 0.15543434 0.098920651 0.16138349 -10.022879 0 1009800 -10.02288 -10.02288 -0.012856284 0.011567507 -0.018386347 -0.031750011 -10.02288 0 1009900 -10.02288 -10.02288 -0.0044578161 0.015874566 0.012649944 -0.041897959 -10.02288 0 1010000 -10.02288 -10.02288 0.00068598306 0.00039428969 0.0033249029 -0.0016612434 -10.02288 0 1010100 -10.02288 -10.02288 0.00053305133 0.0018715074 -0.0010831321 0.00081077867 -10.02288 0 1010132 -10.02288 -10.02288 0.00088547964 0.00044966293 0.002330557 -0.00012378099 -10.02288 0 Loop time of 5.74781 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0226875432 -10.0228795413 -10.0228795413 Force two-norm initial, final = 0.0550016 6.53086e-06 Force max component initial, final = 0.0483688 6.10442e-06 Final line search alpha, max atom move = 1 6.10442e-06 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5562 | 5.5562 | 5.5562 | 0.0 | 96.67 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.38 Comm | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.02 Other | | 0.1263 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 1010132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010132 -10.026327 -10.026327 -6.586781 6.6270398 -8.3746244 -18.012758 -10.026327 0 1010200 -10.026512 -10.026512 -0.26059919 -0.24086237 -0.11989799 -0.42103721 -10.026512 0 1010300 -10.026515 -10.026515 -0.0072953328 -0.039337026 -0.00021587892 0.017666907 -10.026515 0 1010400 -10.026515 -10.026515 -0.061735266 -0.0046132524 -0.16164255 -0.018949994 -10.026515 0 1010500 -10.026515 -10.026515 -0.0001759646 -0.0010035108 -0.0026008614 0.0030764784 -10.026515 0 1010600 -10.026515 -10.026515 0.00026169242 0.00037079856 0.00024987547 0.00016440323 -10.026515 0 1010700 -10.026515 -10.026515 -4.288734e-05 -1.2908012e-06 -1.3037118e-05 -0.0001143341 -10.026515 0 1010800 -10.026515 -10.026515 -1.4464038e-07 -4.3333774e-07 -3.4191181e-07 3.4132841e-07 -10.026515 0 1010838 -10.026515 -10.026515 6.2831252e-10 -1.9805656e-09 1.8961163e-09 1.9693868e-09 -10.026515 0 Loop time of 5.46903 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 = -10.026327389 -10.0265153237 -10.0265153237 Force two-norm initial, final = 0.055884 8.27946e-11 Force max component initial, final = 0.0471767 1.83898e-11 Final line search alpha, max atom move = 0.5 9.19489e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2986 | 5.2986 | 5.2986 | 0.0 | 96.88 Neigh | 0.01006 | 0.01006 | 0.01006 | 0.0 | 0.18 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 1010838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010838 -10.029284 -10.029284 -5.2639862 7.8921812 -9.1510092 -14.533131 -10.029284 0 1010900 -10.029404 -10.029404 -0.19268598 0.49677489 -0.72883341 -0.34599942 -10.029404 0 1011000 -10.029406 -10.029406 -0.028180137 0.23125261 -0.29597562 -0.019817397 -10.029406 0 1011100 -10.029407 -10.029407 0.1307651 0.16755232 0.16346941 0.06127356 -10.029407 0 1011200 -10.029407 -10.029407 -0.015362795 0.030574819 0.0066986382 -0.083361843 -10.029407 0 1011300 -10.029407 -10.029407 8.114399e-05 -0.00028462877 0.00038573931 0.00014232142 -10.029407 0 1011400 -10.029407 -10.029407 -1.9403418e-05 -4.4082374e-05 3.2999317e-05 -4.7127198e-05 -10.029407 0 1011500 -10.029407 -10.029407 9.8911861e-07 2.6405839e-06 -1.0103094e-06 1.3370814e-06 -10.029407 0 1011555 -10.029407 -10.029407 1.6845885e-08 9.3343627e-09 2.0923636e-08 2.0279657e-08 -10.029407 0 Loop time of 5.5886 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0292844475 -10.0294074338 -10.0294074338 Force two-norm initial, final = 0.0502382 9.6772e-11 Force max component initial, final = 0.0380541 5.47868e-11 Final line search alpha, max atom move = 0.5 2.73934e-11 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4121 | 5.4121 | 5.4121 | 0.0 | 96.84 Neigh | 0.012653 | 0.012653 | 0.012653 | 0.0 | 0.23 Comm | 0.040326 | 0.040326 | 0.040326 | 0.0 | 0.72 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.1225 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48594 ave 48594 max 48594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48594 Ave neighs/atom = 418.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011555 -10.03065 -10.03065 -2.1485726 9.0317801 -9.2892928 -6.188205 -10.03065 0 1011600 -10.030679 -10.030679 0.34116633 0.7631915 0.031974564 0.22833293 -10.030679 0 1011700 -10.030679 -10.030679 0.0026758795 0.041205564 -0.011660267 -0.021517659 -10.030679 0 1011800 -10.030679 -10.030679 0.0033359405 0.00095900394 -0.0023352043 0.011384022 -10.030679 0 1011900 -10.030679 -10.030679 -0.003394696 -0.0047980527 -0.00021753531 -0.0051685001 -10.030679 0 1012000 -10.030679 -10.030679 -0.00022694604 -0.00032663075 -0.00064768545 0.00029347808 -10.030679 0 1012100 -10.030679 -10.030679 0.00016653239 0.00028600267 0.0002661904 -5.2595913e-05 -10.030679 0 1012136 -10.030679 -10.030679 -0.0011640673 -0.00125782 -0.0017953126 -0.00043906948 -10.030679 0 Loop time of 4.51276 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 = -10.030650388 -10.0306791719 -10.0306791719 Force two-norm initial, final = 0.037792 5.8805e-06 Force max component initial, final = 0.0243189 4.70074e-06 Final line search alpha, max atom move = 1 4.70074e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3733 | 4.3733 | 4.3733 | 0.0 | 96.91 Neigh | 0.0064123 | 0.0064123 | 0.0064123 | 0.0 | 0.14 Comm | 0.032166 | 0.032166 | 0.032166 | 0.0 | 0.71 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02 Other | | 0.1 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 1012136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012136 -10.029501 -10.029501 2.2589324 9.6225551 -8.7004357 5.8546779 -10.029501 0 1012200 -10.029524 -10.029524 0.097519847 -0.29997959 0.059386306 0.53315282 -10.029524 0 1012300 -10.029525 -10.029525 0.01592885 0.017911411 0.017718958 0.012156181 -10.029525 0 1012400 -10.029525 -10.029525 -0.00025334789 -0.0033169386 0.0059045776 -0.0033476827 -10.029525 0 1012500 -10.029525 -10.029525 -0.00016903236 -0.00025255328 6.2751604e-06 -0.00026081895 -10.029525 0 1012600 -10.029525 -10.029525 -6.7483711e-05 -0.00019251267 9.964104e-05 -0.00010957951 -10.029525 0 1012608 -10.029525 -10.029525 0.00016330611 0.00020905623 0.00019145234 8.9409768e-05 -10.029525 0 Loop time of 3.63299 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0295011847 -10.0295246235 -10.0295246235 Force two-norm initial, final = 0.0374258 7.87042e-07 Force max component initial, final = 0.0251896 5.47184e-07 Final line search alpha, max atom move = 1 5.47184e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5193 | 3.5193 | 3.5193 | 0.0 | 96.87 Neigh | 0.0066803 | 0.0066803 | 0.0066803 | 0.0 | 0.18 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.08021 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1012608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012608 -10.025406 -10.025406 7.7626864 9.4427513 -7.2203699 21.065678 -10.025406 0 1012700 -10.025632 -10.025632 0.16748855 0.020633309 0.037983114 0.44384922 -10.025632 0 1012800 -10.025633 -10.025633 0.079103361 0.033349661 -0.022691097 0.22665152 -10.025633 0 1012900 -10.025633 -10.025633 0.041940429 0.033648838 -0.014106665 0.10627912 -10.025633 0 1013000 -10.025633 -10.025633 0.0091547442 -0.014842434 -0.014970486 0.057277153 -10.025633 0 1013100 -10.025633 -10.025633 3.4483888e-05 -0.00020444013 0.00098171408 -0.00067382228 -10.025633 0 1013200 -10.025633 -10.025633 -2.4139084e-06 -5.5748487e-06 -8.2487109e-06 6.5818345e-06 -10.025633 0 1013281 -10.025633 -10.025633 8.7434408e-09 -1.965276e-08 6.715509e-09 3.9167574e-08 -10.025633 0 Loop time of 5.19282 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 = -10.0254060051 -10.0256334397 -10.0256334397 Force two-norm initial, final = 0.0645867 1.28313e-10 Force max component initial, final = 0.055149 1.02532e-10 Final line search alpha, max atom move = 1 1.02532e-10 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0298 | 5.0298 | 5.0298 | 0.0 | 96.86 Neigh | 0.010383 | 0.010383 | 0.010383 | 0.0 | 0.20 Comm | 0.03757 | 0.03757 | 0.03757 | 0.0 | 0.72 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.1141 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1013281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013281 -10.018819 -10.018819 12.904116 8.1013931 -5.3109145 35.921869 -10.018819 0 1013300 -10.019341 -10.019341 -2.1384104 -6.2506148 -0.23584367 0.071227324 -10.019341 0 1013400 -10.019408 -10.019408 -0.15664464 -0.56032866 -0.39452662 0.48492137 -10.019408 0 1013500 -10.01942 -10.01942 -0.22828677 -1.0093661 0.23788863 0.086617186 -10.01942 0 1013600 -10.019425 -10.019425 -0.0041024111 0.0033311991 0.0082530282 -0.023891461 -10.019425 0 1013700 -10.019425 -10.019425 -0.0029114059 -0.017060782 -0.056723283 0.065049847 -10.019425 0 1013800 -10.019425 -10.019425 0.011880514 0.016584064 -0.014407596 0.033465072 -10.019425 0 1013900 -10.019425 -10.019425 0.00030254571 0.00021358115 0.0001872994 0.00050675658 -10.019425 0 1013990 -10.019425 -10.019425 -7.8140391e-08 -3.6295978e-06 -5.6262495e-06 9.0214261e-06 -10.019425 0 Loop time of 5.51709 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0188193762 -10.0194253464 -10.0194253464 Force two-norm initial, final = 0.0997327 1.4252e-07 Force max component initial, final = 0.094065 2.75304e-08 Final line search alpha, max atom move = 0.5 1.37652e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3389 | 5.3389 | 5.3389 | 0.0 | 96.77 Neigh | 0.016 | 0.016 | 0.016 | 0.0 | 0.29 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 0.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.1211 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013990 -10.010839 -10.010839 16.278207 6.0581529 -3.4490323 46.225501 -10.010839 0 1014000 -10.011567 -10.011567 -16.652049 -34.520095 -9.8728239 -5.5632282 -10.011567 0 1014100 -10.011792 -10.011792 0.038261643 0.23485952 0.15307447 -0.27314906 -10.011792 0 1014200 -10.011795 -10.011795 -0.040927178 -0.060119956 -0.08674165 0.024080071 -10.011795 0 1014300 -10.011795 -10.011795 -0.086825751 -0.088418863 -0.10157225 -0.070486142 -10.011795 0 1014400 -10.011795 -10.011795 -0.019254765 -0.020701581 -0.043471572 0.0064088588 -10.011795 0 1014500 -10.011795 -10.011795 -0.0080611886 -0.011576778 -0.031772126 0.019165337 -10.011795 0 1014600 -10.011795 -10.011795 0.00016897989 -0.0021370103 -0.0079559126 0.010599863 -10.011795 0 1014692 -10.011795 -10.011795 -0.00027613312 -0.0002326324 -0.00013605619 -0.00045971077 -10.011795 0 Loop time of 5.53168 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0108388888 -10.0117947564 -10.0117947564 Force two-norm initial, final = 0.125461 1.47194e-06 Force max component initial, final = 0.121096 1.20416e-06 Final line search alpha, max atom move = 1 1.20416e-06 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.324 | 5.324 | 5.324 | 0.0 | 96.24 Neigh | 0.043383 | 0.043383 | 0.043383 | 0.0 | 0.78 Comm | 0.042028 | 0.042028 | 0.042028 | 0.0 | 0.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.01 Other | | 0.1213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 1014692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014692 -10.002531 -10.002531 17.711143 3.718904 -1.9881396 51.402665 -10.002531 0 1014700 -10.003307 -10.003307 -2.5022616 -1.0557644 -0.25003984 -6.2009804 -10.003307 0 1014800 -10.003667 -10.003667 -0.019694715 -0.086647232 -0.03944745 0.067010538 -10.003667 0 1014900 -10.003668 -10.003668 0.082190608 0.17142547 0.11656708 -0.041420726 -10.003668 0 1015000 -10.003668 -10.003668 0.0053883146 0.02386676 -0.055392705 0.047690889 -10.003668 0 1015100 -10.003668 -10.003668 -0.041237928 -0.062779044 -0.0139267 -0.047008039 -10.003668 0 1015200 -10.003668 -10.003668 0.0008732806 0.0020064662 0.0015246669 -0.00091129129 -10.003668 0 1015240 -10.003668 -10.003668 0.00043301976 0.00014512325 0.00016510227 0.00098883375 -10.003668 0 Loop time of 4.22031 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 = -10.0025311103 -10.0036680738 -10.0036680738 Force two-norm initial, final = 0.138437 2.7972e-06 Force max component initial, final = 0.13473 2.59156e-06 Final line search alpha, max atom move = 1 2.59156e-06 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0652 | 4.0652 | 4.0652 | 0.0 | 96.33 Neigh | 0.029841 | 0.029841 | 0.029841 | 0.0 | 0.71 Comm | 0.031828 | 0.031828 | 0.031828 | 0.0 | 0.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.02 Other | | 0.09256 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1015240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015240 -9.9946037 -9.9946037 17.50163 1.631924 -0.96984316 51.842809 -9.9946037 0 1015300 -9.9957039 -9.9957039 0.83406144 1.1579936 0.98556655 0.35862416 -9.9957039 0 1015400 -9.9957282 -9.9957282 0.13313506 0.35713936 0.12399365 -0.081727832 -9.9957282 0 1015500 -9.9957292 -9.9957292 0.075191242 -0.061773981 0.20095873 0.086388979 -9.9957292 0 1015600 -9.9957295 -9.9957295 0.00066183006 -0.0057873078 0.0066620166 0.0011107814 -9.9957295 0 1015700 -9.9957296 -9.9957296 0.025137484 0.019807733 0.033524974 0.022079744 -9.9957296 0 1015800 -9.9957296 -9.9957296 -0.002185517 -0.0047184111 0.0043025594 -0.0061406994 -9.9957296 0 1015900 -9.9957296 -9.9957296 4.1833731e-05 -0.0031597598 -0.0048958083 0.0081810693 -9.9957296 0 1016000 -9.9957296 -9.9957296 0.00026671027 1.2290395e-05 0.00036942171 0.00041841871 -9.9957296 0 1016100 -9.9957296 -9.9957296 -6.8407955e-06 1.3382453e-05 2.7431253e-05 -6.1336092e-05 -9.9957296 0 1016149 -9.9957296 -9.9957296 -2.8511302e-06 8.8915626e-06 -3.4305871e-05 1.6860917e-05 -9.9957296 0 Loop time of 7.01377 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 = -9.99460372159 -9.99572957617 -9.99572957617 Force two-norm initial, final = 0.139248 1.1537e-07 Force max component initial, final = 0.135965 9.00227e-08 Final line search alpha, max atom move = 1 9.00227e-08 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7666 | 6.7666 | 6.7666 | 0.0 | 96.48 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.55 Comm | 0.052634 | 0.052634 | 0.052634 | 0.0 | 0.75 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.02 Other | | 0.1548 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016149 -9.9873871 -9.9873871 16.191092 -0.19834393 -0.38927019 49.16089 -9.9873871 0 1016200 -9.9883432 -9.9883432 -0.60545957 -0.72495014 -0.51621463 -0.57521393 -9.9883432 0 1016300 -9.9883875 -9.9883875 -0.40435027 -0.68815808 -0.65106726 0.12617452 -9.9883875 0 1016400 -9.9883884 -9.9883884 -0.053473016 0.015013736 -0.095791075 -0.079641709 -9.9883884 0 1016500 -9.9883885 -9.9883885 -0.080590986 -0.072866633 -0.090469768 -0.078436557 -9.9883885 0 1016600 -9.9883889 -9.9883889 0.001111701 0.0040484205 -0.026776109 0.026062792 -9.9883889 0 1016700 -9.9883889 -9.9883889 -0.0082420912 0.025159701 0.033258637 -0.083144611 -9.9883889 0 1016800 -9.9883889 -9.9883889 0.0011402013 0.0037656922 0.0028687293 -0.0032138177 -9.9883889 0 1016900 -9.9883889 -9.9883889 0.0016163619 0.0081243506 0.0082508903 -0.011526155 -9.9883889 0 1017000 -9.9883889 -9.9883889 -0.001351089 -0.00042378076 -0.00086658 -0.0027629063 -9.9883889 0 1017100 -9.9883889 -9.9883889 -0.00051462283 -0.00063668805 -0.0005149644 -0.00039221604 -9.9883889 0 1017200 -9.9883889 -9.9883889 -0.00014764953 -0.00027459876 -0.0004369128 0.00026856296 -9.9883889 0 1017209 -9.9883889 -9.9883889 4.7806122e-07 6.7599262e-06 3.675909e-06 -9.0016515e-06 -9.9883889 0 Loop time of 8.17233 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98738709702 -9.98838890509 -9.98838890509 Force two-norm initial, final = 0.131952 2.1465e-07 Force max component initial, final = 0.129011 6.0116e-08 Final line search alpha, max atom move = 0.5 3.0058e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9025 | 7.9025 | 7.9025 | 0.0 | 96.70 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 0.34 Comm | 0.060093 | 0.060093 | 0.060093 | 0.0 | 0.74 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.02 Other | | 0.18 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1017209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017209 -9.9810349 -9.9810349 14.600077 -0.96824707 -0.0094594185 44.777937 -9.9810349 0 1017300 -9.9818442 -9.9818442 -1.0176457 -2.5262561 -0.94345808 0.41677716 -9.9818442 0 1017400 -9.9818592 -9.9818592 -0.017611373 0.022669547 0.017607392 -0.093111058 -9.9818592 0 1017500 -9.98186 -9.98186 -0.02931005 0.072844643 -0.014511423 -0.14626337 -9.98186 0 1017600 -9.9818601 -9.9818601 -0.023658276 -0.0075252043 -0.046408041 -0.017041581 -9.9818601 0 1017700 -9.9818601 -9.9818601 -0.015591796 -0.033810019 -0.0082473159 -0.0047180529 -9.9818601 0 1017800 -9.9818601 -9.9818601 -0.016786285 -0.019214966 -0.0095811375 -0.021562752 -9.9818601 0 1017900 -9.9818601 -9.9818601 -0.0031289826 -0.00039426556 -0.0057938948 -0.0031987873 -9.9818601 0 1018000 -9.9818601 -9.9818601 2.3693261e-06 4.9930002e-06 2.0474122e-05 -1.8359144e-05 -9.9818601 0 1018100 -9.9818601 -9.9818601 4.2624858e-05 6.5064615e-05 6.726964e-05 -4.459683e-06 -9.9818601 0 1018160 -9.9818601 -9.9818601 6.6987129e-08 -3.2565398e-08 -5.3614539e-08 2.8714132e-07 -9.9818601 0 Loop time of 7.30719 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 = -9.9810348654 -9.98186008521 -9.98186008521 Force two-norm initial, final = 0.120193 7.98673e-10 Force max component initial, final = 0.117579 7.53967e-10 Final line search alpha, max atom move = 1 7.53967e-10 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0575 | 7.0575 | 7.0575 | 0.0 | 96.58 Neigh | 0.033158 | 0.033158 | 0.033158 | 0.0 | 0.45 Comm | 0.0545 | 0.0545 | 0.0545 | 0.0 | 0.75 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.02 Other | | 0.1606 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1018160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018160 -9.9828471 -9.9828471 -1.9847335 -0.46110381 0.69679555 -6.1898921 -9.9828471 0 1018200 -9.9828645 -9.9828645 -0.06316635 -0.34204343 -0.01133533 0.16387971 -9.9828645 0 1018300 -9.9828655 -9.9828655 0.01171258 0.040184091 -0.041144704 0.036098353 -9.9828655 0 1018400 -9.9828656 -9.9828656 -0.080742696 -0.060027163 -0.067663157 -0.11453777 -9.9828656 0 1018500 -9.9828657 -9.9828657 0.0105634 -0.0080837371 0.018812123 0.020961814 -9.9828657 0 1018600 -9.9828657 -9.9828657 0.0010218585 0.00048729123 0.0013423415 0.0012359428 -9.9828657 0 1018700 -9.9828657 -9.9828657 -0.00042883357 -0.00085264336 -0.00023054524 -0.00020331212 -9.9828657 0 1018800 -9.9828657 -9.9828657 1.3885976e-05 -1.0181544e-05 5.3524575e-05 -1.6851019e-06 -9.9828657 0 1018866 -9.9828657 -9.9828657 -3.6178818e-09 -6.9905779e-08 -2.6849962e-08 8.5902095e-08 -9.9828657 0 Loop time of 5.42624 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 = -9.98284713341 -9.98286567914 -9.98286567914 Force two-norm initial, final = 0.0167561 1.20177e-08 Force max component initial, final = 0.0162627 2.40052e-09 Final line search alpha, max atom move = 0.5 1.20026e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2646 | 5.2646 | 5.2646 | 0.0 | 97.02 Neigh | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.04 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.1197 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1018866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018866 -9.9765725 -9.9765725 12.54847 -1.7726115 0.22150627 39.196515 -9.9765725 0 1018900 -9.977168 -9.977168 0.63968419 2.8533158 0.18065655 -1.1149198 -9.977168 0 1019000 -9.977209 -9.977209 -0.051930095 -0.35817763 0.055577788 0.14680956 -9.977209 0 1019100 -9.9772098 -9.9772098 0.11161884 -0.078895469 0.30941663 0.10433537 -9.9772098 0 1019200 -9.9772101 -9.9772101 -0.0012230144 -0.0057230144 0.049439498 -0.047385527 -9.9772101 0 1019300 -9.9772102 -9.9772102 -0.024047921 -0.0052361836 -0.00094699312 -0.065960586 -9.9772102 0 1019400 -9.9772102 -9.9772102 0.012876273 0.0093739233 0.014157447 0.015097448 -9.9772102 0 1019500 -9.9772102 -9.9772102 -0.00065015122 -0.0009085235 -0.001113461 7.1530848e-05 -9.9772102 0 1019583 -9.9772102 -9.9772102 3.6216361e-05 3.4226572e-05 4.0818264e-05 3.3604247e-05 -9.9772102 0 Loop time of 5.57247 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 = -9.97657245975 -9.97721020067 -9.97721020067 Force two-norm initial, final = 0.105291 1.6699e-07 Force max component initial, final = 0.102972 1.0728e-07 Final line search alpha, max atom move = 1 1.0728e-07 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3783 | 5.3783 | 5.3783 | 0.0 | 96.52 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 0.51 Comm | 0.041448 | 0.041448 | 0.041448 | 0.0 | 0.74 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Other | | 0.1232 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1019583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019583 -9.9719458 -9.9719458 10.689068 -1.9239009 0.38465067 33.606455 -9.9719458 0 1019600 -9.9723472 -9.9723472 -1.0650077 -0.23704972 -0.73798015 -2.2199933 -9.9723472 0 1019700 -9.9724096 -9.9724096 -0.24729696 -0.33837832 -0.32815008 -0.075362478 -9.9724096 0 1019800 -9.9724119 -9.9724119 -0.17543554 -0.32297598 -0.11559292 -0.087737718 -9.9724119 0 1019900 -9.9724135 -9.9724135 -0.17545533 -0.18155852 -0.057893127 -0.28691435 -9.9724135 0 1020000 -9.9724167 -9.9724167 -0.081449862 -0.15863254 -0.099868934 0.014151883 -9.9724167 0 1020100 -9.9724168 -9.9724168 -0.043499054 -0.055628238 -0.042171257 -0.032697668 -9.9724168 0 1020200 -9.9724168 -9.9724168 -0.01792972 -0.0030975558 -0.017857895 -0.032833708 -9.9724168 0 1020300 -9.9724168 -9.9724168 -0.0010664467 0.0018953329 -0.0033034406 -0.0017912322 -9.9724168 0 1020400 -9.9724168 -9.9724168 0.00098325182 0.00082482924 0.00094807244 0.0011768538 -9.9724168 0 1020500 -9.9724168 -9.9724168 9.0506671e-05 0.0003809056 -0.00010794166 -1.4439289e-06 -9.9724168 0 1020600 -9.9724168 -9.9724168 -0.00025851119 -0.00029269354 -0.0002821874 -0.00020065264 -9.9724168 0 1020646 -9.9724168 -9.9724168 4.808823e-06 4.2831558e-06 5.155276e-06 4.9880372e-06 -9.9724168 0 Loop time of 8.29796 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 = -9.97194580009 -9.97241678924 -9.97241678924 Force two-norm initial, final = 0.0903306 5.66846e-08 Force max component initial, final = 0.088331 1.35554e-08 Final line search alpha, max atom move = 0.5 6.77771e-09 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0226 | 8.0226 | 8.0226 | 0.0 | 96.68 Neigh | 0.02944 | 0.02944 | 0.02944 | 0.0 | 0.35 Comm | 0.060643 | 0.060643 | 0.060643 | 0.0 | 0.73 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.02 Other | | 0.1837 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1020646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020646 -9.9681343 -9.9681343 8.7677997 -1.9361665 0.32921241 27.910353 -9.9681343 0 1020700 -9.9684494 -9.9684494 -0.47971529 -0.7091923 -0.75115712 0.021203553 -9.9684494 0 1020800 -9.9684559 -9.9684559 -0.38547365 -0.5419746 -0.86850948 0.25406313 -9.9684559 0 1020900 -9.9684582 -9.9684582 0.32909554 0.038367583 0.51486461 0.43405441 -9.9684582 0 1021000 -9.9684608 -9.9684608 -0.83085883 -0.81363405 -0.22925624 -1.4496862 -9.9684608 0 1021100 -9.9684624 -9.9684624 -0.014930723 -0.0051026129 0.0099343164 -0.049623873 -9.9684624 0 1021200 -9.9684624 -9.9684624 0.0037900921 0.0038201286 0.0071660907 0.00038405686 -9.9684624 0 1021300 -9.9684624 -9.9684624 0.00011753661 -0.00011679398 0.00012293974 0.00034646408 -9.9684624 0 1021309 -9.9684624 -9.9684624 -5.6354175e-05 -0.00022726492 -0.00010343815 0.00016164055 -9.9684624 0 Loop time of 5.03604 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 = -9.96813433369 -9.96846244469 -9.96846244469 Force two-norm initial, final = 0.0750753 1.13841e-06 Force max component initial, final = 0.0733918 5.97853e-07 Final line search alpha, max atom move = 1 5.97853e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8778 | 4.8778 | 4.8778 | 0.0 | 96.86 Neigh | 0.0098362 | 0.0098362 | 0.0098362 | 0.0 | 0.20 Comm | 0.036388 | 0.036388 | 0.036388 | 0.0 | 0.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1111 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1021309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021309 -9.9650999 -9.9650999 6.8252555 -1.8955198 0.15552546 22.215761 -9.9650999 0 1021400 -9.9653065 -9.9653065 0.35758198 -0.14037258 0.67680103 0.53631749 -9.9653065 0 1021500 -9.9653096 -9.9653096 -0.20126606 -0.47136266 -0.20726954 0.074834017 -9.9653096 0 1021600 -9.9653105 -9.9653105 -0.0087433129 0.36345532 -0.18476458 -0.20492068 -9.9653105 0 1021700 -9.9653115 -9.9653115 0.0015237768 -6.798077e-05 -0.00098308443 0.0056223957 -9.9653115 0 1021800 -9.9653115 -9.9653115 0.0031585294 -0.013231775 0.029909979 -0.0072026165 -9.9653115 0 1021900 -9.9653115 -9.9653115 -7.7724166e-05 -0.00015679512 -6.9930485e-05 -6.4468894e-06 -9.9653115 0 1022000 -9.9653115 -9.9653115 -2.4485175e-05 -1.9635949e-05 -4.0701083e-06 -4.9749468e-05 -9.9653115 0 1022016 -9.9653115 -9.9653115 -2.6572482e-09 -6.2430415e-08 9.6908949e-08 -4.2450279e-08 -9.9653115 0 Loop time of 5.5249 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96509991608 -9.96531151683 -9.96531151683 Force two-norm initial, final = 0.0598332 1.23687e-08 Force max component initial, final = 0.0584395 2.24297e-09 Final line search alpha, max atom move = 0.5 1.12149e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3466 | 5.3466 | 5.3466 | 0.0 | 96.77 Neigh | 0.014558 | 0.014558 | 0.014558 | 0.0 | 0.26 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.1223 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1022016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022016 -9.9628031 -9.9628031 5.1990546 -1.3582788 0.1194177 16.836025 -9.9628031 0 1022100 -9.9629223 -9.9629223 0.073863771 -0.0078942371 -0.10917865 0.3386642 -9.9629223 0 1022200 -9.9629235 -9.9629235 0.048900146 0.12446614 -0.050438759 0.072673056 -9.9629235 0 1022300 -9.9629241 -9.9629241 0.056415397 -0.045689634 0.19010883 0.024826995 -9.9629241 0 1022400 -9.9629257 -9.9629257 -0.063757663 0.0005302338 0.086546819 -0.27835004 -9.9629257 0 1022500 -9.9629259 -9.9629259 -0.018490517 -0.046851315 0.010751948 -0.019372185 -9.9629259 0 1022600 -9.9629259 -9.9629259 -0.0039862223 -0.0031990212 -0.0043819817 -0.004377664 -9.9629259 0 1022700 -9.9629259 -9.9629259 -0.00042652668 -0.00091962765 0.0008907911 -0.0012507435 -9.9629259 0 1022800 -9.9629259 -9.9629259 3.0329248e-05 2.7276345e-05 3.7419547e-05 2.6291854e-05 -9.9629259 0 1022900 -9.9629259 -9.9629259 2.3403294e-06 5.9180779e-06 1.0548513e-06 4.8059014e-08 -9.9629259 0 1023000 -9.9629259 -9.9629259 9.1471975e-10 -1.2915552e-08 4.0280714e-08 -2.4621002e-08 -9.9629259 0 1023100 -9.9629259 -9.9629259 2.9782481e-09 2.1106392e-09 3.0329529e-09 3.7911522e-09 -9.9629259 0 1023115 -9.9629259 -9.9629259 2.4404377e-10 7.3421974e-10 2.1588096e-09 -2.160898e-09 -9.9629259 0 Loop time of 8.53211 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96280307325 -9.96292592625 -9.96292592625 Force two-norm initial, final = 0.0453262 9.1536e-12 Force max component initial, final = 0.0443014 5.68609e-12 Final line search alpha, max atom move = 1 5.68609e-12 Iterations, force evaluations = 1099 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2641 | 8.2641 | 8.2641 | 0.0 | 96.86 Neigh | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.20 Comm | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.72 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.1877 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1023115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023115 -9.9612147 -9.9612147 3.4957951 -1.1764162 0.21031261 11.453489 -9.9612147 0 1023200 -9.9612732 -9.9612732 0.07831682 0.11438227 0.018688538 0.10187965 -9.9612732 0 1023300 -9.9612734 -9.9612734 -0.010013177 0.030971553 -0.044600006 -0.016411079 -9.9612734 0 1023400 -9.9612734 -9.9612734 -0.0016273184 -0.0033751522 -0.00077541288 -0.00073139005 -9.9612734 0 1023500 -9.9612734 -9.9612734 7.1804802e-05 0.00057236422 0.0023909724 -0.0027479222 -9.9612734 0 1023600 -9.9612734 -9.9612734 -0.00011675883 0.00027099075 5.2714175e-05 -0.00067398142 -9.9612734 0 1023700 -9.9612734 -9.9612734 -8.5422236e-05 -5.8208227e-06 1.3440873e-05 -0.00026388676 -9.9612734 0 1023799 -9.9612734 -9.9612734 2.1374801e-05 -3.0537385e-05 -5.4128169e-05 0.00014878996 -9.9612734 0 Loop time of 5.25851 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96121469111 -9.96127342911 -9.96127342911 Force two-norm initial, final = 0.0309138 6.14057e-07 Force max component initial, final = 0.0301452 3.91611e-07 Final line search alpha, max atom move = 1 3.91611e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0942 | 5.0942 | 5.0942 | 0.0 | 96.88 Neigh | 0.0089908 | 0.0089908 | 0.0089908 | 0.0 | 0.17 Comm | 0.038215 | 0.038215 | 0.038215 | 0.0 | 0.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.02 Other | | 0.1162 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1023799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023799 -9.9603175 -9.9603175 2.1203703 -0.4800185 0.11659906 6.7245305 -9.9603175 0 1023800 -9.9603185 -9.9603185 -1.3003917 -1.6385003 -1.4567239 -0.80595099 -9.9603185 0 1023900 -9.9603369 -9.9603369 0.090038933 -0.12504797 -0.049555181 0.44471995 -9.9603369 0 1024000 -9.9603371 -9.9603371 -0.0032652714 -0.039199413 0.052365206 -0.022961608 -9.9603371 0 1024100 -9.9603371 -9.9603371 -0.024682461 -0.0051435806 -0.051147559 -0.017756242 -9.9603371 0 1024200 -9.9603372 -9.9603372 -0.034257601 -0.021970582 -0.035940339 -0.044861883 -9.9603372 0 1024300 -9.9603372 -9.9603372 -0.00081237296 -0.010757894 -0.0022960157 0.010616791 -9.9603372 0 1024400 -9.9603372 -9.9603372 0.0049555861 0.0027401758 0.0053617163 0.006764866 -9.9603372 0 1024500 -9.9603372 -9.9603372 0.0017739634 0.0020832132 0.0036780834 -0.00043940626 -9.9603372 0 1024600 -9.9603372 -9.9603372 -7.9318946e-05 -6.9698576e-05 8.8552803e-08 -0.00016834681 -9.9603372 0 1024646 -9.9603372 -9.9603372 -1.06498e-05 -3.8848078e-05 -1.9806979e-05 2.6705655e-05 -9.9603372 0 Loop time of 6.47828 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.960317533 -9.96033717878 -9.96033717878 Force two-norm initial, final = 0.0180803 1.43936e-07 Force max component initial, final = 0.0177016 1.02274e-07 Final line search alpha, max atom move = 1 1.02274e-07 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2814 | 6.2814 | 6.2814 | 0.0 | 96.96 Neigh | 0.0056398 | 0.0056398 | 0.0056398 | 0.0 | 0.09 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 0.72 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.02 Other | | 0.1432 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1024646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024646 -9.9600998 -9.9600998 0.57817462 -0.021632456 0.027938684 1.7282176 -9.9600998 0 1024700 -9.9601011 -9.9601011 -0.031762079 -0.04887317 -0.030495792 -0.015917273 -9.9601011 0 1024800 -9.9601012 -9.9601012 -0.0013283957 0.0020649774 -7.2461058e-05 -0.0059777033 -9.9601012 0 1024900 -9.9601012 -9.9601012 0.0010163006 0.00082241782 0.0016971409 0.00052934324 -9.9601012 0 1024966 -9.9601012 -9.9601012 -2.4558018e-06 7.5838942e-05 -0.00061679517 0.00053358882 -9.9601012 0 Loop time of 2.42539 on 1 procs for 320 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9600998272 -9.96010115606 -9.96010115606 Force two-norm initial, final = 0.00463602 2.34185e-06 Force max component initial, final = 0.0045498 1.62385e-06 Final line search alpha, max atom move = 1 1.62385e-06 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3541 | 2.3541 | 2.3541 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 0.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.05346 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024966 -9.9605474 -9.9605474 -1.0729545 0.15188455 -0.15204095 -3.2187071 -9.9605474 0 1025000 -9.9605516 -9.9605516 0.28733299 0.045244708 0.074082213 0.74267206 -9.9605516 0 1025100 -9.9605519 -9.9605519 0.0094269105 -0.016832181 0.029489748 0.015623165 -9.9605519 0 1025200 -9.9605519 -9.9605519 0.0029077703 0.0050025104 0.0038926888 -0.00017188825 -9.9605519 0 1025300 -9.9605519 -9.9605519 0.0010086239 0.0023352917 0.00088663315 -0.00019605307 -9.9605519 0 1025400 -9.9605519 -9.9605519 -2.9514034e-05 -0.00083576 0.000659603 8.7614896e-05 -9.9605519 0 1025500 -9.9605519 -9.9605519 8.2068088e-05 0.00024695498 3.5913902e-05 -3.6664623e-05 -9.9605519 0 1025600 -9.9605519 -9.9605519 -7.3965177e-05 -4.879421e-05 -9.5067632e-05 -7.8033689e-05 -9.9605519 0 1025604 -9.9605519 -9.9605519 -0.0001007398 -6.6064145e-05 -0.00013504294 -0.00010111232 -9.9605519 0 Loop time of 4.90253 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9605473829 -9.96055190248 -9.96055190248 Force two-norm initial, final = 0.00864338 4.78824e-07 Force max component initial, final = 0.00847398 3.55515e-07 Final line search alpha, max atom move = 1 3.55515e-07 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7562 | 4.7562 | 4.7562 | 0.0 | 97.02 Neigh | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.03 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 0.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Other | | 0.1086 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1025604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025604 -9.96167 -9.96167 -2.3748134 0.70060362 -0.1608397 -7.664204 -9.96167 0 1025700 -9.9616978 -9.9616978 0.15741132 0.43464664 -0.14226423 0.17985156 -9.9616978 0 1025800 -9.961698 -9.961698 0.010836192 0.006318459 0.021070907 0.0051192084 -9.961698 0 1025900 -9.961698 -9.961698 -0.0024355867 -0.0024330532 -0.0062930272 0.0014193204 -9.961698 0 1026000 -9.961698 -9.961698 -0.0054611745 -0.0041143309 -0.010168977 -0.0021002159 -9.961698 0 1026100 -9.961698 -9.961698 -7.5282644e-05 -0.00022374088 -0.00011974171 0.00011763466 -9.961698 0 1026200 -9.961698 -9.961698 -4.940966e-07 -7.8823493e-07 -1.0026945e-08 -6.8402791e-07 -9.961698 0 1026202 -9.961698 -9.961698 -7.7442418e-07 -5.6927406e-07 -4.8003659e-07 -1.2739619e-06 -9.961698 0 Loop time of 4.58553 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 = -9.96167000265 -9.96169797732 -9.96169797732 Force two-norm initial, final = 0.0206586 3.9057e-09 Force max component initial, final = 0.0201767 3.35381e-09 Final line search alpha, max atom move = 1 3.35381e-09 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4462 | 4.4462 | 4.4462 | 0.0 | 96.96 Neigh | 0.0040689 | 0.0040689 | 0.0040689 | 0.0 | 0.09 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 0.72 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.02 Other | | 0.1012 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1026202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026202 -9.9634882 -9.9634882 -3.6316733 1.2197402 -0.064445458 -12.050315 -9.9634882 0 1026300 -9.9635577 -9.9635577 0.72932912 0.87105815 0.75923501 0.55769421 -9.9635577 0 1026400 -9.9635592 -9.9635592 -0.0072019465 0.035673451 -0.10951123 0.052231941 -9.9635592 0 1026500 -9.9635593 -9.9635593 -0.10713674 -0.091822222 -0.13612107 -0.093466939 -9.9635593 0 1026600 -9.9635594 -9.9635594 -0.0050772031 -0.044459843 -0.016438448 0.045666682 -9.9635594 0 1026700 -9.9635594 -9.9635594 0.0028742887 2.8851882e-05 0.003415549 0.0051784653 -9.9635594 0 1026800 -9.9635594 -9.9635594 -0.00015395072 0.00067939835 0.0004000288 -0.0015412793 -9.9635594 0 1026900 -9.9635594 -9.9635594 -0.00036059409 -0.00016277532 -0.0014383326 0.00051932567 -9.9635594 0 1027000 -9.9635594 -9.9635594 -0.00020388019 -0.00031961378 -3.6109771e-05 -0.00025591702 -9.9635594 0 1027100 -9.9635594 -9.9635594 -7.2195815e-05 -6.7143379e-05 -5.2148714e-06 -0.00014422919 -9.9635594 0 1027200 -9.9635594 -9.9635594 -1.7223511e-05 -1.880316e-07 -1.4162329e-05 -3.7320174e-05 -9.9635594 0 1027259 -9.9635594 -9.9635594 5.2545764e-09 1.4544486e-08 -7.1947603e-10 1.9387189e-09 -9.9635594 0 Loop time of 8.16568 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 = -9.96348824863 -9.96355939306 -9.96355939306 Force two-norm initial, final = 0.0325151 1.43949e-08 Force max component initial, final = 0.0317198 3.69952e-09 Final line search alpha, max atom move = 0.5 1.84976e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9147 | 7.9147 | 7.9147 | 0.0 | 96.93 Neigh | 0.010749 | 0.010749 | 0.010749 | 0.0 | 0.13 Comm | 0.058881 | 0.058881 | 0.058881 | 0.0 | 0.72 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.02 Other | | 0.1798 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1027259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027259 -9.9660247 -9.9660247 -5.2354954 1.2484535 -0.23502074 -16.719919 -9.9660247 0 1027300 -9.966156 -9.966156 0.1415979 -1.2487247 1.8978331 -0.22431472 -9.966156 0 1027400 -9.9661618 -9.9661618 -0.032131338 -0.049270017 -0.0047264448 -0.042397552 -9.9661618 0 1027500 -9.9661619 -9.9661619 -0.034778348 -0.032436787 -0.013796568 -0.05810169 -9.9661619 0 1027600 -9.9661619 -9.9661619 -0.018659524 -0.035339058 -0.01359171 -0.0070478036 -9.9661619 0 1027700 -9.9661619 -9.9661619 -0.015668231 -0.0097202263 -0.01338938 -0.023895085 -9.9661619 0 1027800 -9.9661619 -9.9661619 0.00072442494 0.0036909283 -0.00037863181 -0.0011390217 -9.9661619 0 1027848 -9.9661619 -9.9661619 0.00017503658 0.00016176041 0.00057124505 -0.00020789573 -9.9661619 0 Loop time of 4.56423 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96602469136 -9.96616191896 -9.96616191896 Force two-norm initial, final = 0.0449945 1.68027e-06 Force max component initial, final = 0.0440036 1.50306e-06 Final line search alpha, max atom move = 1 1.50306e-06 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4137 | 4.4137 | 4.4137 | 0.0 | 96.70 Neigh | 0.015383 | 0.015383 | 0.015383 | 0.0 | 0.34 Comm | 0.033451 | 0.033451 | 0.033451 | 0.0 | 0.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.1007 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027848 -9.9693151 -9.9693151 -6.6171435 1.4904556 -0.22755444 -21.114332 -9.9693151 0 1027900 -9.9695231 -9.9695231 0.78198989 1.002203 0.16401283 1.1797538 -9.9695231 0 1028000 -9.9695367 -9.9695367 -0.23891638 -0.18085812 -0.78125941 0.2453684 -9.9695367 0 1028100 -9.9695386 -9.9695386 0.079317516 0.058702687 0.13386907 0.045380795 -9.9695386 0 1028200 -9.9695386 -9.9695386 -8.57929e-05 0.00049283465 -0.0056875811 0.0049373677 -9.9695386 0 1028300 -9.9695387 -9.9695387 -0.0018648703 -0.0023981646 0.0053075573 -0.0085040037 -9.9695387 0 1028400 -9.9695387 -9.9695387 0.010579936 0.012103362 0.023497217 -0.0038607697 -9.9695387 0 1028500 -9.9695387 -9.9695387 0.0007077233 0.0009834445 0.00098125677 0.00015846861 -9.9695387 0 1028600 -9.9695387 -9.9695387 -0.00011263581 -0.00017369762 -0.00021791891 5.3709105e-05 -9.9695387 0 1028700 -9.9695387 -9.9695387 2.0641303e-06 -1.2706627e-05 -4.6602102e-06 2.3559228e-05 -9.9695387 0 1028800 -9.9695387 -9.9695387 1.5223406e-06 1.3494676e-06 4.6332959e-07 2.7542248e-06 -9.9695387 0 1028900 -9.9695387 -9.9695387 1.9595577e-08 2.8354921e-08 3.2289804e-08 -1.8579946e-09 -9.9695387 0 1028963 -9.9695387 -9.9695387 8.4704599e-09 -2.8487926e-09 3.8870135e-10 2.7871471e-08 -9.9695387 0 Loop time of 8.59658 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 = -9.96931507346 -9.96953866727 -9.96953866727 Force two-norm initial, final = 0.056801 7.70403e-11 Force max component initial, final = 0.0555544 7.33329e-11 Final line search alpha, max atom move = 1 7.33329e-11 Iterations, force evaluations = 1115 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3297 | 8.3297 | 8.3297 | 0.0 | 96.90 Neigh | 0.013217 | 0.013217 | 0.013217 | 0.0 | 0.15 Comm | 0.062099 | 0.062099 | 0.062099 | 0.0 | 0.72 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.02 Other | | 0.1899 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1028963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028963 -9.9733994 -9.9733994 -7.9719299 1.6222313 -0.15727373 -25.380747 -9.9733994 0 1029000 -9.973698 -9.973698 -0.85874539 -0.35612342 -0.57548702 -1.6446257 -9.973698 0 1029100 -9.9737243 -9.9737243 0.1850891 -0.12345373 0.52327982 0.15544122 -9.9737243 0 1029200 -9.9737272 -9.9737272 0.28322204 0.46634325 0.18289458 0.2004283 -9.9737272 0 1029300 -9.9737282 -9.9737282 0.20027399 0.13159122 0.28297273 0.18625801 -9.9737282 0 1029400 -9.9737303 -9.9737303 -0.010154951 -0.0082594204 -0.013403076 -0.0088023552 -9.9737303 0 1029500 -9.9737303 -9.9737303 -0.0041940325 -0.0057309763 -0.0060344819 -0.00081663922 -9.9737303 0 1029600 -9.9737303 -9.9737303 -0.0013247794 -0.0014897293 -0.0010772139 -0.0014073948 -9.9737303 0 1029674 -9.9737303 -9.9737303 -1.1128904e-07 -3.4086572e-06 -4.9455154e-06 8.0203055e-06 -9.9737303 0 Loop time of 5.44675 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 = -9.97339944869 -9.97373026978 -9.97373026978 Force two-norm initial, final = 0.0682488 4.42831e-08 Force max component initial, final = 0.0667579 2.10955e-08 Final line search alpha, max atom move = 0.5 1.05478e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2657 | 5.2657 | 5.2657 | 0.0 | 96.68 Neigh | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.38 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 0.74 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.1193 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1029674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029674 -9.9783119 -9.9783119 -9.3781124 1.6168643 -0.22428386 -29.526918 -9.9783119 0 1029700 -9.9787163 -9.9787163 0.66267931 -8.8307936 7.0509399 3.7678916 -9.9787163 0 1029800 -9.9787648 -9.9787648 0.231797 -0.21089757 0.42797868 0.47830991 -9.9787648 0 1029900 -9.9787693 -9.9787693 0.092080993 0.39117403 -0.081070348 -0.033860703 -9.9787693 0 1030000 -9.9787699 -9.9787699 -0.088948739 -0.11203599 0.073628162 -0.22843839 -9.9787699 0 1030100 -9.9787701 -9.9787701 -0.003752343 -0.0085522102 -0.0088312273 0.0061264085 -9.9787701 0 1030200 -9.9787701 -9.9787701 0.003611224 0.0034997081 0.0035517623 0.0037822018 -9.9787701 0 1030300 -9.9787701 -9.9787701 -0.0040513957 -0.006233004 -0.0054661801 -0.00045500301 -9.9787701 0 1030400 -9.9787701 -9.9787701 0.00050948961 0.001654315 -0.00076651572 0.00064066953 -9.9787701 0 1030500 -9.9787701 -9.9787701 -0.0001552186 0.00071109374 -0.00096306805 -0.0002136815 -9.9787701 0 1030548 -9.9787701 -9.9787701 0.00011585712 -0.00018032506 0.0003794526 0.00014844383 -9.9787701 0 Loop time of 6.81292 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 = -9.97831192199 -9.97877008806 -9.97877008806 Force two-norm initial, final = 0.0793564 1.2204e-06 Force max component initial, final = 0.0776329 9.97259e-07 Final line search alpha, max atom move = 1 9.97259e-07 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5898 | 6.5898 | 6.5898 | 0.0 | 96.73 Neigh | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.33 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 0.73 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.02 Other | | 0.1497 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1030548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030548 -9.984074 -9.984074 -10.739547 1.3430284 -0.17491999 -33.386749 -9.984074 0 1030600 -9.9846519 -9.9846519 -2.3731548 -3.6796729 -3.1343748 -0.30541659 -9.9846519 0 1030700 -9.9846716 -9.9846716 0.19464762 0.2750314 -0.10150549 0.41041694 -9.9846716 0 1030800 -9.9846725 -9.9846725 -0.18882831 -0.012472082 -0.3259858 -0.22802705 -9.9846725 0 1030900 -9.9846733 -9.9846733 0.035273638 0.20733442 0.037581687 -0.13909519 -9.9846733 0 1031000 -9.9846737 -9.9846737 0.0012143783 0.0041840266 0.002453843 -0.0029947347 -9.9846737 0 1031100 -9.9846737 -9.9846737 -0.0003905337 -0.00053371433 -0.00020684861 -0.00043103814 -9.9846737 0 1031200 -9.9846737 -9.9846737 -2.0414572e-06 -2.396091e-05 8.8526862e-06 8.9838522e-06 -9.9846737 0 1031254 -9.9846737 -9.9846737 -6.6198235e-10 -3.0004821e-09 5.9144744e-10 4.2308761e-10 -9.9846737 0 Loop time of 5.45601 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 = -9.98407398854 -9.98467372894 -9.98467372894 Force two-norm initial, final = 0.0896699 1.08594e-09 Force max component initial, final = 0.087741 2.07732e-10 Final line search alpha, max atom move = 0.5 1.03866e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2759 | 5.2759 | 5.2759 | 0.0 | 96.70 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 0.34 Comm | 0.039986 | 0.039986 | 0.039986 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.02 Other | | 0.1204 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1031254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031254 -9.9906583 -9.9906583 -12.169677 0.59161985 -0.26220653 -36.838445 -9.9906583 0 1031300 -9.9913389 -9.9913389 -0.85412133 -1.8565241 -2.3654626 1.6596227 -9.9913389 0 1031400 -9.9914044 -9.9914044 -0.10898291 -0.11316506 -0.090842258 -0.12294142 -9.9914044 0 1031500 -9.9914045 -9.9914045 0.0022652694 0.00015379707 -0.0054039544 0.012045965 -9.9914045 0 1031600 -9.9914046 -9.9914046 0.0092288199 -0.0011391131 0.029634618 -0.00080904512 -9.9914046 0 1031700 -9.9914046 -9.9914046 -0.03360666 -0.031624148 -0.038472939 -0.030722892 -9.9914046 0 1031800 -9.9914046 -9.9914046 -0.0015650175 -0.0014626332 -0.0027894702 -0.000442949 -9.9914046 0 1031900 -9.9914046 -9.9914046 -0.00012247414 0.00014882089 -0.0014548945 0.00093865118 -9.9914046 0 1032000 -9.9914046 -9.9914046 -1.1476951e-05 -8.708885e-05 -5.4891201e-05 0.0001075492 -9.9914046 0 1032039 -9.9914046 -9.9914046 -4.1034038e-07 -0.00013168318 -0.00011317829 0.00024363045 -9.9914046 0 Loop time of 6.06347 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 = -9.99065833769 -9.99140459064 -9.99140459064 Force two-norm initial, final = 0.0988697 8.31312e-07 Force max component initial, final = 0.0967622 6.39953e-07 Final line search alpha, max atom move = 1 6.39953e-07 Iterations, force evaluations = 785 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8473 | 5.8473 | 5.8473 | 0.0 | 96.44 Neigh | 0.036772 | 0.036772 | 0.036772 | 0.0 | 0.61 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.75 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.02 Other | | 0.1329 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1032039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032039 -9.9979739 -9.9979739 -13.035053 -0.17385144 0.23934056 -39.170649 -9.9979739 0 1032100 -9.9988225 -9.9988225 -0.39377943 -0.27837781 -0.12729678 -0.77566368 -9.9988225 0 1032200 -9.9988378 -9.9988378 0.0071043158 0.035178991 0.054371683 -0.068237727 -9.9988378 0 1032300 -9.9988381 -9.9988381 0.044123058 0.055880993 0.046531289 0.029956893 -9.9988381 0 1032400 -9.9988381 -9.9988381 0.00084126514 -0.00093263204 -0.0015940515 0.005050479 -9.9988381 0 1032500 -9.9988381 -9.9988381 0.00063907199 0.0010781937 0.00013894326 0.00070007898 -9.9988381 0 1032600 -9.9988381 -9.9988381 0.00043278627 0.00061518571 0.00044663707 0.00023653602 -9.9988381 0 1032700 -9.9988381 -9.9988381 9.9471349e-07 1.6835158e-06 8.1978943e-07 4.8083525e-07 -9.9988381 0 1032800 -9.9988381 -9.9988381 2.4932246e-08 8.8146319e-08 1.9398416e-08 -3.2747999e-08 -9.9988381 0 1032814 -9.9988381 -9.9988381 -7.3625603e-08 -6.8364592e-08 -6.3237074e-08 -8.9275143e-08 -9.9988381 0 Loop time of 6.06952 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99797392645 -9.99883809652 -9.99883809652 Force two-norm initial, final = 0.10513 4.33293e-10 Force max component initial, final = 0.102829 2.34373e-10 Final line search alpha, max atom move = 1 2.34373e-10 Iterations, force evaluations = 775 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8579 | 5.8579 | 5.8579 | 0.0 | 96.51 Neigh | 0.032399 | 0.032399 | 0.032399 | 0.0 | 0.53 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 0.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01 Other | | 0.133 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032814 -10.005746 -10.005746 -13.594123 -1.4355993 0.7065514 -40.053321 -10.005746 0 1032900 -10.006652 -10.006652 0.26613985 0.30730837 0.25894176 0.23216941 -10.006652 0 1033000 -10.006667 -10.006667 0.0084844669 0.051556467 -0.015913332 -0.010189735 -10.006667 0 1033100 -10.006667 -10.006667 0.01076651 0.016898684 0.0014721768 0.01392867 -10.006667 0 1033200 -10.006667 -10.006667 -0.0098506129 -0.0021839326 -0.01162891 -0.015738996 -10.006667 0 1033300 -10.006667 -10.006667 -0.00066312286 -0.0011725704 -0.0010249351 0.00020813693 -10.006667 0 1033378 -10.006667 -10.006667 -4.2853344e-07 1.5941112e-05 4.1171303e-05 -5.8398015e-05 -10.006667 0 Loop time of 4.39237 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0057458688 -10.006667414 -10.006667414 Force two-norm initial, final = 0.107583 2.2388e-07 Force max component initial, final = 0.105084 1.53225e-07 Final line search alpha, max atom move = 1 1.53225e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2217 | 4.2217 | 4.2217 | 0.0 | 96.11 Neigh | 0.039832 | 0.039832 | 0.039832 | 0.0 | 0.91 Comm | 0.033722 | 0.033722 | 0.033722 | 0.0 | 0.77 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.02 Other | | 0.09632 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 1033378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033378 -10.013495 -10.013495 -13.208313 -3.035847 1.6907093 -38.279801 -10.013495 0 1033400 -10.014243 -10.014243 -1.3154201 -1.6017114 -0.052721219 -2.2918276 -10.014243 0 1033500 -10.014351 -10.014351 -0.06301706 -0.15162607 0.11405265 -0.15147776 -10.014351 0 1033600 -10.014352 -10.014352 0.012242212 -0.0062829409 0.03682788 0.0061816976 -10.014352 0 1033700 -10.014352 -10.014352 0.0051825466 0.01967655 0.023305001 -0.027433911 -10.014352 0 1033800 -10.014352 -10.014352 -0.0097721795 0.0047767032 -0.019239741 -0.014853501 -10.014352 0 1033900 -10.014352 -10.014352 0.01011186 0.0043497216 0.018420529 0.0075653289 -10.014352 0 1034000 -10.014352 -10.014352 0.0014271137 -0.0045205411 0.0052863599 0.0035155222 -10.014352 0 1034100 -10.014352 -10.014352 -0.00085418631 0.00019484667 -0.00075551493 -0.0020018907 -10.014352 0 1034200 -10.014352 -10.014352 -0.0014564431 0.00085810686 -0.0027670089 -0.0024604273 -10.014352 0 1034300 -10.014352 -10.014352 -1.4685071e-05 -1.5835131e-05 -2.730859e-05 -9.1149139e-07 -10.014352 0 1034302 -10.014352 -10.014352 -1.1017693e-05 -1.038252e-05 4.77994e-06 -2.74505e-05 -10.014352 0 Loop time of 7.13243 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 = -10.0134953623 -10.014351611 -10.014351611 Force two-norm initial, final = 0.10317 8.42456e-08 Force max component initial, final = 0.100371 7.19829e-08 Final line search alpha, max atom move = 1 7.19829e-08 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8936 | 6.8936 | 6.8936 | 0.0 | 96.65 Neigh | 0.029642 | 0.029642 | 0.029642 | 0.0 | 0.42 Comm | 0.052219 | 0.052219 | 0.052219 | 0.0 | 0.73 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.1556 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1034302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034302 -10.020427 -10.020427 -11.73338 -4.9813259 2.9560799 -33.174893 -10.020427 0 1034400 -10.021062 -10.021062 0.70964495 0.40605718 1.0474935 0.67538416 -10.021062 0 1034500 -10.021066 -10.021066 0.12977176 0.001610213 0.2241287 0.16357637 -10.021066 0 1034600 -10.021067 -10.021067 -0.36209616 -0.53202415 -0.31288635 -0.24137799 -10.021067 0 1034700 -10.021069 -10.021069 0.034798982 0.03134899 0.029131314 0.043916643 -10.021069 0 1034800 -10.021069 -10.021069 0.011275801 0.0069312825 0.014489418 0.012406703 -10.021069 0 1034900 -10.021069 -10.021069 0.014569677 -0.059067767 0.048224015 0.054552784 -10.021069 0 1035000 -10.021069 -10.021069 0.0030050142 -0.00020499552 -0.0011646335 0.010384672 -10.021069 0 1035100 -10.021069 -10.021069 0.00047826592 7.0855099e-05 0.00063549308 0.00072844958 -10.021069 0 1035180 -10.021069 -10.021069 1.5168349e-06 1.8140484e-06 -4.7315328e-07 3.2096095e-06 -10.021069 0 Loop time of 6.90249 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 = -10.0204272107 -10.0210693693 -10.0210693693 Force two-norm initial, final = 0.0903521 1.70418e-08 Force max component initial, final = 0.0869375 8.41192e-09 Final line search alpha, max atom move = 1 8.41192e-09 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6729 | 6.6729 | 6.6729 | 0.0 | 96.67 Neigh | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.38 Comm | 0.050104 | 0.050104 | 0.050104 | 0.0 | 0.73 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.1523 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1035180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035180 -10.025549 -10.025549 -8.5326246 -6.724964 4.9584002 -23.83131 -10.025549 0 1035200 -10.025836 -10.025836 4.2210111 6.9852779 2.6217732 3.0559821 -10.025836 0 1035300 -10.025872 -10.025872 0.98535256 0.27616166 1.1926021 1.487294 -10.025872 0 1035400 -10.025875 -10.025875 -0.073929606 -0.016659586 -0.31365209 0.10852286 -10.025875 0 1035500 -10.025876 -10.025876 -0.098904334 -0.23625953 -0.19765429 0.13720082 -10.025876 0 1035600 -10.025877 -10.025877 0.0057288945 0.0020266649 0.0064030186 0.0087570002 -10.025877 0 1035700 -10.025878 -10.025878 0.0079871046 0.0043683367 0.011830229 0.0077627484 -10.025878 0 1035800 -10.025878 -10.025878 0.00018281957 -0.00019392792 -0.0012051471 0.0019475338 -10.025878 0 1035900 -10.025878 -10.025878 -4.4209751e-05 9.0140317e-05 0.00013384071 -0.00035661028 -10.025878 0 1035949 -10.025878 -10.025878 -1.1348366e-07 5.1927619e-07 -7.5475416e-08 -7.8425174e-07 -10.025878 0 Loop time of 5.90206 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 = -10.0255494341 -10.0258775021 -10.0258775021 Force two-norm initial, final = 0.0676287 4.93215e-08 Force max component initial, final = 0.0624232 1.01888e-08 Final line search alpha, max atom move = 0.5 5.09438e-09 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.704 | 5.704 | 5.704 | 0.0 | 96.64 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 0.41 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.74 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.1288 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1035949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035949 -10.028016 -10.028016 -4.0394838 -8.1163903 6.9525198 -10.954581 -10.028016 0 1036000 -10.028085 -10.028085 0.30423419 0.39381942 1.0220249 -0.50314174 -10.028085 0 1036100 -10.028087 -10.028087 -0.001587498 0.0069799808 0.0010441083 -0.012786583 -10.028087 0 1036200 -10.028087 -10.028087 0.0046706003 0.0021260214 -0.0044507749 0.016336554 -10.028087 0 1036300 -10.028087 -10.028087 -0.004709785 -0.0060127101 -0.0056580143 -0.0024586305 -10.028087 0 1036400 -10.028087 -10.028087 0.00045041928 0.00044891686 0.00060553023 0.00029681077 -10.028087 0 1036500 -10.028087 -10.028087 -0.00019585802 -0.00020780542 -3.2161298e-05 -0.00034760736 -10.028087 0 1036600 -10.028087 -10.028087 9.6684686e-05 0.00031377413 -0.00091071671 0.00088699664 -10.028087 0 1036655 -10.028087 -10.028087 -1.540116e-07 -7.4700434e-06 3.9484667e-06 3.0595419e-06 -10.028087 0 Loop time of 5.46512 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0280164769 -10.0280874675 -10.0280874675 Force two-norm initial, final = 0.0406141 3.64338e-07 Force max component initial, final = 0.028685 6.3383e-08 Final line search alpha, max atom move = 0.5 3.16915e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2942 | 5.2942 | 5.2942 | 0.0 | 96.87 Neigh | 0.011153 | 0.011153 | 0.011153 | 0.0 | 0.20 Comm | 0.03912 | 0.03912 | 0.03912 | 0.0 | 0.72 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.02 Other | | 0.1196 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1036655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036655 -10.027667 -10.027667 0.57195246 -8.8596698 8.3656862 2.209841 -10.027667 0 1036700 -10.027674 -10.027674 0.058463031 0.32356472 0.13181207 -0.2799877 -10.027674 0 1036800 -10.027674 -10.027674 0.0092583906 -0.004679213 0.0041973917 0.028256993 -10.027674 0 1036900 -10.027674 -10.027674 0.02014214 0.01123971 0.025038732 0.024147979 -10.027674 0 1037000 -10.027674 -10.027674 0.00122657 0.0031016913 -0.0076748553 0.0082528741 -10.027674 0 1037100 -10.027674 -10.027674 0.00028498939 0.00079695525 0.00065999395 -0.00060198103 -10.027674 0 1037200 -10.027674 -10.027674 -1.4612657e-05 -4.8018871e-05 -1.1508241e-05 1.5689141e-05 -10.027674 0 1037300 -10.027674 -10.027674 6.3171441e-07 1.1354102e-06 1.3282696e-06 -5.6853666e-07 -10.027674 0 1037400 -10.027674 -10.027674 1.0309132e-08 -2.4670492e-08 3.3723189e-08 2.1874698e-08 -10.027674 0 1037500 -10.027674 -10.027674 -1.7894621e-08 -2.900245e-08 -1.1278977e-08 -1.3402436e-08 -10.027674 0 1037600 -10.027674 -10.027674 2.3841374e-12 1.0588223e-09 -5.9288966e-10 -4.5878021e-10 -10.027674 0 1037700 -10.027674 -10.027674 3.1819145e-10 4.1417003e-10 -2.5260582e-10 7.9301015e-10 -10.027674 0 1037752 -10.027674 -10.027674 -6.8462913e-11 -7.556395e-11 -2.3206399e-11 -1.0661839e-10 -10.027674 0 Loop time of 8.37174 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 = energy tolerance Energy initial, next-to-last, final = -10.0276665424 -10.027674343 -10.027674343 Force two-norm initial, final = 0.0324539 3.74329e-13 Force max component initial, final = 0.0231961 2.7914e-13 Final line search alpha, max atom move = 1 2.7914e-13 Iterations, force evaluations = 1097 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1273 | 8.1273 | 8.1273 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059399 | 0.059399 | 0.059399 | 0.0 | 0.71 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.1835 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1037752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037752 -10.025162 -10.025162 4.7163951 -8.2623363 9.0919606 13.319561 -10.025162 0 1037800 -10.025253 -10.025253 0.1091709 -0.23699954 0.36881159 0.19570066 -10.025253 0 1037900 -10.025256 -10.025256 0.14370548 0.40946607 -0.056342839 0.077993206 -10.025256 0 1038000 -10.025257 -10.025257 -0.11719274 -0.30068697 0.029263595 -0.080154845 -10.025257 0 1038100 -10.025257 -10.025257 0.0013942846 0.03994586 -0.052268871 0.016505865 -10.025257 0 1038200 -10.025257 -10.025257 0.01286437 0.0068666058 0.0032533524 0.028473152 -10.025257 0 1038300 -10.025257 -10.025257 0.0049936366 0.0019514839 -0.0039379438 0.01696737 -10.025257 0 1038400 -10.025257 -10.025257 0.0006398277 -0.0011887855 -0.0010045723 0.0041128409 -10.025257 0 1038476 -10.025257 -10.025257 -4.3424729e-07 1.3264154e-06 5.1858513e-06 -7.8150085e-06 -10.025257 0 Loop time of 5.63206 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0251616751 -10.0252570361 -10.0252570361 Force two-norm initial, final = 0.0481026 1.33694e-07 Force max component initial, final = 0.0348735 2.94848e-08 Final line search alpha, max atom move = 0.5 1.47424e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4604 | 5.4604 | 5.4604 | 0.0 | 96.95 Neigh | 0.0065899 | 0.0065899 | 0.0065899 | 0.0 | 0.12 Comm | 0.040214 | 0.040214 | 0.040214 | 0.0 | 0.71 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.1238 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 1038476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038476 -10.021522 -10.021522 6.9505495 -7.49135 8.9196751 19.423323 -10.021522 0 1038500 -10.021696 -10.021696 -0.65664246 -1.726722 3.3027543 -3.5459597 -10.021696 0 1038600 -10.021717 -10.021717 -0.028479968 0.016009673 -0.037925773 -0.063523805 -10.021717 0 1038700 -10.021717 -10.021717 -0.067127252 -0.022508582 -0.1510493 -0.027823879 -10.021717 0 1038800 -10.021717 -10.021717 -0.0015880208 -0.0054045366 2.5737995e-05 0.00061473605 -10.021717 0 1038839 -10.021717 -10.021717 -4.8672583e-06 2.0260567e-05 2.0515699e-05 -5.5378041e-05 -10.021717 0 Loop time of 2.87117 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0215215562 -10.0217174372 -10.0217174372 Force two-norm initial, final = 0.0604588 2.61068e-07 Force max component initial, final = 0.0508626 1.45006e-07 Final line search alpha, max atom move = 0.5 7.25029e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7765 | 2.7765 | 2.7765 | 0.0 | 96.70 Neigh | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 0.35 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Other | | 0.0633 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1038839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038839 -10.017604 -10.017604 7.7504108 -6.4316092 8.0399033 21.642938 -10.017604 0 1038900 -10.017834 -10.017834 -0.8412854 1.9062827 -1.833159 -2.5969799 -10.017834 0 1039000 -10.017837 -10.017837 0.038430773 -0.06296603 0.1312934 0.046964949 -10.017837 0 1039100 -10.017838 -10.017838 0.0015963774 0.0050814839 -0.0057756338 0.0054832821 -10.017838 0 1039200 -10.017838 -10.017838 0.0013834973 -0.037237311 0.0010758351 0.040311968 -10.017838 0 1039300 -10.017838 -10.017838 0.001899695 -0.0030050435 0.0038401164 0.0048640122 -10.017838 0 1039400 -10.017838 -10.017838 2.6256598e-05 -0.00013601532 -8.9256733e-05 0.00030404185 -10.017838 0 1039500 -10.017838 -10.017838 -1.9296881e-06 5.9182307e-06 -3.5058915e-05 2.335162e-05 -10.017838 0 1039545 -10.017838 -10.017838 -6.1351445e-10 -1.3094452e-08 9.0498286e-09 2.2040801e-09 -10.017838 0 Loop time of 5.48771 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 = -10.0176044789 -10.0178376403 -10.0178376403 Force two-norm initial, final = 0.0640971 2.7301e-09 Force max component initial, final = 0.0566882 5.2717e-10 Final line search alpha, max atom move = 0.5 2.63585e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3158 | 5.3158 | 5.3158 | 0.0 | 96.87 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.20 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.72 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.02 Other | | 0.1206 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1039545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039545 -10.013951 -10.013951 7.5593525 -5.1882008 6.9416641 20.924594 -10.013951 0 1039600 -10.014156 -10.014156 -0.053946497 -0.062852001 0.20783089 -0.30681838 -10.014156 0 1039700 -10.014162 -10.014162 0.053347777 0.19238389 -0.013899066 -0.018441493 -10.014162 0 1039800 -10.014162 -10.014162 0.011625219 0.019618217 -0.075507374 0.090764814 -10.014162 0 1039900 -10.014162 -10.014162 0.014899294 0.015025932 0.013049238 0.016622713 -10.014162 0 1040000 -10.014162 -10.014162 -0.0015324462 -0.0021194716 -0.0037457158 0.0012678486 -10.014162 0 1040100 -10.014162 -10.014162 -0.00059671178 0.0024533484 -0.0018806562 -0.0023628276 -10.014162 0 1040200 -10.014162 -10.014162 -5.6333316e-05 -0.00010777083 -5.6832754e-05 -4.396366e-06 -10.014162 0 1040252 -10.014162 -10.014162 -4.5444455e-08 -9.313804e-08 -7.1326125e-08 2.81308e-08 -10.014162 0 Loop time of 5.4118 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0139509098 -10.0141624098 -10.0141624098 Force two-norm initial, final = 0.0605943 9.28108e-09 Force max component initial, final = 0.0548209 2.42679e-09 Final line search alpha, max atom move = 0.5 1.21339e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.241 | 5.241 | 5.241 | 0.0 | 96.84 Neigh | 0.01241 | 0.01241 | 0.01241 | 0.0 | 0.23 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.1182 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 1040252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040252 -10.010876 -10.010876 6.4414615 -3.9488378 5.4410229 17.832199 -10.010876 0 1040300 -10.011023 -10.011023 -0.60198338 -0.4583087 -0.40937953 -0.9382619 -10.011023 0 1040400 -10.011027 -10.011027 -0.36595157 -0.6290238 -0.48828341 0.019452489 -10.011027 0 1040500 -10.011029 -10.011029 0.014655745 -0.025170685 -0.020448829 0.089586749 -10.011029 0 1040600 -10.01103 -10.01103 -0.057913332 -0.1690416 0.019765299 -0.024463695 -10.01103 0 1040700 -10.01103 -10.01103 -0.01107669 -0.013113215 -0.0095361368 -0.010580718 -10.01103 0 1040800 -10.01103 -10.01103 0.0052779606 0.0043791934 0.0058331885 0.0056215 -10.01103 0 1040900 -10.01103 -10.01103 1.7819084e-06 -0.00011752235 -6.7502746e-06 0.00012961835 -10.01103 0 1041000 -10.01103 -10.01103 2.5206328e-05 2.6373707e-05 7.0687257e-05 -2.1441979e-05 -10.01103 0 1041100 -10.01103 -10.01103 2.5290777e-05 -0.00015183054 7.7684251e-05 0.00015001862 -10.01103 0 1041200 -10.01103 -10.01103 -1.7396261e-06 3.537184e-06 -4.176801e-06 -4.5792613e-06 -10.01103 0 1041300 -10.01103 -10.01103 2.0412902e-08 1.2236848e-08 2.5754643e-08 2.3247216e-08 -10.01103 0 1041313 -10.01103 -10.01103 -3.1830887e-10 -2.4418564e-09 5.8941642e-09 -4.4072345e-09 -10.01103 0 Loop time of 8.14743 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0108755705 -10.0110296723 -10.0110296723 Force two-norm initial, final = 0.0510202 2.48054e-11 Force max component initial, final = 0.0467312 1.54492e-11 Final line search alpha, max atom move = 0.5 7.72458e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8943 | 7.8943 | 7.8943 | 0.0 | 96.89 Neigh | 0.013777 | 0.013777 | 0.013777 | 0.0 | 0.17 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.72 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.02 Other | | 0.179 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 1041313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041313 -10.008527 -10.008527 4.8966081 -2.94978 3.9595913 13.680013 -10.008527 0 1041400 -10.008618 -10.008618 -0.43703919 -0.16853536 -0.53456794 -0.60801426 -10.008618 0 1041500 -10.008619 -10.008619 -0.0076616751 -0.0098267807 -0.003204709 -0.0099535355 -10.008619 0 1041600 -10.008619 -10.008619 -0.016731216 -0.018100866 -0.021701253 -0.010391529 -10.008619 0 1041668 -10.008619 -10.008619 -2.93733e-06 -3.482429e-06 -3.2851902e-06 -2.0443708e-06 -10.008619 0 Loop time of 2.72209 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 = -10.0085273927 -10.0086186877 -10.0086186877 Force two-norm initial, final = 0.0389463 4.40366e-07 Force max component initial, final = 0.0358581 8.00775e-08 Final line search alpha, max atom move = 0.5 4.00388e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6294 | 2.6294 | 2.6294 | 0.0 | 96.59 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 0.46 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 0.74 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.02 Other | | 0.0595 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 1041668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041668 -10.006986 -10.006986 3.4158156 -1.7631512 2.7864067 9.2241912 -10.006986 0 1041700 -10.007024 -10.007024 -0.23959689 -0.29256778 -0.067594424 -0.35862846 -10.007024 0 1041800 -10.007026 -10.007026 0.044126899 -0.064954285 0.23584284 -0.038507856 -10.007026 0 1041900 -10.007026 -10.007026 0.11592331 0.009776056 0.22462826 0.11336563 -10.007026 0 1042000 -10.007026 -10.007026 -0.036929448 -0.046745864 -0.013524943 -0.050517536 -10.007026 0 1042100 -10.007027 -10.007027 0.0056979061 -0.026036614 -0.021097879 0.064228212 -10.007027 0 1042200 -10.007027 -10.007027 -0.0033509542 -0.0026104484 0.0013266558 -0.00876907 -10.007027 0 1042300 -10.007027 -10.007027 0.0042763589 0.0045801675 -3.1381115e-05 0.0082802902 -10.007027 0 1042400 -10.007027 -10.007027 -0.0004216148 0.00020239019 -0.00040653734 -0.0010606972 -10.007027 0 1042500 -10.007027 -10.007027 0.00032035494 0.00039963684 0.0002270207 0.00033440728 -10.007027 0 1042600 -10.007027 -10.007027 -0.00038976941 -0.0010823152 -0.00023534525 0.00014835217 -10.007027 0 1042700 -10.007027 -10.007027 -2.0592602e-05 -1.340118e-05 3.4107058e-05 -8.2483685e-05 -10.007027 0 1042725 -10.007027 -10.007027 -1.7473391e-07 -3.5550963e-07 -1.2805948e-07 -4.0632603e-08 -10.007027 0 Loop time of 8.05947 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 = -10.0069857731 -10.0070265508 -10.0070265508 Force two-norm initial, final = 0.0262118 5.03239e-08 Force max component initial, final = 0.0241827 9.90417e-09 Final line search alpha, max atom move = 0.5 4.95208e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8121 | 7.8121 | 7.8121 | 0.0 | 96.93 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 0.13 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.72 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.02 Other | | 0.1773 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1042725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042725 -10.006289 -10.006289 1.3748688 -1.0476087 1.1002329 4.0719822 -10.006289 0 1042800 -10.006297 -10.006297 0.12775869 0.09389742 0.2505241 0.038854544 -10.006297 0 1042900 -10.006298 -10.006298 -0.13220639 -0.083502891 -0.2148781 -0.098238167 -10.006298 0 1043000 -10.006298 -10.006298 0.013903244 0.0099282186 0.018775989 0.013005523 -10.006298 0 1043100 -10.006298 -10.006298 -5.9123502e-05 0.00012730503 -0.00037306241 6.838688e-05 -10.006298 0 1043200 -10.006298 -10.006298 0.00084154431 0.00026731329 -0.00057883887 0.0028361585 -10.006298 0 1043300 -10.006298 -10.006298 4.6590553e-05 4.1226901e-05 -7.2783195e-06 0.00010582308 -10.006298 0 1043400 -10.006298 -10.006298 5.1126311e-06 7.6132287e-06 -2.748188e-07 7.9994833e-06 -10.006298 0 1043435 -10.006298 -10.006298 1.7983046e-09 5.6837693e-08 1.2677965e-08 -6.4120744e-08 -10.006298 0 Loop time of 5.45832 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0062893763 -10.0062977784 -10.0062977784 Force two-norm initial, final = 0.0116417 2.5141e-10 Force max component initial, final = 0.0106767 1.68123e-10 Final line search alpha, max atom move = 0.5 8.40613e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2924 | 5.2924 | 5.2924 | 0.0 | 96.96 Neigh | 0.0046751 | 0.0046751 | 0.0046751 | 0.0 | 0.09 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 0.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.02 Other | | 0.1208 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48429 ave 48429 max 48429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48429 Ave neighs/atom = 417.491 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 : 1043435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043435 -10.006447 -10.006447 -0.24284499 0.24527485 -0.20537467 -0.76843516 -10.006447 0 1043500 -10.006447 -10.006447 -0.055026862 -0.052392188 -0.08894108 -0.023747319 -10.006447 0 1043600 -10.006447 -10.006447 -0.017086182 -0.0075892979 -0.017390561 -0.026278686 -10.006447 0 1043700 -10.006447 -10.006447 -0.00062483656 0.00052564937 -0.00061884775 -0.0017813113 -10.006447 0 1043800 -10.006447 -10.006447 -1.6121628e-05 -4.7781635e-05 -1.7414872e-05 1.6831624e-05 -10.006447 0 1043900 -10.006447 -10.006447 -0.0010746003 -0.0017951252 -0.0015951702 0.00016649448 -10.006447 0 1044000 -10.006447 -10.006447 -9.2797914e-05 -8.1316898e-05 -7.4375311e-05 -0.00012270153 -10.006447 0 1044100 -10.006447 -10.006447 -5.2184414e-05 -1.6487142e-05 -2.2607359e-05 -0.00011745874 -10.006447 0 1044121 -10.006447 -10.006447 1.4326076e-05 7.0066927e-06 7.8596135e-06 2.8111923e-05 -10.006447 0 Loop time of 5.33415 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 = energy tolerance Energy initial, next-to-last, final = -10.0064468122 -10.0064470986 -10.0064470986 Force two-norm initial, final = 0.00222418 8.51097e-08 Force max component initial, final = 0.00201494 7.37133e-08 Final line search alpha, max atom move = 1 7.37133e-08 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1776 | 5.1776 | 5.1776 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037916 | 0.037916 | 0.037916 | 0.0 | 0.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1176 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 1044121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044121 -10.007455 -10.007455 -1.8752569 1.3638466 -1.5094733 -5.4801439 -10.007455 0 1044200 -10.00747 -10.00747 -0.077302693 -0.091114474 -0.096743412 -0.044050195 -10.00747 0 1044300 -10.00747 -10.00747 -0.0036958931 0.038677284 -0.013317907 -0.036447057 -10.00747 0 1044400 -10.00747 -10.00747 0.026744205 0.035833527 0.016508016 0.02789107 -10.00747 0 1044500 -10.00747 -10.00747 0.00031440327 0.0012563095 0.0025196648 -0.0028327645 -10.00747 0 1044600 -10.00747 -10.00747 0.00011171529 0.00036834286 0.00042468574 -0.00045788273 -10.00747 0 1044700 -10.00747 -10.00747 0.0005233501 0.00058388773 0.00094754187 3.8620689e-05 -10.00747 0 1044800 -10.00747 -10.00747 0.00012187932 7.991831e-05 0.00011937765 0.00016634201 -10.00747 0 1044837 -10.00747 -10.00747 5.3631291e-07 8.0142882e-07 -1.074288e-06 1.8817979e-06 -10.00747 0 Loop time of 5.39579 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 = -10.0074550211 -10.0074704874 -10.0074704874 Force two-norm initial, final = 0.0156504 6.97291e-08 Force max component initial, final = 0.0143695 1.3933e-08 Final line search alpha, max atom move = 0.5 6.96649e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2332 | 5.2332 | 5.2332 | 0.0 | 96.99 Neigh | 0.0037189 | 0.0037189 | 0.0037189 | 0.0 | 0.07 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.72 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.1191 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044837 -10.009298 -10.009298 -3.8355547 1.8388988 -3.021454 -10.324109 -10.009298 0 1044900 -10.00935 -10.00935 -0.2425312 0.24465779 -0.59632409 -0.37592731 -10.00935 0 1045000 -10.009352 -10.009352 -0.064320806 -0.043359488 -0.059535538 -0.090067391 -10.009352 0 1045100 -10.009352 -10.009352 0.0033938716 0.0054095926 0.007246381 -0.0024743586 -10.009352 0 1045200 -10.009352 -10.009352 -0.0035029607 -0.012882909 -0.010402524 0.012776551 -10.009352 0 1045300 -10.009352 -10.009352 0.00074147903 0.00061341719 0.00067318111 0.00093783878 -10.009352 0 1045400 -10.009352 -10.009352 -1.2063588e-05 -1.173517e-06 -2.7356829e-06 -3.2281563e-05 -10.009352 0 1045467 -10.009352 -10.009352 -1.9270214e-06 -3.2513509e-06 -3.2703391e-06 7.406257e-07 -10.009352 0 Loop time of 4.83558 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 = -10.0092984444 -10.0093519418 -10.0093519418 Force two-norm initial, final = 0.0291928 1.22609e-08 Force max component initial, final = 0.0270689 8.57346e-09 Final line search alpha, max atom move = 1 8.57346e-09 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6835 | 4.6835 | 4.6835 | 0.0 | 96.86 Neigh | 0.010176 | 0.010176 | 0.010176 | 0.0 | 0.21 Comm | 0.035071 | 0.035071 | 0.035071 | 0.0 | 0.73 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1059 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 1045467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045467 -10.011925 -10.011925 -5.0187655 3.0315626 -4.0595444 -14.028315 -10.011925 0 1045500 -10.012022 -10.012022 -0.081398303 -0.96969354 1.8310588 -1.1055602 -10.012022 0 1045600 -10.01203 -10.01203 0.11737108 0.087596772 0.11971971 0.14479677 -10.01203 0 1045700 -10.01203 -10.01203 0.0086776599 -0.025741511 -0.021461075 0.073235565 -10.01203 0 1045800 -10.01203 -10.01203 -0.0073356341 -0.023115418 -0.027112296 0.028220812 -10.01203 0 1045900 -10.01203 -10.01203 0.0018219791 5.5376734e-05 0.0037607728 0.0016497878 -10.01203 0 1046000 -10.01203 -10.01203 -3.7074926e-06 -3.4669917e-05 2.8757771e-05 -5.2103321e-06 -10.01203 0 1046100 -10.01203 -10.01203 -2.8987656e-07 -1.0668513e-06 3.5516383e-07 -1.5794223e-07 -10.01203 0 1046200 -10.01203 -10.01203 1.3889897e-07 2.522976e-07 1.2670539e-07 3.769393e-08 -10.01203 0 1046300 -10.01203 -10.01203 8.7690799e-10 1.2040976e-09 2.8066964e-10 1.1459567e-09 -10.01203 0 1046301 -10.01203 -10.01203 -9.368993e-11 -2.4833729e-10 3.7402465e-10 -4.0675716e-10 -10.01203 0 Loop time of 6.41911 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 = -10.0119251191 -10.012029943 -10.012029943 Force two-norm initial, final = 0.0399339 2.66614e-12 Force max component initial, final = 0.0367757 1.06635e-12 Final line search alpha, max atom move = 1 1.06635e-12 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2178 | 6.2178 | 6.2178 | 0.0 | 96.86 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 0.21 Comm | 0.046193 | 0.046193 | 0.046193 | 0.0 | 0.72 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.1404 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 13 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 : 1046301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046301 -10.015221 -10.015221 -6.1892151 4.0132485 -5.2963075 -17.284586 -10.015221 0 1046400 -10.015377 -10.015377 -0.14589686 0.29133917 -0.17480451 -0.55422525 -10.015377 0 1046500 -10.015381 -10.015381 -0.069555659 -0.35962669 0.058067538 0.092892177 -10.015381 0 1046600 -10.015382 -10.015382 0.27075488 0.31903715 0.23362309 0.2596044 -10.015382 0 1046700 -10.015383 -10.015383 -0.13847851 0.011652076 -0.12724837 -0.29983924 -10.015383 0 1046800 -10.015383 -10.015383 -0.00085722675 -0.0071528994 0.0023344183 0.0022468009 -10.015383 0 1046900 -10.015383 -10.015383 0.00097943722 0.0022770408 0.00059587922 6.5391682e-05 -10.015383 0 1047000 -10.015383 -10.015383 -0.0005304013 -0.00070102173 -0.00032889064 -0.00056129154 -10.015383 0 1047032 -10.015383 -10.015383 2.8186953e-07 3.2850712e-06 2.2900053e-06 -4.7294679e-06 -10.015383 0 Loop time of 5.62254 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 = -10.015220553 -10.0153832017 -10.0153832017 Force two-norm initial, final = 0.0495674 4.37333e-08 Force max component initial, final = 0.0453033 1.23965e-08 Final line search alpha, max atom move = 0.5 6.19826e-09 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4413 | 5.4413 | 5.4413 | 0.0 | 96.78 Neigh | 0.015758 | 0.015758 | 0.015758 | 0.0 | 0.28 Comm | 0.041231 | 0.041231 | 0.041231 | 0.0 | 0.73 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.1232 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047032 -10.018983 -10.018983 -6.8912546 4.9608703 -6.494708 -19.139926 -10.018983 0 1047100 -10.019188 -10.019188 -0.12673511 -0.23344426 -0.0056493221 -0.14111174 -10.019188 0 1047200 -10.019189 -10.019189 -0.1095585 -0.17291648 -0.095414894 -0.06034412 -10.019189 0 1047300 -10.01919 -10.01919 -0.065183896 -0.051966162 -0.022861312 -0.12072421 -10.01919 0 1047400 -10.019191 -10.019191 -0.084263635 -0.043029707 -0.082953204 -0.12680799 -10.019191 0 1047500 -10.019191 -10.019191 0.021275243 -0.0082347665 0.031886984 0.040173511 -10.019191 0 1047600 -10.019191 -10.019191 -0.0089187391 0.011066038 -0.016828984 -0.020993272 -10.019191 0 1047700 -10.019191 -10.019191 0.00084798254 -0.0021389441 0.0020856313 0.0025972604 -10.019191 0 1047800 -10.019191 -10.019191 -8.8757273e-06 -9.4409006e-06 3.0876115e-05 -4.8062396e-05 -10.019191 0 1047900 -10.019191 -10.019191 -1.6860857e-05 -2.0580779e-05 -8.1691438e-07 -2.9184876e-05 -10.019191 0 1048000 -10.019191 -10.019191 -3.5335049e-08 -4.4102916e-07 -4.0918522e-08 3.7594254e-07 -10.019191 0 1048100 -10.019191 -10.019191 1.3687817e-08 6.0172948e-08 -7.6708676e-08 5.7599179e-08 -10.019191 0 1048200 -10.019191 -10.019191 -2.8510987e-08 -5.0121962e-08 -1.1834477e-08 -2.3576522e-08 -10.019191 0 1048259 -10.019191 -10.019191 -4.8889507e-10 -8.3329058e-10 -4.3766685e-12 -6.2901797e-10 -10.019191 0 Loop time of 9.3581 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0189825773 -10.0191910764 -10.0191910764 Force two-norm initial, final = 0.0556984 3.83158e-12 Force max component initial, final = 0.0501544 2.18271e-12 Final line search alpha, max atom move = 1 2.18271e-12 Iterations, force evaluations = 1227 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0668 | 9.0668 | 9.0668 | 0.0 | 96.89 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 0.17 Comm | 0.067701 | 0.067701 | 0.067701 | 0.0 | 0.72 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 Other | | 0.2058 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048259 -10.022846 -10.022846 -6.8589795 6.0337998 -7.4929324 -19.117806 -10.022846 0 1048300 -10.023048 -10.023048 1.0740721 1.5427592 0.48250629 1.1969508 -10.023048 0 1048400 -10.023057 -10.023057 -0.090360942 -0.26972092 0.042273216 -0.043635126 -10.023057 0 1048500 -10.023058 -10.023058 -0.28234411 -0.33524045 -0.40884836 -0.10294354 -10.023058 0 1048600 -10.023059 -10.023059 -0.011800057 -0.1737161 0.054850455 0.083465474 -10.023059 0 1048700 -10.02306 -10.02306 -0.078092217 -0.16144865 -0.069280745 -0.0035472524 -10.02306 0 1048800 -10.02306 -10.02306 0.01666454 0.026053463 -0.011085966 0.035026122 -10.02306 0 1048900 -10.02306 -10.02306 0.00412132 0.0064345719 0.0091096564 -0.0031802684 -10.02306 0 1049000 -10.02306 -10.02306 4.1118576e-05 -6.2807503e-05 -3.0019181e-05 0.00021618241 -10.02306 0 1049071 -10.02306 -10.02306 6.5933941e-06 5.2891899e-06 1.9166178e-05 -4.6751853e-06 -10.02306 0 Loop time of 6.2892 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0228463426 -10.0230596811 -10.0230596811 Force two-norm initial, final = 0.0572283 6.80988e-08 Force max component initial, final = 0.0500831 5.02022e-08 Final line search alpha, max atom move = 0.5 2.51011e-08 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0897 | 6.0897 | 6.0897 | 0.0 | 96.83 Neigh | 0.014267 | 0.014267 | 0.014267 | 0.0 | 0.23 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 0.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.1382 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 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 : 1049071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049071 -10.026209 -10.026209 -5.7521512 7.2280979 -8.1986163 -16.285935 -10.026209 0 1049100 -10.026355 -10.026355 0.53641716 0.99840216 1.4882802 -0.87743089 -10.026355 0 1049200 -10.026366 -10.026366 0.43028944 0.2322868 0.51395893 0.54462258 -10.026366 0 1049300 -10.026366 -10.026366 -0.029253217 -0.039717245 -0.006089675 -0.041952731 -10.026366 0 1049400 -10.026366 -10.026366 0.067820619 0.018364371 0.10177643 0.083321054 -10.026366 0 1049500 -10.026366 -10.026366 0.0058835222 0.015621632 -0.013556665 0.0155856 -10.026366 0 1049600 -10.026366 -10.026366 -2.8034169e-05 -3.7659682e-05 -4.4877243e-05 -1.56558e-06 -10.026366 0 1049700 -10.026366 -10.026366 -2.1210325e-07 -1.513926e-06 -1.7996385e-06 2.6772547e-06 -10.026366 0 1049776 -10.026366 -10.026366 -1.6273753e-09 8.9391983e-09 -1.6330945e-08 2.5096204e-09 -10.026366 0 Loop time of 5.52128 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0262086588 -10.0263661354 -10.0263661354 Force two-norm initial, final = 0.0523089 5.78245e-11 Force max component initial, final = 0.0426533 4.27689e-11 Final line search alpha, max atom move = 0.5 2.13844e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3456 | 5.3456 | 5.3456 | 0.0 | 96.82 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 0.24 Comm | 0.039954 | 0.039954 | 0.039954 | 0.0 | 0.72 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049776 -10.028208 -10.028208 -3.5529358 7.9340262 -8.5321974 -10.060636 -10.028208 0 1049800 -10.02826 -10.02826 -0.29341815 -0.32634329 -0.72285952 0.16894836 -10.02826 0 1049900 -10.028266 -10.028266 -0.012941811 -0.058710434 0.062721854 -0.042836852 -10.028266 0 1050000 -10.028266 -10.028266 0.053118277 0.013676597 0.066639808 0.079038425 -10.028266 0 1050100 -10.028266 -10.028266 -0.015233265 -0.084185082 -0.038015074 0.076500362 -10.028266 0 1050200 -10.028266 -10.028266 -0.00063415621 -0.010355871 0.036865753 -0.028412351 -10.028266 0 1050300 -10.028266 -10.028266 0.00075588614 0.005033351 0.0037213563 -0.0064870488 -10.028266 0 1050400 -10.028266 -10.028266 0.0027588324 0.012779012 0.00037255281 -0.0048750677 -10.028266 0 1050500 -10.028266 -10.028266 -0.00060026108 0.00067379405 -0.00068428474 -0.0017902926 -10.028266 0 1050600 -10.028266 -10.028266 -1.7184469e-05 1.0796413e-06 -7.0216516e-05 1.7583467e-05 -10.028266 0 1050700 -10.028266 -10.028266 -7.5215379e-05 5.6476925e-05 -6.5384079e-05 -0.00021673898 -10.028266 0 1050783 -10.028266 -10.028266 3.407967e-06 1.8425174e-06 3.51638e-06 4.8650035e-06 -10.028266 0 Loop time of 7.83732 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 = -10.0282077862 -10.028266446 -10.028266446 Force two-norm initial, final = 0.0407305 1.76098e-08 Force max component initial, final = 0.0263436 1.27395e-08 Final line search alpha, max atom move = 1 1.27395e-08 Iterations, force evaluations = 1007 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5975 | 7.5975 | 7.5975 | 0.0 | 96.94 Neigh | 0.0089388 | 0.0089388 | 0.0089388 | 0.0 | 0.11 Comm | 0.056469 | 0.056469 | 0.056469 | 0.0 | 0.72 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.02 Other | | 0.1729 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1050783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050783 -10.027901 -10.027901 0.76504421 8.6507218 -8.02103 1.6654408 -10.027901 0 1050800 -10.027906 -10.027906 -0.048962272 0.40088364 -0.28434252 -0.26342794 -10.027906 0 1050900 -10.027906 -10.027906 -0.00067929316 -0.0044063112 0.00015174189 0.0022166898 -10.027906 0 1051000 -10.027906 -10.027906 3.5696628e-05 4.7998641e-05 0.00010266848 -4.3577234e-05 -10.027906 0 1051100 -10.027906 -10.027906 -3.7266319e-06 -1.2452978e-05 -4.8376393e-05 4.9649476e-05 -10.027906 0 1051141 -10.027906 -10.027906 -1.0855065e-08 -1.2569833e-05 1.3082198e-05 -5.4493015e-07 -10.027906 0 Loop time of 2.77943 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0279005009 -10.0279064556 -10.0279064556 Force two-norm initial, final = 0.0312091 7.61483e-08 Force max component initial, final = 0.022649 3.42592e-08 Final line search alpha, max atom move = 0.5 1.71296e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.698 | 2.698 | 2.698 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 0.71 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Other | | 0.0612 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051141 -10.024694 -10.024694 6.0649657 8.5057163 -6.7563114 16.445492 -10.024694 0 1051200 -10.024828 -10.024828 -0.35623824 -0.74410654 -0.39021557 0.065607395 -10.024828 0 1051300 -10.024833 -10.024833 -0.046097119 -0.21656234 -0.08368322 0.1619542 -10.024833 0 1051400 -10.024834 -10.024834 0.20032674 0.28906576 0.16387054 0.14804392 -10.024834 0 1051500 -10.024835 -10.024835 -0.044506394 -0.062300676 -0.028730184 -0.042488322 -10.024835 0 1051600 -10.024835 -10.024835 0.013613482 0.0016343608 0.022072945 0.017133139 -10.024835 0 1051700 -10.024835 -10.024835 -0.00011572078 0.0010424436 -0.00065673831 -0.00073286758 -10.024835 0 1051800 -10.024835 -10.024835 -0.00035642585 -0.00050251516 -0.00031004002 -0.00025672235 -10.024835 0 1051847 -10.024835 -10.024835 6.7714817e-08 7.8341865e-07 -1.0625836e-06 4.8230937e-07 -10.024835 0 Loop time of 5.52311 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 = -10.0246941859 -10.0248349932 -10.0248349932 Force two-norm initial, final = 0.0525422 1.89047e-07 Force max component initial, final = 0.043058 4.34787e-08 Final line search alpha, max atom move = 0.5 2.17394e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3459 | 5.3459 | 5.3459 | 0.0 | 96.79 Neigh | 0.01465 | 0.01465 | 0.01465 | 0.0 | 0.27 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1215 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 14 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 : 1051847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051847 -10.018838 -10.018838 11.42366 7.5089738 -4.9418417 31.703848 -10.018838 0 1051900 -10.019299 -10.019299 -0.073186061 0.15035872 0.38663033 -0.75654723 -10.019299 0 1052000 -10.019315 -10.019315 0.38667438 0.66093372 0.029736647 0.46935278 -10.019315 0 1052100 -10.019316 -10.019316 0.10094881 0.26002397 -0.015701065 0.058523523 -10.019316 0 1052200 -10.019316 -10.019316 0.010068314 -0.022281281 -0.078179847 0.13066607 -10.019316 0 1052300 -10.019316 -10.019316 -0.0068217717 -0.014592682 -0.0074602283 0.0015875957 -10.019316 0 1052400 -10.019316 -10.019316 -0.0040851463 -0.0057787455 -0.0057177796 -0.00075891369 -10.019316 0 1052500 -10.019316 -10.019316 -0.0018167219 -0.0014845422 -0.0027300366 -0.001235587 -10.019316 0 1052600 -10.019316 -10.019316 -2.5156501e-05 -3.3729394e-05 -4.4478036e-05 2.7379257e-06 -10.019316 0 1052632 -10.019316 -10.019316 -2.0224967e-05 -6.8829981e-06 -2.4109714e-06 -5.1380932e-05 -10.019316 0 Loop time of 6.06985 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0188381029 -10.0193156303 -10.0193156303 Force two-norm initial, final = 0.088315 1.62524e-07 Force max component initial, final = 0.0830241 1.34541e-07 Final line search alpha, max atom move = 0.5 6.72704e-08 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8674 | 5.8674 | 5.8674 | 0.0 | 96.66 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.37 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.74 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.02 Other | | 0.1341 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052632 -10.011339 -10.011339 15.034444 5.4897588 -3.2097099 42.823282 -10.011339 0 1052700 -10.012147 -10.012147 -0.1374885 -0.24094868 -0.15704987 -0.01446695 -10.012147 0 1052800 -10.012171 -10.012171 0.00062033772 -0.032373568 0.015328488 0.018906093 -10.012171 0 1052900 -10.012171 -10.012171 -0.007043233 -0.012332555 -0.011967621 0.0031704774 -10.012171 0 1053000 -10.012171 -10.012171 -0.00019213337 -0.00068833617 0.002238533 -0.0021265969 -10.012171 0 1053041 -10.012171 -10.012171 1.9116491e-05 0.00023571274 0.00016781492 -0.00034617819 -10.012171 0 Loop time of 3.1459 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0113387406 -10.0121713616 -10.0121713616 Force two-norm initial, final = 0.116205 2.3221e-06 Force max component initial, final = 0.112185 9.06791e-07 Final line search alpha, max atom move = 1 9.06791e-07 Iterations, force evaluations = 409 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0164 | 3.0164 | 3.0164 | 0.0 | 95.88 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 1.13 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 0.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.02 Other | | 0.06876 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1053041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053041 -10.00329 -10.00329 16.967812 3.4479766 -1.7580128 49.213473 -10.00329 0 1053100 -10.004309 -10.004309 1.7356774 1.7018618 1.5840795 1.921091 -10.004309 0 1053200 -10.004334 -10.004334 -0.42914536 -0.41611964 -0.70933298 -0.16198347 -10.004334 0 1053300 -10.004336 -10.004336 -0.23128212 0.10292371 -0.5332301 -0.26353997 -10.004336 0 1053400 -10.004338 -10.004338 -0.76838795 -0.56128556 -0.96142844 -0.78244987 -10.004338 0 1053500 -10.004338 -10.004338 0.0464141 -0.0066994921 0.043869357 0.10207244 -10.004338 0 1053600 -10.004338 -10.004338 0.001515004 0.0016805237 0.0027844806 8.0007824e-05 -10.004338 0 1053700 -10.004338 -10.004338 -0.00022000304 -0.00025098814 0.0031697801 -0.0035788011 -10.004338 0 1053762 -10.004338 -10.004338 -4.4667819e-06 2.5694985e-05 -5.420155e-05 1.510622e-05 -10.004338 0 Loop time of 5.57408 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0032896059 -10.0043384486 -10.0043384486 Force two-norm initial, final = 0.132508 5.6739e-07 Force max component initial, final = 0.128989 1.42141e-07 Final line search alpha, max atom move = 0.5 7.10706e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3768 | 5.3768 | 5.3768 | 0.0 | 96.46 Neigh | 0.032036 | 0.032036 | 0.032036 | 0.0 | 0.57 Comm | 0.041661 | 0.041661 | 0.041661 | 0.0 | 0.75 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.02 Other | | 0.1225 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1053762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053762 -9.9954878 -9.9954878 17.064359 1.45324 -0.75878102 50.498619 -9.9954878 0 1053800 -9.9964945 -9.9964945 8.2696887 9.931702 1.1677961 13.709568 -9.9964945 0 1053900 -9.9965627 -9.9965627 -0.17763404 0.059559944 -0.092369666 -0.5000924 -9.9965627 0 1054000 -9.996563 -9.996563 0.0064514875 -0.0036942367 -0.0067858409 0.02983454 -9.996563 0 1054100 -9.9965631 -9.9965631 0.0021808384 0.017662626 -0.019320442 0.0082003305 -9.9965631 0 1054200 -9.9965631 -9.9965631 -0.009905348 0.010090679 -0.02313549 -0.016671233 -9.9965631 0 1054300 -9.9965631 -9.9965631 0.00031012421 9.9904771e-05 0.00075991024 7.0557613e-05 -9.9965631 0 1054400 -9.9965631 -9.9965631 -0.00044089988 -0.0010749261 -0.00026552619 1.7752678e-05 -9.9965631 0 1054471 -9.9965631 -9.9965631 6.7601274e-07 -5.1458124e-06 -4.2761459e-06 1.1449996e-05 -9.9965631 0 Loop time of 5.59215 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99548777386 -9.99656309082 -9.99656309082 Force two-norm initial, final = 0.135622 1.82048e-07 Force max component initial, final = 0.132433 4.11905e-08 Final line search alpha, max atom move = 0.5 2.05953e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3913 | 5.3913 | 5.3913 | 0.0 | 96.41 Neigh | 0.033814 | 0.033814 | 0.033814 | 0.0 | 0.60 Comm | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.02 Other | | 0.1241 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1054471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054471 -9.9883247 -9.9883247 15.956435 -0.32118028 -0.19805553 48.38854 -9.9883247 0 1054500 -9.9892216 -9.9892216 -0.22769287 -0.25984731 0.34679988 -0.77003119 -9.9892216 0 1054600 -9.9892966 -9.9892966 -0.10721457 -0.07217556 -0.23847276 -0.010995389 -9.9892966 0 1054700 -9.9892996 -9.9892996 0.020151047 -0.010973689 -0.010460734 0.081887566 -9.9892996 0 1054800 -9.9892997 -9.9892997 -0.034584241 -0.037271138 0.031045777 -0.097527364 -9.9892997 0 1054900 -9.9892997 -9.9892997 0.0063754163 0.019907492 -0.0010416437 0.00026040076 -9.9892997 0 1054950 -9.9892997 -9.9892997 0.00035371876 0.00081962221 -7.8298924e-05 0.00031983299 -9.9892997 0 Loop time of 3.77153 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98832467507 -9.98929967194 -9.98929967194 Force two-norm initial, final = 0.12988 2.36648e-06 Force max component initial, final = 0.126975 2.15226e-06 Final line search alpha, max atom move = 1 2.15226e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6327 | 3.6327 | 3.6327 | 0.0 | 96.32 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 0.72 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 0.75 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.02 Other | | 0.08265 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 1054950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054950 -9.9819867 -9.9819867 14.485761 -1.0562394 0.15853057 44.354993 -9.9819867 0 1055000 -9.9827719 -9.9827719 2.9857076 0.065294148 1.1912079 7.7006207 -9.9827719 0 1055100 -9.9827922 -9.9827922 -0.12760286 -0.096379481 -0.32924849 0.042819397 -9.9827922 0 1055200 -9.982794 -9.982794 -0.16021761 -0.018774782 -0.33972176 -0.12215627 -9.982794 0 1055300 -9.9827965 -9.9827965 0.078527803 0.17472649 0.19617539 -0.13531847 -9.9827965 0 1055400 -9.9827991 -9.9827991 -0.039987312 -0.038231842 -0.044129773 -0.037600321 -9.9827991 0 1055500 -9.9827993 -9.9827993 -0.010087114 -0.0096932709 -0.016310751 -0.0042573192 -9.9827993 0 1055600 -9.9827993 -9.9827993 -0.0041111946 -0.0069425225 -0.0017305152 -0.003660546 -9.9827993 0 1055700 -9.9827993 -9.9827993 0.0017138313 -0.0011751379 0.0031896804 0.0031269512 -9.9827993 0 1055800 -9.9827993 -9.9827993 0.00044258393 0.0012604606 -0.00062544735 0.00069273856 -9.9827993 0 1055900 -9.9827993 -9.9827993 0.00092076808 0.0002168119 0.0010875799 0.0014579125 -9.9827993 0 1056000 -9.9827993 -9.9827993 9.6820142e-05 8.2521288e-05 0.00010289724 0.0001050419 -9.9827993 0 1056094 -9.9827993 -9.9827993 -3.0771891e-06 -2.614572e-06 -2.9649423e-06 -3.6520531e-06 -9.9827993 0 Loop time of 8.7805 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98198671253 -9.98279930354 -9.98279930354 Force two-norm initial, final = 0.119065 1.48602e-08 Force max component initial, final = 0.11646 9.58871e-09 Final line search alpha, max atom move = 1 9.58871e-09 Iterations, force evaluations = 1144 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4959 | 8.4959 | 8.4959 | 0.0 | 96.76 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 0.29 Comm | 0.06409 | 0.06409 | 0.06409 | 0.0 | 0.73 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.01 Other | | 0.1937 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1056094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056094 -9.9840334 -9.9840334 -2.4109758 -0.59968968 0.92296814 -7.5562057 -9.9840334 0 1056100 -9.984053 -9.984053 -0.71221927 -0.80593741 -1.0156313 -0.31508912 -9.984053 0 1056200 -9.9840619 -9.9840619 0.0025690385 0.0028849585 0.0023587983 0.0024633586 -9.9840619 0 1056300 -9.9840619 -9.9840619 -0.00032640951 -0.00034613307 -0.00039994495 -0.00023315051 -9.9840619 0 1056400 -9.9840619 -9.9840619 -7.2401848e-05 5.1324346e-05 -0.00012595241 -0.00014257748 -9.9840619 0 1056449 -9.9840619 -9.9840619 -2.5024022e-09 -1.1903467e-07 1.2587232e-07 -1.4344852e-08 -9.9840619 0 Loop time of 2.74839 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 = -9.98403342977 -9.98406193606 -9.98406193606 Force two-norm initial, final = 0.0204974 4.43142e-09 Force max component initial, final = 0.0198508 9.06619e-10 Final line search alpha, max atom move = 0.5 4.53309e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6609 | 2.6609 | 2.6609 | 0.0 | 96.82 Neigh | 0.0064383 | 0.0064383 | 0.0064383 | 0.0 | 0.23 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 0.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.02 Other | | 0.06037 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1056449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056449 -9.977784 -9.977784 12.514661 -1.8329427 0.46496953 38.911955 -9.977784 0 1056500 -9.9783871 -9.9783871 0.24223647 -0.76555052 1.1408779 0.35138201 -9.9783871 0 1056600 -9.978409 -9.978409 0.23207958 0.39843066 0.056182735 0.24162534 -9.978409 0 1056700 -9.9784098 -9.9784098 -0.023247477 -0.18167276 0.13898477 -0.027054434 -9.9784098 0 1056800 -9.9784108 -9.9784108 0.070117071 0.10844846 0.029961194 0.071941557 -9.9784108 0 1056900 -9.9784136 -9.9784136 0.0080792795 0.0132106 -0.013348528 0.024375766 -9.9784136 0 1057000 -9.9784136 -9.9784136 0.0059652448 0.006611649 0.0065995741 0.0046845114 -9.9784136 0 1057100 -9.9784136 -9.9784136 -0.00038834586 -0.00017509015 -0.00066706892 -0.00032287849 -9.9784136 0 1057200 -9.9784136 -9.9784136 -0.0001911293 0.00030196314 -0.00051009087 -0.00036526016 -9.9784136 0 1057300 -9.9784136 -9.9784136 4.1597333e-05 1.4459179e-05 7.369575e-05 3.663707e-05 -9.9784136 0 1057309 -9.9784136 -9.9784136 -4.0219143e-05 -7.5170684e-05 -3.4207685e-05 -1.127906e-05 -9.9784136 0 Loop time of 6.62606 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97778402367 -9.97841358509 -9.97841358509 Force two-norm initial, final = 0.104542 2.21517e-07 Force max component initial, final = 0.102214 1.97571e-07 Final line search alpha, max atom move = 1 1.97571e-07 Iterations, force evaluations = 860 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4007 | 6.4007 | 6.4007 | 0.0 | 96.60 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 0.43 Comm | 0.048963 | 0.048963 | 0.048963 | 0.0 | 0.74 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.02 Other | | 0.1466 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1057309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057309 -9.9731432 -9.9731432 10.605449 -2.0222037 0.41445546 33.424095 -9.9731432 0 1057400 -9.9736051 -9.9736051 0.29895408 0.23159387 0.090210107 0.57505825 -9.9736051 0 1057500 -9.9736084 -9.9736084 0.036272547 0.093597994 0.13542802 -0.12020838 -9.9736084 0 1057600 -9.9736108 -9.9736108 0.034429784 0.045467591 0.01005609 0.04776567 -9.9736108 0 1057700 -9.9736114 -9.9736114 -0.0019268471 0.0073061135 0.0067080604 -0.019794715 -9.9736114 0 1057800 -9.9736114 -9.9736114 -2.4890274e-05 -0.009135199 0.0021268927 0.0069336355 -9.9736114 0 1057900 -9.9736114 -9.9736114 0.00092704287 0.003868474 -0.0013134743 0.00022612895 -9.9736114 0 1057911 -9.9736114 -9.9736114 -0.00026484564 0.00071647713 -0.00073280034 -0.0007782137 -9.9736114 0 Loop time of 4.65304 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97314322227 -9.97361138826 -9.97361138826 Force two-norm initial, final = 0.0898617 4.2282e-06 Force max component initial, final = 0.0878421 2.04522e-06 Final line search alpha, max atom move = 1 2.04522e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4969 | 4.4969 | 4.4969 | 0.0 | 96.64 Neigh | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.39 Comm | 0.034323 | 0.034323 | 0.034323 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1027 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 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 : 1057911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057911 -9.9693164 -9.9693164 8.639104 -2.1530199 0.31637843 27.753953 -9.9693164 0 1058000 -9.9696423 -9.9696423 -0.016115249 -0.0079346819 -0.004819854 -0.035591211 -9.9696423 0 1058100 -9.9696426 -9.9696426 -0.020803109 -0.06341002 -0.07095137 0.071952065 -9.9696426 0 1058200 -9.9696426 -9.9696426 -0.0099365739 -0.018991764 -0.016151058 0.0053331006 -9.9696426 0 1058300 -9.9696426 -9.9696426 -0.0036876098 -0.0012251769 -0.00080679519 -0.0090308573 -9.9696426 0 1058400 -9.9696426 -9.9696426 -0.00044899952 -9.2312631e-05 -0.00024083272 -0.0010138532 -9.9696426 0 1058500 -9.9696426 -9.9696426 -0.00022622262 0.00037027265 -0.00097483804 -7.4102468e-05 -9.9696426 0 1058588 -9.9696426 -9.9696426 -2.1224663e-05 -6.1599255e-06 -1.6739643e-05 -4.0774421e-05 -9.9696426 0 Loop time of 5.25147 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 = -9.96931637611 -9.9696426188 -9.9696426188 Force two-norm initial, final = 0.0747043 1.17454e-07 Force max component initial, final = 0.0729724 1.07206e-07 Final line search alpha, max atom move = 1 1.07206e-07 Iterations, force evaluations = 677 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.078 | 5.078 | 5.078 | 0.0 | 96.70 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.34 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.73 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.02 Other | | 0.116 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1058588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058588 -9.9662674 -9.9662674 6.8973732 -1.9118984 0.37349085 22.230527 -9.9662674 0 1058600 -9.9664367 -9.9664367 0.27934741 0.10479767 0.62290068 0.11034388 -9.9664367 0 1058700 -9.9664783 -9.9664783 -0.10765821 -0.054828802 -0.096279387 -0.17186644 -9.9664783 0 1058800 -9.9664789 -9.9664789 -0.028701761 -0.064700119 -0.0056603094 -0.015744855 -9.9664789 0 1058900 -9.9664789 -9.9664789 -0.018405498 -0.0078283593 -0.017905523 -0.029482612 -9.9664789 0 1059000 -9.9664789 -9.9664789 -0.0018390318 -0.0006257693 -0.0053917232 0.00050039702 -9.9664789 0 1059100 -9.9664789 -9.9664789 -0.00027569158 -0.0029818071 0.00092413145 0.0012306009 -9.9664789 0 1059200 -9.9664789 -9.9664789 -0.00012771994 -8.7922106e-05 4.7510457e-05 -0.00034274818 -9.9664789 0 1059300 -9.9664789 -9.9664789 -4.1375703e-07 -1.5569012e-06 -1.1031543e-06 1.4187843e-06 -9.9664789 0 1059304 -9.9664789 -9.9664789 1.1139241e-08 1.3767903e-07 -1.4610906e-07 4.1847752e-08 -9.9664789 0 Loop time of 5.39836 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 = -9.9662673829 -9.96647894045 -9.96647894045 Force two-norm initial, final = 0.0598792 4.67984e-09 Force max component initial, final = 0.0584716 9.45861e-10 Final line search alpha, max atom move = 0.5 4.7293e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2251 | 5.2251 | 5.2251 | 0.0 | 96.79 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 0.25 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 0.74 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.02 Other | | 0.1191 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1059304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059304 -9.9639594 -9.9639594 5.3033916 -1.3430714 0.38508244 16.868164 -9.9639594 0 1059400 -9.9640801 -9.9640801 0.14192588 0.52202465 -0.06253343 -0.033713584 -9.9640801 0 1059500 -9.9640825 -9.9640825 -0.075765624 -0.13769146 -0.11545868 0.025853271 -9.9640825 0 1059600 -9.9640826 -9.9640826 -0.01303557 0.061153457 -0.012280282 -0.087979884 -9.9640826 0 1059700 -9.9640826 -9.9640826 -0.054034366 0.011585152 -0.065756411 -0.10793184 -9.9640826 0 1059800 -9.9640826 -9.9640826 -0.00056114526 0.007556062 -0.013558963 0.0043194648 -9.9640826 0 1059900 -9.9640826 -9.9640826 -0.00080669435 -0.0007522978 -0.0021945481 0.00052676286 -9.9640826 0 1060000 -9.9640826 -9.9640826 7.7858726e-05 5.8248165e-05 0.00016087356 1.4454456e-05 -9.9640826 0 1060014 -9.9640826 -9.9640826 8.8649075e-08 -1.481974e-06 3.9085695e-06 -2.1606482e-06 -9.9640826 0 Loop time of 5.47676 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96395937612 -9.96408262121 -9.96408262121 Force two-norm initial, final = 0.0454154 8.50883e-08 Force max component initial, final = 0.0443808 1.81302e-08 Final line search alpha, max atom move = 0.5 9.0651e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3009 | 5.3009 | 5.3009 | 0.0 | 96.79 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 0.25 Comm | 0.03995 | 0.03995 | 0.03995 | 0.0 | 0.73 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.02 Other | | 0.121 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1060014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060014 -9.9623671 -9.9623671 3.3994732 -1.2767626 0.10241349 11.372769 -9.9623671 0 1060100 -9.9624252 -9.9624252 0.0069215809 0.0075089166 0.04237857 -0.029122744 -9.9624252 0 1060200 -9.9624253 -9.9624253 -0.0046364078 -0.003355361 -0.0033817741 -0.0071720882 -9.9624253 0 1060300 -9.9624254 -9.9624254 -0.005569744 -0.0047010232 -0.0098229345 -0.0021852742 -9.9624254 0 1060400 -9.9624254 -9.9624254 0.00035314046 0.00026189845 0.00043827663 0.00035924629 -9.9624254 0 1060500 -9.9624254 -9.9624254 0.00015495289 0.00023744811 7.8076158e-05 0.00014933442 -9.9624254 0 1060600 -9.9624254 -9.9624254 5.5225331e-05 2.5712509e-05 8.3089228e-05 5.6874257e-05 -9.9624254 0 1060700 -9.9624254 -9.9624254 3.9286491e-05 6.16473e-05 2.0902154e-05 3.531002e-05 -9.9624254 0 1060750 -9.9624254 -9.9624254 -3.4025046e-09 1.0607637e-07 -1.0210414e-07 -1.4179738e-08 -9.9624254 0 Loop time of 5.58269 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 = -9.96236710716 -9.96242535161 -9.96242535161 Force two-norm initial, final = 0.0307258 3.05555e-09 Force max component initial, final = 0.0299293 5.12901e-10 Final line search alpha, max atom move = 0.5 2.56451e-10 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4105 | 5.4105 | 5.4105 | 0.0 | 96.92 Neigh | 0.0067809 | 0.0067809 | 0.0067809 | 0.0 | 0.12 Comm | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.1236 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1060750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060750 -9.9614717 -9.9614717 2.1132487 -0.47990976 0.10072796 6.7189278 -9.9614717 0 1060800 -9.9614909 -9.9614909 -0.17518976 -0.63803552 0.35266892 -0.24020269 -9.9614909 0 1060900 -9.9614912 -9.9614912 -0.0011062442 -0.0031884858 0.0091454129 -0.0092756598 -9.9614912 0 1061000 -9.9614912 -9.9614912 -0.0060209356 -0.0049224514 -0.0095470858 -0.0035932696 -9.9614912 0 1061069 -9.9614912 -9.9614912 -1.5988666e-05 6.958003e-06 0.00015815165 -0.00021307565 -9.9614912 0 Loop time of 2.4141 on 1 procs for 319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.961471719 -9.9614912438 -9.9614912438 Force two-norm initial, final = 0.0180612 1.50459e-06 Force max component initial, final = 0.0176848 5.60834e-07 Final line search alpha, max atom move = 1 5.60834e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3358 | 2.3358 | 2.3358 | 0.0 | 96.75 Neigh | 0.0067658 | 0.0067658 | 0.0067658 | 0.0 | 0.28 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 0.73 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Other | | 0.05342 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1061069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061069 -9.9612587 -9.9612587 0.59771043 0.030036632 0.076001343 1.6870933 -9.9612587 0 1061100 -9.9612599 -9.9612599 -0.17908759 -0.17832497 -0.11027185 -0.24866595 -9.9612599 0 1061200 -9.96126 -9.96126 -0.0082827456 -0.024892462 -0.012462379 0.012506605 -9.96126 0 1061300 -9.96126 -9.96126 -0.0041178177 -0.004997412 -0.0085010588 0.0011450177 -9.96126 0 1061400 -9.96126 -9.96126 -3.2908513e-05 -4.4524376e-05 -4.6159305e-05 -8.0418583e-06 -9.96126 0 1061424 -9.96126 -9.96126 -3.6460154e-09 1.063868e-07 -9.0294031e-08 -2.7030811e-08 -9.96126 0 Loop time of 2.70751 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 = -9.96125872742 -9.96125999848 -9.96125999848 Force two-norm initial, final = 0.00452976 6.2822e-09 Force max component initial, final = 0.004441 1.20146e-09 Final line search alpha, max atom move = 0.5 6.00732e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6283 | 2.6283 | 2.6283 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 0.71 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.02 Other | | 0.05941 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061424 -9.9617178 -9.9617178 -1.0300133 0.12496949 0.018429749 -3.2334391 -9.9617178 0 1061500 -9.9617224 -9.9617224 -0.10052926 -0.16325665 0.018495198 -0.15682632 -9.9617224 0 1061600 -9.9617224 -9.9617224 -0.011615256 -0.010911562 -0.012494972 -0.011439236 -9.9617224 0 1061700 -9.9617224 -9.9617224 -0.0023952337 -0.003899244 -0.015898999 0.012612542 -9.9617224 0 1061800 -9.9617224 -9.9617224 0.0032181658 0.0020449079 0.0042676077 0.0033419818 -9.9617224 0 1061900 -9.9617224 -9.9617224 -0.0017105419 -0.0010021868 -0.0035974193 -0.00053201973 -9.9617224 0 1062000 -9.9617224 -9.9617224 -5.7440959e-07 -1.530167e-06 3.181897e-06 -3.3749588e-06 -9.9617224 0 1062100 -9.9617224 -9.9617224 1.7450711e-07 2.3258239e-07 1.5099175e-08 2.7583975e-07 -9.9617224 0 1062137 -9.9617224 -9.9617224 -3.5388588e-10 -3.4063203e-09 -7.362896e-09 9.7075586e-09 -9.9617224 0 Loop time of 5.36963 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 = -9.96171775479 -9.96172244775 -9.96172244775 Force two-norm initial, final = 0.0086739 6.83861e-11 Force max component initial, final = 0.00851174 2.55542e-11 Final line search alpha, max atom move = 0.5 1.27771e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.208 | 5.208 | 5.208 | 0.0 | 96.99 Neigh | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.04 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.72 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.1199 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1062137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062137 -9.9628612 -9.9628612 -2.2452899 0.7958564 0.14253826 -7.6742644 -9.9628612 0 1062200 -9.9628887 -9.9628887 -0.037202144 -0.075157643 -0.035856502 -0.00059228561 -9.9628887 0 1062300 -9.9628893 -9.9628893 -0.0032369819 -0.0037908613 0.0030132971 -0.0089333813 -9.9628893 0 1062400 -9.9628893 -9.9628893 -9.5033821e-05 0.00056795049 -1.1362903e-05 -0.00084168905 -9.9628893 0 1062492 -9.9628893 -9.9628893 -4.9843531e-08 -2.563476e-06 2.3554759e-06 5.8469423e-08 -9.9628893 0 Loop time of 2.76297 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 = -9.96286117656 -9.96288927385 -9.96288927385 Force two-norm initial, final = 0.0207114 5.21522e-08 Force max component initial, final = 0.0202008 9.64231e-09 Final line search alpha, max atom move = 0.5 4.82115e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6779 | 2.6779 | 2.6779 | 0.0 | 96.92 Neigh | 0.004051 | 0.004051 | 0.004051 | 0.0 | 0.15 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 0.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.02 Other | | 0.06052 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1062492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062492 -9.9647013 -9.9647013 -3.8594471 1.0449101 -0.29408019 -12.329171 -9.9647013 0 1062500 -9.9647505 -9.9647505 0.5824864 0.70940259 0.64427971 0.39377691 -9.9647505 0 1062600 -9.9647742 -9.9647742 0.12234455 -0.039696784 0.28621714 0.1205133 -9.9647742 0 1062700 -9.9647745 -9.9647745 0.081696292 0.13839944 -0.00068260161 0.10737204 -9.9647745 0 1062800 -9.9647745 -9.9647745 0.016869542 0.03967899 -0.0032069275 0.014136563 -9.9647745 0 1062900 -9.9647746 -9.9647746 -0.002238322 -0.00095882249 -0.0010834815 -0.004672662 -9.9647746 0 1063000 -9.9647746 -9.9647746 0.0055411927 0.0031273932 0.0019236235 0.011572561 -9.9647746 0 1063100 -9.9647746 -9.9647746 -0.0012579671 -0.00083412108 -0.0010907239 -0.0018490561 -9.9647746 0 1063158 -9.9647746 -9.9647746 -4.1623367e-05 3.087015e-05 7.7189318e-07 -0.00015651214 -9.9647746 0 Loop time of 5.17914 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96470132101 -9.96477455237 -9.96477455237 Force two-norm initial, final = 0.0332103 4.47079e-07 Force max component initial, final = 0.0324502 4.11935e-07 Final line search alpha, max atom move = 1 4.11935e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0162 | 5.0162 | 5.0162 | 0.0 | 96.85 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 0.21 Comm | 0.037423 | 0.037423 | 0.037423 | 0.0 | 0.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.1138 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1063158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063158 -9.9672674 -9.9672674 -5.1795139 1.3862641 -0.26559231 -16.659213 -9.9672674 0 1063200 -9.9673954 -9.9673954 -0.12222404 -0.31187728 0.026146876 -0.080941705 -9.9673954 0 1063300 -9.9674033 -9.9674033 -0.74474024 -1.2836018 -0.90696157 -0.043657298 -9.9674033 0 1063400 -9.9674053 -9.9674053 -0.080725581 -0.080403322 -0.15809839 -0.0036750361 -9.9674053 0 1063500 -9.9674054 -9.9674054 -0.0095004024 0.046070619 -0.037914564 -0.036657262 -9.9674054 0 1063600 -9.9674054 -9.9674054 -0.00060987207 -0.00054796965 -0.0010470548 -0.00023459176 -9.9674054 0 1063700 -9.9674054 -9.9674054 2.1491098e-06 1.1591731e-05 5.1172212e-06 -1.0261623e-05 -9.9674054 0 1063800 -9.9674054 -9.9674054 2.048939e-07 -4.5088275e-08 1.1540469e-08 6.4822951e-07 -9.9674054 0 1063900 -9.9674054 -9.9674054 -3.0916724e-08 -2.6890613e-08 -5.1669707e-08 -1.4189852e-08 -9.9674054 0 1064000 -9.9674054 -9.9674054 -5.1037063e-11 -1.5207106e-10 1.8309721e-10 -1.8413734e-10 -9.9674054 0 1064100 -9.9674054 -9.9674054 -8.9852975e-12 -6.6649892e-12 8.6960135e-13 -2.1160505e-11 -9.9674054 0 1064139 -9.9674054 -9.9674054 1.1625926e-10 1.3817193e-10 3.7932895e-11 1.7267296e-10 -9.9674054 0 Loop time of 7.51665 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 = -9.96726741999 -9.96740540104 -9.96740540104 Force two-norm initial, final = 0.0448742 6.16854e-13 Force max component initial, final = 0.0438385 4.54385e-13 Final line search alpha, max atom move = 1 4.54385e-13 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2854 | 7.2854 | 7.2854 | 0.0 | 96.92 Neigh | 0.0088339 | 0.0088339 | 0.0088339 | 0.0 | 0.12 Comm | 0.054379 | 0.054379 | 0.054379 | 0.0 | 0.72 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.1666 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1064139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064139 -9.9705895 -9.9705895 -6.6577066 1.5749159 -0.36094884 -21.187087 -9.9705895 0 1064200 -9.9708065 -9.9708065 0.069725236 0.16817534 0.15046091 -0.10946054 -9.9708065 0 1064300 -9.9708133 -9.9708133 -0.13052255 -0.039893551 -0.022461358 -0.32921275 -9.9708133 0 1064400 -9.9708142 -9.9708142 -0.02472501 -0.19837824 -0.0066336856 0.1308369 -9.9708142 0 1064500 -9.9708147 -9.9708147 -0.0273287 -0.0071588744 -0.00077628774 -0.074050938 -9.9708147 0 1064600 -9.970815 -9.970815 -0.011452378 -0.036939083 7.5778321e-07 0.0025811913 -9.970815 0 1064700 -9.970815 -9.970815 -0.0052606026 0.016047773 -0.041164305 0.0093347234 -9.970815 0 1064800 -9.970815 -9.970815 -0.0028498647 -0.0019342588 0.0045648089 -0.011180144 -9.970815 0 1064900 -9.970815 -9.970815 -4.3130763e-05 -0.00026056197 -0.00034101857 0.00047218825 -9.970815 0 1065000 -9.970815 -9.970815 -0.00048873934 -1.8737307e-05 0.00049366967 -0.0019411504 -9.970815 0 1065100 -9.970815 -9.970815 0.00030116964 0.0002050288 0.00015933658 0.00053914352 -9.970815 0 1065200 -9.970815 -9.970815 -3.8490764e-07 1.4344987e-05 -4.0794721e-05 2.5295011e-05 -9.970815 0 1065211 -9.970815 -9.970815 -5.9303031e-06 8.2504988e-06 -3.8102994e-05 1.2061586e-05 -9.970815 0 Loop time of 8.15327 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97058949808 -9.97081504012 -9.97081504012 Force two-norm initial, final = 0.0570158 4.89136e-07 Force max component initial, final = 0.0557393 1.11901e-07 Final line search alpha, max atom move = 0.5 5.59503e-08 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8881 | 7.8881 | 7.8881 | 0.0 | 96.75 Neigh | 0.024222 | 0.024222 | 0.024222 | 0.0 | 0.30 Comm | 0.05975 | 0.05975 | 0.05975 | 0.0 | 0.73 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.02 Other | | 0.1796 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1065211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065211 -9.9747045 -9.9747045 -8.1325948 1.6168806 -0.50524778 -25.509417 -9.9747045 0 1065300 -9.9750333 -9.9750333 0.21805568 -0.87697511 0.22231355 1.3088286 -9.9750333 0 1065400 -9.975038 -9.975038 0.058083773 0.091828782 -0.043075289 0.12549783 -9.975038 0 1065500 -9.9750381 -9.9750381 0.0174629 0.060156192 0.010296648 -0.018064141 -9.9750381 0 1065600 -9.9750382 -9.9750382 -0.00041395375 0.039298719 0.0039077508 -0.044448332 -9.9750382 0 1065700 -9.9750382 -9.9750382 0.0012196025 0.010735093 -0.0041506795 -0.0029256061 -9.9750382 0 1065800 -9.9750382 -9.9750382 0.0038675985 0.0038310431 0.0082007849 -0.00042903243 -9.9750382 0 1065900 -9.9750382 -9.9750382 0.00046263735 0.00058898545 -0.0012508819 0.0020498085 -9.9750382 0 1065973 -9.9750382 -9.9750382 0.00033509462 7.2263131e-05 0.00060905962 0.0003239611 -9.9750382 0 Loop time of 5.89905 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 = -9.9747044723 -9.9750382248 -9.9750382248 Force two-norm initial, final = 0.0685971 1.8831e-06 Force max component initial, final = 0.0670885 1.60123e-06 Final line search alpha, max atom move = 1 1.60123e-06 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.707 | 5.707 | 5.707 | 0.0 | 96.74 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.31 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 0.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.02 Other | | 0.1296 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 1065973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065973 -9.979643 -9.979643 -9.4896104 1.5570871 -0.46654848 -29.55937 -9.979643 0 1066000 -9.9800645 -9.9800645 -0.4784706 -0.24598073 -0.59218249 -0.59724857 -9.9800645 0 1066100 -9.9801016 -9.9801016 -0.30673627 -0.36019581 -0.35917907 -0.20083392 -9.9801016 0 1066200 -9.9801021 -9.9801021 0.052613023 0.014560382 0.084645045 0.058633644 -9.9801021 0 1066300 -9.9801022 -9.9801022 -0.021644011 -0.056356707 0.047992204 -0.056567529 -9.9801022 0 1066400 -9.9801023 -9.9801023 -0.0033249809 -0.063877735 -0.013143586 0.067046379 -9.9801023 0 1066500 -9.9801023 -9.9801023 -0.0063806815 -0.012656233 -0.0063421222 -0.00014368952 -9.9801023 0 1066600 -9.9801023 -9.9801023 -0.00037018757 -0.0041704945 0.0035999149 -0.00053998309 -9.9801023 0 1066700 -9.9801023 -9.9801023 0.001047692 0.00025306162 0.0022420839 0.00064793041 -9.9801023 0 1066758 -9.9801023 -9.9801023 6.7955716e-05 0.00023402258 -0.00024723811 0.00021708267 -9.9801023 0 Loop time of 6.04056 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97964300997 -9.98010226341 -9.98010226341 Force two-norm initial, final = 0.0794389 1.06462e-06 Force max component initial, final = 0.0777089 6.49702e-07 Final line search alpha, max atom move = 1 6.49702e-07 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8391 | 5.8391 | 5.8391 | 0.0 | 96.66 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 0.38 Comm | 0.044561 | 0.044561 | 0.044561 | 0.0 | 0.74 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.1327 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1066758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066758 -9.9854127 -9.9854127 -10.684046 1.450348 -0.26027247 -33.242214 -9.9854127 0 1066800 -9.9859831 -9.9859831 -0.94912682 0.23422599 -1.5198073 -1.5617992 -9.9859831 0 1066900 -9.9859962 -9.9859962 -0.19949336 0.29648475 -0.89384788 -0.0011169344 -9.9859962 0 1067000 -9.9860008 -9.9860008 -0.052634679 -0.18563689 0.33954271 -0.31180986 -9.9860008 0 1067100 -9.9860048 -9.9860048 0.01001935 0.26581516 -0.385173 0.1494159 -9.9860048 0 1067200 -9.9860082 -9.9860082 0.010601227 0.048709329 0.010064695 -0.026970344 -9.9860082 0 1067300 -9.9860082 -9.9860082 0.00023957586 -0.00017042945 -0.0020269156 0.0029160726 -9.9860082 0 1067386 -9.9860082 -9.9860082 2.0314352e-05 2.1853718e-05 3.7478909e-05 1.6104288e-06 -9.9860082 0 Loop time of 4.78488 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98541268613 -9.98600819466 -9.98600819466 Force two-norm initial, final = 0.0892958 1.74621e-07 Force max component initial, final = 0.0873507 9.84389e-08 Final line search alpha, max atom move = 1 9.84389e-08 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.629 | 4.629 | 4.629 | 0.0 | 96.74 Neigh | 0.014587 | 0.014587 | 0.014587 | 0.0 | 0.30 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.01 Other | | 0.1052 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1067386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067386 -9.9919701 -9.9919701 -12.014008 0.68888423 -0.28656125 -36.444347 -9.9919701 0 1067400 -9.9925732 -9.9925732 0.89674511 0.48749009 1.3017561 0.90098919 -9.9925732 0 1067500 -9.9927021 -9.9927021 0.047252946 0.12603557 -0.12829095 0.14401422 -9.9927021 0 1067600 -9.9927027 -9.9927027 -0.011437951 -0.02363021 0.0031523976 -0.013836041 -9.9927027 0 1067700 -9.9927028 -9.9927028 0.0039059127 0.0038838587 0.0023096592 0.0055242204 -9.9927028 0 1067800 -9.9927028 -9.9927028 -3.0359516e-05 0.00012206815 0.00015546687 -0.00036861357 -9.9927028 0 1067900 -9.9927028 -9.9927028 -3.7787745e-07 -5.1503015e-07 -5.5347029e-07 -6.513192e-08 -9.9927028 0 1068000 -9.9927028 -9.9927028 3.424864e-09 -1.4548236e-08 8.5354601e-10 2.3969282e-08 -9.9927028 0 1068006 -9.9927028 -9.9927028 -2.0152603e-08 -1.7097619e-08 -2.4472882e-08 -1.8887309e-08 -9.9927028 0 Loop time of 4.82919 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 = -9.99197013016 -9.99270277851 -9.99270277851 Force two-norm initial, final = 0.0978218 9.32108e-11 Force max component initial, final = 0.0957162 6.42425e-11 Final line search alpha, max atom move = 1 6.42425e-11 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.659 | 4.659 | 4.659 | 0.0 | 96.48 Neigh | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.57 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Other | | 0.1057 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1068006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068006 -9.9991832 -9.9991832 -12.816458 -0.062093574 0.0666706 -38.453952 -9.9991832 0 1068100 -10.000016 -10.000016 0.57736948 -0.38916034 0.36178172 1.7594871 -10.000016 0 1068200 -10.000018 -10.000018 0.18594453 0.32200763 0.085105609 0.15072034 -10.000018 0 1068300 -10.000018 -10.000018 0.063685597 0.050978132 0.14705305 -0.0069743949 -10.000018 0 1068400 -10.000018 -10.000018 0.014041194 0.019255638 0.0091314766 0.013736467 -10.000018 0 1068500 -10.000018 -10.000018 3.9872543e-05 -4.2494599e-05 0.00030703324 -0.00014492102 -10.000018 0 1068600 -10.000018 -10.000018 -0.00044067277 -0.00039744013 -0.00043268171 -0.00049189648 -10.000018 0 1068700 -10.000018 -10.000018 1.1686529e-06 4.2823342e-06 -7.2043052e-06 6.4279296e-06 -10.000018 0 1068800 -10.000018 -10.000018 -9.5012899e-08 -8.1407234e-07 -5.1571329e-07 1.0447469e-06 -10.000018 0 1068900 -10.000018 -10.000018 -5.275961e-07 -8.1335828e-07 -3.8212642e-07 -3.8730359e-07 -10.000018 0 1069000 -10.000018 -10.000018 -4.2015543e-09 3.2951795e-09 -6.5683975e-09 -9.3314449e-09 -10.000018 0 1069013 -10.000018 -10.000018 2.10458e-09 2.5307637e-09 1.4536863e-09 2.3292899e-09 -10.000018 0 Loop time of 7.87739 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 = -9.99918321967 -10.0000183245 -10.0000183245 Force two-norm initial, final = 0.103206 9.97486e-12 Force max component initial, final = 0.100937 6.63834e-12 Final line search alpha, max atom move = 1 6.63834e-12 Iterations, force evaluations = 1007 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6169 | 7.6169 | 7.6169 | 0.0 | 96.69 Neigh | 0.027753 | 0.027753 | 0.027753 | 0.0 | 0.35 Comm | 0.057781 | 0.057781 | 0.057781 | 0.0 | 0.73 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.02 Other | | 0.1735 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1069013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069013 -10.006736 -10.006736 -13.114296 -1.2684924 0.6103401 -38.684736 -10.006736 0 1069100 -10.007585 -10.007585 0.53230525 0.78643157 0.43304911 0.37743508 -10.007585 0 1069200 -10.007597 -10.007597 -0.012051688 -0.11544256 -0.0029865483 0.082274046 -10.007597 0 1069300 -10.007598 -10.007598 0.070392061 -0.0034516173 0.076197241 0.13843056 -10.007598 0 1069400 -10.007598 -10.007598 0.081818171 0.083740779 0.048693565 0.11302017 -10.007598 0 1069500 -10.007598 -10.007598 0.035272006 0.040917758 0.014359055 0.050539205 -10.007598 0 1069600 -10.007598 -10.007598 0.048473848 0.02661611 0.061901948 0.056903487 -10.007598 0 1069700 -10.007598 -10.007598 0.027768844 0.03086519 0.037607491 0.014833852 -10.007598 0 1069800 -10.007598 -10.007598 -0.0027941263 -0.0032584065 0.003963423 -0.0090873953 -10.007598 0 1069900 -10.007598 -10.007598 -0.00087006562 0.00037504573 -0.00086475085 -0.0021204917 -10.007598 0 1070000 -10.007598 -10.007598 -0.00028346507 -0.00031787404 6.1322344e-05 -0.00059384351 -10.007598 0 1070080 -10.007598 -10.007598 -3.9782876e-07 -4.2014654e-06 -3.1094454e-06 6.1174245e-06 -10.007598 0 Loop time of 8.22066 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 = -10.0067355219 -10.0075983586 -10.0075983586 Force two-norm initial, final = 0.103904 1.05081e-07 Force max component initial, final = 0.101484 2.18243e-08 Final line search alpha, max atom move = 0.5 1.09121e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9333 | 7.9333 | 7.9333 | 0.0 | 96.50 Neigh | 0.043774 | 0.043774 | 0.043774 | 0.0 | 0.53 Comm | 0.061364 | 0.061364 | 0.061364 | 0.0 | 0.75 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.02 Other | | 0.1808 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 1070080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070080 -10.014063 -10.014063 -12.478719 -2.8170196 1.5149625 -36.1341 -10.014063 0 1070100 -10.014711 -10.014711 -0.22439789 -1.4847728 8.4771455 -7.6655664 -10.014711 0 1070200 -10.014822 -10.014822 0.0068669135 0.074441844 -0.063693617 0.0098525135 -10.014822 0 1070300 -10.014822 -10.014822 -0.048924916 0.11551679 -0.23534073 -0.026950807 -10.014822 0 1070400 -10.014822 -10.014822 0.0001857678 0.0007757449 -0.00092959936 0.00071115786 -10.014822 0 1070500 -10.014822 -10.014822 -0.00037057795 -0.00062736538 3.6558397e-05 -0.00052092687 -10.014822 0 1070600 -10.014822 -10.014822 1.8557946e-06 4.2268132e-06 -2.081539e-07 1.5487244e-06 -10.014822 0 1070700 -10.014822 -10.014822 4.0201862e-08 9.6441138e-08 -1.0448182e-07 1.2864627e-07 -10.014822 0 1070745 -10.014822 -10.014822 -2.0908594e-09 -5.3488043e-08 4.6891823e-08 3.2364116e-10 -10.014822 0 Loop time of 5.16399 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0140632469 -10.0148221339 -10.0148221339 Force two-norm initial, final = 0.0973715 1.87195e-10 Force max component initial, final = 0.0947384 1.40152e-10 Final line search alpha, max atom move = 1 1.40152e-10 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9738 | 4.9738 | 4.9738 | 0.0 | 96.32 Neigh | 0.039488 | 0.039488 | 0.039488 | 0.0 | 0.76 Comm | 0.038454 | 0.038454 | 0.038454 | 0.0 | 0.74 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.01 Other | | 0.1113 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070745 -10.02031 -10.02031 -10.500107 -4.6211811 2.9073955 -29.786535 -10.02031 0 1070800 -10.020808 -10.020808 -0.84965761 -2.4120905 -4.2320525 4.0951702 -10.020808 0 1070900 -10.020826 -10.020826 -0.15454027 -0.16286893 -0.25304143 -0.047710442 -10.020826 0 1071000 -10.020826 -10.020826 0.041500878 0.063760848 0.065722459 -0.004980671 -10.020826 0 1071100 -10.020826 -10.020826 0.0026829332 -0.002062654 -0.0022716104 0.012383064 -10.020826 0 1071200 -10.020826 -10.020826 -2.6544807e-05 1.715858e-06 0.00053702185 -0.00061837212 -10.020826 0 1071300 -10.020826 -10.020826 2.9014016e-05 5.7952401e-05 1.4107456e-05 1.4982192e-05 -10.020826 0 1071382 -10.020826 -10.020826 4.1342023e-05 3.5388486e-05 -8.323564e-05 0.00017187322 -10.020826 0 Loop time of 4.96146 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0203097029 -10.0208261297 -10.0208261297 Force two-norm initial, final = 0.0812559 5.0949e-07 Force max component initial, final = 0.0780559 4.50437e-07 Final line search alpha, max atom move = 1 4.50437e-07 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7917 | 4.7917 | 4.7917 | 0.0 | 96.58 Neigh | 0.0238 | 0.0238 | 0.0238 | 0.0 | 0.48 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 0.74 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.1084 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1071382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071382 -10.024492 -10.024492 -6.8635058 -6.1700089 4.7511533 -19.171662 -10.024492 0 1071400 -10.024675 -10.024675 0.37747971 1.768971 1.6256199 -2.2621518 -10.024675 0 1071500 -10.024697 -10.024697 -0.25855678 -0.96225217 0.42618899 -0.23960714 -10.024697 0 1071600 -10.024703 -10.024703 0.12721336 0.47327862 -0.00047486906 -0.091163681 -10.024703 0 1071700 -10.024704 -10.024704 -0.046464839 -0.23052542 0.005912182 0.085218724 -10.024704 0 1071800 -10.024704 -10.024704 -0.034603515 -0.076433806 -0.043838628 0.01646189 -10.024704 0 1071900 -10.024704 -10.024704 -0.002429464 -0.0068023701 -0.0024558076 0.0019697856 -10.024704 0 1072000 -10.024704 -10.024704 -0.00014414221 -0.0003542437 -0.00011972949 4.1546558e-05 -10.024704 0 1072036 -10.024704 -10.024704 -4.4340918e-05 -2.7607614e-05 4.2636231e-06 -0.00010967876 -10.024704 0 Loop time of 5.0712 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 = -10.0244915284 -10.0247041891 -10.0247041891 Force two-norm initial, final = 0.0554045 3.87543e-07 Force max component initial, final = 0.0502186 2.87314e-07 Final line search alpha, max atom move = 1 2.87314e-07 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.907 | 4.907 | 4.907 | 0.0 | 96.76 Neigh | 0.015694 | 0.015694 | 0.015694 | 0.0 | 0.31 Comm | 0.036746 | 0.036746 | 0.036746 | 0.0 | 0.72 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.1108 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1072036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072036 -10.025894 -10.025894 -2.4353497 -7.5165681 6.3803374 -6.1698184 -10.025894 0 1072100 -10.025916 -10.025916 -0.066015705 0.031302251 -0.068268888 -0.16108048 -10.025916 0 1072200 -10.025917 -10.025917 0.0067287006 -0.0028124377 0.029089687 -0.0060911476 -10.025917 0 1072300 -10.025917 -10.025917 -0.00222889 0.022533211 -0.016901308 -0.012318573 -10.025917 0 1072400 -10.025917 -10.025917 0.0012065446 0.00094893296 3.2003571e-05 0.0026386973 -10.025917 0 1072500 -10.025917 -10.025917 -0.00028950628 -0.00068007669 -0.00090353103 0.00071508889 -10.025917 0 1072600 -10.025917 -10.025917 -1.8859711e-06 -8.1421354e-07 -1.6241949e-06 -3.219505e-06 -10.025917 0 1072700 -10.025917 -10.025917 -1.0589291e-09 -1.702147e-09 5.2455905e-09 -6.7202307e-09 -10.025917 0 1072800 -10.025917 -10.025917 3.0540181e-10 2.4590432e-10 5.5269081e-10 1.176103e-10 -10.025917 0 1072802 -10.025917 -10.025917 6.6092011e-10 -1.156576e-09 -8.2509832e-10 3.9644346e-09 -10.025917 0 Loop time of 5.83629 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 = -10.0258935291 -10.0259169908 -10.0259169908 Force two-norm initial, final = 0.0306738 1.1046e-11 Force max component initial, final = 0.0196841 1.0382e-11 Final line search alpha, max atom move = 1 1.0382e-11 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6603 | 5.6603 | 5.6603 | 0.0 | 96.98 Neigh | 0.0048068 | 0.0048068 | 0.0048068 | 0.0 | 0.08 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 0.71 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.02 Other | | 0.1283 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072802 -10.024611 -10.024611 2.3100907 -7.8616561 7.7746078 7.0173204 -10.024611 0 1072900 -10.024641 -10.024641 0.29009726 0.10162768 0.40542293 0.36324118 -10.024641 0 1073000 -10.024641 -10.024641 0.0026321987 0.0020676697 0.013788815 -0.0079598882 -10.024641 0 1073100 -10.024641 -10.024641 -0.0022441674 -0.0015681705 -0.020278901 0.015114569 -10.024641 0 1073200 -10.024641 -10.024641 -0.0003266142 4.4608503e-05 0.00040403073 -0.0014284818 -10.024641 0 1073282 -10.024641 -10.024641 7.9844904e-06 8.5483326e-06 1.489713e-07 1.5256167e-05 -10.024641 0 Loop time of 3.6482 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0246112381 -10.0246412994 -10.0246412994 Force two-norm initial, final = 0.0345492 4.59642e-08 Force max component initial, final = 0.020586 3.99474e-08 Final line search alpha, max atom move = 1 3.99474e-08 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5389 | 3.5389 | 3.5389 | 0.0 | 97.00 Neigh | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.07 Comm | 0.02617 | 0.02617 | 0.02617 | 0.0 | 0.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.02 Other | | 0.08006 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48485 ave 48485 max 48485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48485 Ave neighs/atom = 417.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073282 -10.021471 -10.021471 5.9498828 -7.4872214 8.3273562 17.009514 -10.021471 0 1073300 -10.021593 -10.021593 -1.7267285 -6.148375 -1.3036062 2.2717956 -10.021593 0 1073400 -10.021618 -10.021618 0.024004533 0.037084735 -0.04702638 0.081955245 -10.021618 0 1073500 -10.021618 -10.021618 0.011497811 0.027983635 0.016571403 -0.010061607 -10.021618 0 1073600 -10.021618 -10.021618 0.01653586 -0.0041618011 0.054994287 -0.001224906 -10.021618 0 1073700 -10.021618 -10.021618 0.0014696383 0.0051622803 0.0024735984 -0.0032269636 -10.021618 0 1073800 -10.021618 -10.021618 0.00035446769 0.00086956941 0.0008527909 -0.00065895723 -10.021618 0 1073838 -10.021618 -10.021618 -0.00024410019 -0.00039866947 -0.00025522558 -7.8405534e-05 -10.021618 0 Loop time of 4.27779 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.021471116 -10.0216184659 -10.0216184659 Force two-norm initial, final = 0.0542761 1.28418e-06 Force max component initial, final = 0.0445435 1.04445e-06 Final line search alpha, max atom move = 1 1.04445e-06 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1392 | 4.1392 | 4.1392 | 0.0 | 96.76 Neigh | 0.013049 | 0.013049 | 0.013049 | 0.0 | 0.31 Comm | 0.031028 | 0.031028 | 0.031028 | 0.0 | 0.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.02 Other | | 0.09371 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1073838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073838 -10.017475 -10.017475 7.985704 -6.6273163 8.0320355 22.552393 -10.017475 0 1073900 -10.017711 -10.017711 0.57249708 1.5674205 -0.58557326 0.735644 -10.017711 0 1074000 -10.017718 -10.017718 -0.12650563 -0.11008269 -0.24307871 -0.026355483 -10.017718 0 1074100 -10.017718 -10.017718 0.05622292 0.088932207 -0.066237691 0.14597424 -10.017718 0 1074200 -10.017718 -10.017718 -0.0055328714 -0.005274961 -0.0085978641 -0.0027257892 -10.017718 0 1074300 -10.017718 -10.017718 3.5324956e-05 7.358225e-05 0.0022760647 -0.0022436721 -10.017718 0 1074400 -10.017718 -10.017718 0.0021911352 0.001968305 0.0010799854 0.003525115 -10.017718 0 1074500 -10.017718 -10.017718 -0.0021036929 -0.0041706966 -0.0023229777 0.00018259545 -10.017718 0 1074600 -10.017718 -10.017718 -0.00016721143 -0.00016570776 -0.00013590308 -0.00020002344 -10.017718 0 1074700 -10.017718 -10.017718 -0.00044389132 -0.001203589 -1.7851442e-06 -0.00012629985 -10.017718 0 1074800 -10.017718 -10.017718 -2.0875257e-05 -2.6696381e-05 -7.9723801e-06 -2.795701e-05 -10.017718 0 1074874 -10.017718 -10.017718 -3.9561552e-05 3.9882852e-06 -7.7226221e-05 -4.544672e-05 -10.017718 0 Loop time of 7.997 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0174745991 -10.0177183804 -10.0177183804 Force two-norm initial, final = 0.0663802 2.36735e-07 Force max component initial, final = 0.0590706 2.02306e-07 Final line search alpha, max atom move = 1 2.02306e-07 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.752 | 7.752 | 7.752 | 0.0 | 96.94 Neigh | 0.010247 | 0.010247 | 0.010247 | 0.0 | 0.13 Comm | 0.057269 | 0.057269 | 0.057269 | 0.0 | 0.72 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.02 Other | | 0.176 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074874 -10.013397 -10.013397 8.1235164 -5.7813462 7.181525 22.97037 -10.013397 0 1074900 -10.013639 -10.013639 1.2016698 2.6107326 1.233716 -0.23943926 -10.013639 0 1075000 -10.013656 -10.013656 -0.052996735 -0.27897757 0.37813244 -0.25814507 -10.013656 0 1075100 -10.013658 -10.013658 -0.064336887 -0.08332178 -0.073389047 -0.036299832 -10.013658 0 1075200 -10.013658 -10.013658 -0.053760247 0.046066124 -0.0077371376 -0.19960973 -10.013658 0 1075300 -10.013658 -10.013658 0.00015722255 -0.00018353004 -0.00014630247 0.00080150015 -10.013658 0 1075400 -10.013658 -10.013658 9.1771867e-06 -8.215756e-05 1.4490454e-06 0.00010824007 -10.013658 0 1075452 -10.013658 -10.013658 -8.1187859e-09 2.1690924e-06 -4.0933614e-08 -2.1525152e-06 -10.013658 0 Loop time of 4.47838 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0133968732 -10.0136583203 -10.0136583203 Force two-norm initial, final = 0.0662839 1.52918e-08 Force max component initial, final = 0.0601815 5.68533e-09 Final line search alpha, max atom move = 1 5.68533e-09 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3378 | 4.3378 | 4.3378 | 0.0 | 96.86 Neigh | 0.0090659 | 0.0090659 | 0.0090659 | 0.0 | 0.20 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.02 Other | | 0.09823 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 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 : 1075452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075452 -10.00969 -10.00969 7.498706 -4.7957811 5.9865798 21.305319 -10.00969 0 1075500 -10.009906 -10.009906 -1.0639687 -4.5557595 0.31797245 1.0458811 -10.009906 0 1075600 -10.009913 -10.009913 0.079735246 0.26078735 0.034552138 -0.056133753 -10.009913 0 1075700 -10.009913 -10.009913 0.0054129719 -0.0036054654 0.012207167 0.007637214 -10.009913 0 1075800 -10.009913 -10.009913 0.0067150689 0.01949736 0.0019548485 -0.0013070013 -10.009913 0 1075900 -10.009913 -10.009913 -0.0028092468 0.0013222833 -0.006194202 -0.0035558217 -10.009913 0 1076000 -10.009913 -10.009913 -6.0330501e-07 -5.4086022e-05 4.9663322e-05 2.6127857e-06 -10.009913 0 1076100 -10.009913 -10.009913 2.3177397e-06 5.531473e-06 -1.122438e-06 2.5441841e-06 -10.009913 0 1076156 -10.009913 -10.009913 -8.8873988e-08 1.2705176e-07 -3.239575e-07 -6.9716222e-08 -10.009913 0 Loop time of 5.49301 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0096904543 -10.0099129911 -10.0099129911 Force two-norm initial, final = 0.0606738 1.56083e-09 Force max component initial, final = 0.0558349 8.49177e-10 Final line search alpha, max atom move = 0.5 4.24589e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3185 | 5.3185 | 5.3185 | 0.0 | 96.82 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 0.25 Comm | 0.039981 | 0.039981 | 0.039981 | 0.0 | 0.73 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.02 Other | | 0.1199 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076156 -10.006616 -10.006616 6.3131128 -3.616539 4.7205343 17.835343 -10.006616 0 1076200 -10.006767 -10.006767 -0.38784671 0.016232002 0.27688144 -1.4566536 -10.006767 0 1076300 -10.006773 -10.006773 -0.0069933947 0.0038437922 -0.020022891 -0.0048010851 -10.006773 0 1076400 -10.006773 -10.006773 -0.022989648 -0.059058033 0.0094245871 -0.019335498 -10.006773 0 1076500 -10.006773 -10.006773 -0.00014780533 0.00038799478 4.7615943e-05 -0.00087902671 -10.006773 0 1076600 -10.006773 -10.006773 -3.8559663e-06 -0.00017191836 -0.00018789794 0.0003482484 -10.006773 0 1076700 -10.006773 -10.006773 -1.6356798e-05 -8.2996914e-06 -1.5606279e-05 -2.5164423e-05 -10.006773 0 1076800 -10.006773 -10.006773 4.5375802e-08 1.5909056e-07 -2.3404442e-08 4.4128683e-10 -10.006773 0 1076844 -10.006773 -10.006773 -7.8875472e-09 -1.3435984e-08 -4.4948511e-09 -5.7318065e-09 -10.006773 0 Loop time of 5.35583 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 = -10.0066160357 -10.0067727772 -10.0067727772 Force two-norm initial, final = 0.0504043 4.71418e-11 Force max component initial, final = 0.0467538 3.52315e-11 Final line search alpha, max atom move = 1 3.52315e-11 Iterations, force evaluations = 688 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1871 | 5.1871 | 5.1871 | 0.0 | 96.85 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 0.21 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.72 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.1175 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 1076844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076844 -10.004288 -10.004288 4.8744829 -2.7080143 3.4598487 13.871614 -10.004288 0 1076900 -10.004378 -10.004378 -0.75407421 -0.54642957 -1.0707263 -0.64506674 -10.004378 0 1077000 -10.00438 -10.00438 0.026994995 0.010720573 0.013329818 0.056934594 -10.00438 0 1077100 -10.00438 -10.00438 -0.0099669855 -0.036234657 -0.021735909 0.028069609 -10.00438 0 1077200 -10.00438 -10.00438 -0.001462686 0.028011373 0.012048432 -0.044447863 -10.00438 0 1077300 -10.00438 -10.00438 -0.011901575 -0.012207788 -0.010140868 -0.013356068 -10.00438 0 1077400 -10.00438 -10.00438 -0.0026039575 -0.0030276308 -0.0041558426 -0.00062839898 -10.00438 0 1077500 -10.00438 -10.00438 -0.00010731249 -0.00012084245 -0.00016050435 -4.0590661e-05 -10.00438 0 1077600 -10.00438 -10.00438 -2.8623447e-07 -4.9065151e-07 -1.8028824e-07 -1.8776364e-07 -10.00438 0 1077700 -10.00438 -10.00438 -5.7658967e-09 -7.4831201e-09 -5.6685165e-09 -4.1460537e-09 -10.00438 0 1077730 -10.00438 -10.00438 -1.2110028e-09 -1.6304231e-09 3.5207746e-09 -5.52336e-09 -10.00438 0 Loop time of 6.83047 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0042876784 -10.0043800509 -10.0043800509 Force two-norm initial, final = 0.0389837 1.77398e-11 Force max component initial, final = 0.0363715 1.4482e-11 Final line search alpha, max atom move = 1 1.4482e-11 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6125 | 6.6125 | 6.6125 | 0.0 | 96.81 Neigh | 0.016203 | 0.016203 | 0.016203 | 0.0 | 0.24 Comm | 0.049918 | 0.049918 | 0.049918 | 0.0 | 0.73 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.02 Other | | 0.1505 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 Neighbor list builds = 15 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 : 1077730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077730 -10.002769 -10.002769 3.2165628 -1.6674064 2.2092668 9.107828 -10.002769 0 1077800 -10.002808 -10.002808 0.47239316 -0.088349091 0.4615842 1.0439444 -10.002808 0 1077900 -10.002809 -10.002809 -0.044731226 0.012218713 -0.19565839 0.049246 -10.002809 0 1078000 -10.002809 -10.002809 -0.093325907 -0.012732363 -0.22423999 -0.043005366 -10.002809 0 1078100 -10.002809 -10.002809 -0.030013092 -0.03285274 -0.064228194 0.007041659 -10.002809 0 1078200 -10.002809 -10.002809 0.0017537219 -0.0020061192 0.0078597099 -0.00059242491 -10.002809 0 1078300 -10.002809 -10.002809 0.00015280475 0.0043419388 -0.0024877468 -0.0013957778 -10.002809 0 1078400 -10.002809 -10.002809 -0.0004635514 -0.0028469071 -0.00077079615 0.0022270491 -10.002809 0 1078500 -10.002809 -10.002809 0.00033015833 0.00034744048 0.00029269681 0.0003503377 -10.002809 0 1078600 -10.002809 -10.002809 2.0797801e-05 1.349874e-05 -6.1176014e-06 5.5012265e-05 -10.002809 0 1078700 -10.002809 -10.002809 -1.2672343e-07 -6.1040137e-06 -2.0628778e-06 7.7867213e-06 -10.002809 0 1078800 -10.002809 -10.002809 3.8165322e-06 3.1958483e-06 2.8902322e-06 5.363516e-06 -10.002809 0 1078835 -10.002809 -10.002809 5.8629736e-08 7.5878809e-08 9.8862495e-08 1.1479038e-09 -10.002809 0 Loop time of 8.5944 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 = -10.00276915 -10.0028092251 -10.0028092251 Force two-norm initial, final = 0.0255033 5.08641e-10 Force max component initial, final = 0.0238851 2.59293e-10 Final line search alpha, max atom move = 1 2.59293e-10 Iterations, force evaluations = 1105 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3318 | 8.3318 | 8.3318 | 0.0 | 96.94 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 0.13 Comm | 0.061556 | 0.061556 | 0.061556 | 0.0 | 0.72 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.1886 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1078835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078835 -10.002088 -10.002088 1.5065776 -0.92040155 1.1972354 4.242899 -10.002088 0 1078900 -10.002096 -10.002096 -0.014059882 -0.03743242 -0.022746511 0.017999287 -10.002096 0 1079000 -10.002097 -10.002097 -0.0018715923 -0.010637836 -0.0050854011 0.01010846 -10.002097 0 1079100 -10.002097 -10.002097 -5.0481782e-06 -0.00032371795 -0.00040005776 0.00070863118 -10.002097 0 1079200 -10.002097 -10.002097 4.1820011e-05 4.2130029e-05 6.9671802e-05 1.36582e-05 -10.002097 0 1079300 -10.002097 -10.002097 -5.4451739e-06 -6.5521499e-06 -6.6864938e-06 -3.0968779e-06 -10.002097 0 1079365 -10.002097 -10.002097 2.325238e-06 2.4055408e-06 2.2230888e-06 2.3470844e-06 -10.002097 0 Loop time of 4.07544 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 = -10.0020879769 -10.0020965071 -10.0020965071 Force two-norm initial, final = 0.0120473 1.0586e-08 Force max component initial, final = 0.0111283 6.3097e-09 Final line search alpha, max atom move = 1 6.3097e-09 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9522 | 3.9522 | 3.9522 | 0.0 | 96.97 Neigh | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 0.09 Comm | 0.029359 | 0.029359 | 0.029359 | 0.0 | 0.72 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.01 Other | | 0.0894 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48437 Ave neighs/atom = 417.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079365 -10.002253 -10.002253 -0.25908377 0.24238703 -0.19338724 -0.8262511 -10.002253 0 1079400 -10.002254 -10.002254 0.0042816411 0.0035762803 0.0053431084 0.0039255346 -10.002254 0 1079500 -10.002254 -10.002254 0.0017394634 0.0043393917 0.00025917738 0.00061982115 -10.002254 0 1079558 -10.002254 -10.002254 0.00039897329 0.00072770069 -0.00024486276 0.00071408195 -10.002254 0 Loop time of 1.46672 on 1 procs for 193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0022533019 -10.0022536301 -10.0022536301 Force two-norm initial, final = 0.00235975 2.75886e-06 Force max component initial, final = 0.00216721 1.90869e-06 Final line search alpha, max atom move = 1 1.90869e-06 Iterations, force evaluations = 193 385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 0.72 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Other | | 0.03249 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 1079558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079558 -10.00326 -10.00326 -1.8762352 1.2887337 -1.3352109 -5.5822283 -10.00326 0 1079600 -10.003274 -10.003274 0.31881431 0.15396271 0.042711243 0.75976897 -10.003274 0 1079700 -10.003275 -10.003275 -0.0019006331 -0.14354685 -0.16803237 0.30587731 -10.003275 0 1079800 -10.003275 -10.003275 -0.068238934 -0.11715474 -0.043786685 -0.043775374 -10.003275 0 1079900 -10.003276 -10.003276 -0.013533458 -0.00032466785 0.013309208 -0.053584913 -10.003276 0 1080000 -10.003276 -10.003276 -0.001887567 -0.0028728068 -0.0033626615 0.00057276719 -10.003276 0 1080100 -10.003276 -10.003276 0.00019774084 0.0001844538 0.00015035419 0.00025841453 -10.003276 0 1080137 -10.003276 -10.003276 -6.1334831e-05 -8.7658937e-05 -7.9036793e-05 -1.7308762e-05 -10.003276 0 Loop time of 4.37202 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0032597173 -10.0032755548 -10.0032755548 Force two-norm initial, final = 0.0157566 3.13681e-07 Force max component initial, final = 0.0146418 2.29901e-07 Final line search alpha, max atom move = 1 2.29901e-07 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2423 | 4.2423 | 4.2423 | 0.0 | 97.03 Neigh | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.04 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 0.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.02 Other | | 0.096 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 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 : 1080137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080137 -10.005095 -10.005095 -3.6684615 1.8087305 -2.4995221 -10.314593 -10.005095 0 1080200 -10.005148 -10.005148 0.034556124 0.030559346 -0.09232078 0.1654298 -10.005148 0 1080300 -10.005149 -10.005149 0.015931482 -0.014790688 0.042967475 0.01961766 -10.005149 0 1080400 -10.005149 -10.005149 0.0073474288 0.0012774437 0.014393587 0.0063712561 -10.005149 0 1080500 -10.005149 -10.005149 0.0065338632 0.011722786 0.014433066 -0.0065542622 -10.005149 0 1080600 -10.005149 -10.005149 -0.0019534703 -0.0032617928 -0.0044344865 0.0018358683 -10.005149 0 1080700 -10.005149 -10.005149 0.0022253575 0.0028776606 0.0028182492 0.00098016275 -10.005149 0 1080800 -10.005149 -10.005149 -0.0050582845 -0.0069931237 -0.00571488 -0.0024668498 -10.005149 0 1080900 -10.005149 -10.005149 9.7693557e-05 0.00033851144 -0.00018682039 0.00014138962 -10.005149 0 1081000 -10.005149 -10.005149 -6.4407009e-08 -8.1154441e-07 -2.1255255e-07 8.3087593e-07 -10.005149 0 1081100 -10.005149 -10.005149 -1.3715766e-08 -4.4798865e-08 1.7044181e-08 -1.3392614e-08 -10.005149 0 1081134 -10.005149 -10.005149 -2.3782712e-10 3.106366e-10 -1.1189917e-09 9.487372e-11 -10.005149 0 Loop time of 7.69141 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 = -10.0050948244 -10.0051486634 -10.0051486634 Force two-norm initial, final = 0.0288299 6.985e-12 Force max component initial, final = 0.0270524 2.93443e-12 Final line search alpha, max atom move = 1 2.93443e-12 Iterations, force evaluations = 997 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4585 | 7.4585 | 7.4585 | 0.0 | 96.97 Neigh | 0.0074799 | 0.0074799 | 0.0074799 | 0.0 | 0.10 Comm | 0.055043 | 0.055043 | 0.055043 | 0.0 | 0.72 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.1689 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081134 -10.00772 -10.00772 -4.964979 2.7042519 -3.5689381 -14.030251 -10.00772 0 1081200 -10.007825 -10.007825 -0.031182609 0.25758184 -0.17076855 -0.18036111 -10.007825 0 1081300 -10.007827 -10.007827 -0.047280059 -0.18115337 0.032068206 0.0072449919 -10.007827 0 1081400 -10.007827 -10.007827 0.011857326 -0.0007242724 0.055616649 -0.0193204 -10.007827 0 1081500 -10.007827 -10.007827 -0.016658535 -0.016692091 -0.017246977 -0.016036538 -10.007827 0 1081600 -10.007827 -10.007827 -0.0051812053 -0.010148015 -0.0067995337 0.001403933 -10.007827 0 1081700 -10.007827 -10.007827 0.0094401928 0.011382861 0.0088581939 0.0080795234 -10.007827 0 1081752 -10.007827 -10.007827 -5.4852616e-05 -0.00023332829 -0.00037265019 0.00044142063 -10.007827 0 Loop time of 4.77357 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0077203086 -10.0078271233 -10.0078271233 Force two-norm initial, final = 0.0394815 1.64087e-06 Force max component initial, final = 0.0367922 1.15758e-06 Final line search alpha, max atom move = 1 1.15758e-06 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6206 | 4.6206 | 4.6206 | 0.0 | 96.80 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 0.27 Comm | 0.034641 | 0.034641 | 0.034641 | 0.0 | 0.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1044 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081752 -10.011044 -10.011044 -6.1900581 3.6803906 -4.6366665 -17.613898 -10.011044 0 1081800 -10.011207 -10.011207 0.45189679 0.63777066 1.2687829 -0.55086314 -10.011207 0 1081900 -10.011212 -10.011212 0.27675422 0.32925009 0.47702061 0.02399196 -10.011212 0 1082000 -10.011212 -10.011212 -0.20807372 -0.19353517 -0.29662774 -0.13405825 -10.011212 0 1082100 -10.011213 -10.011213 0.15243548 0.1478413 0.15357075 0.15589439 -10.011213 0 1082200 -10.011213 -10.011213 0.0090729608 0.0036890828 0.0023322016 0.021197598 -10.011213 0 1082300 -10.011213 -10.011213 -0.0078174419 -0.0033907556 -0.0056434455 -0.014418125 -10.011213 0 1082400 -10.011213 -10.011213 0.0010107397 0.0008290217 0.00070647264 0.0014967246 -10.011213 0 1082458 -10.011213 -10.011213 -3.2982741e-08 3.2392214e-06 -3.0879845e-06 -2.5018511e-07 -10.011213 0 Loop time of 5.49916 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 = -10.0110435383 -10.011212939 -10.011212939 Force two-norm initial, final = 0.0497836 7.85873e-08 Force max component initial, final = 0.0461806 1.78274e-08 Final line search alpha, max atom move = 0.5 8.9137e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3214 | 5.3214 | 5.3214 | 0.0 | 96.77 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 0.27 Comm | 0.040307 | 0.040307 | 0.040307 | 0.0 | 0.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 1082458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082458 -10.014896 -10.014896 -7.1037307 4.5518173 -5.6976931 -20.165316 -10.014896 0 1082500 -10.01511 -10.01511 -0.12131997 0.17022168 0.16863267 -0.70281426 -10.01511 0 1082600 -10.015118 -10.015118 0.11199768 -0.43792525 0.651768 0.12215029 -10.015118 0 1082700 -10.015119 -10.015119 -0.20905761 -0.24473006 -0.43396797 0.051525196 -10.015119 0 1082800 -10.015119 -10.015119 -0.009851202 -0.038674925 -0.011929179 0.021050498 -10.015119 0 1082900 -10.015119 -10.015119 0.001011889 -0.01982616 0.0067914226 0.016070404 -10.015119 0 1083000 -10.015119 -10.015119 -0.0035551043 -0.00022798482 -0.0051529106 -0.0052844175 -10.015119 0 1083100 -10.015119 -10.015119 9.3669717e-05 7.369292e-05 0.00020161181 5.7044161e-06 -10.015119 0 1083164 -10.015119 -10.015119 -2.6582675e-07 -2.7764761e-07 -1.5174106e-07 -3.6809157e-07 -10.015119 0 Loop time of 5.52166 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 = -10.0148961062 -10.0151194726 -10.0151194726 Force two-norm initial, final = 0.0574153 5.98626e-09 Force max component initial, final = 0.052857 1.07928e-09 Final line search alpha, max atom move = 0.5 5.39641e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3471 | 5.3471 | 5.3471 | 0.0 | 96.84 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 0.21 Comm | 0.040075 | 0.040075 | 0.040075 | 0.0 | 0.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.1217 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 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 : 1083164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083164 -10.018969 -10.018969 -7.3765841 5.3666889 -6.6483853 -20.848056 -10.018969 0 1083200 -10.019186 -10.019186 0.93628504 1.0345923 0.5591142 1.2151487 -10.019186 0 1083300 -10.019211 -10.019211 0.06560398 0.21225083 -0.10072264 0.085283749 -10.019211 0 1083400 -10.019212 -10.019212 0.080986024 0.12243628 -0.030031089 0.15055288 -10.019212 0 1083500 -10.019212 -10.019212 0.039366843 0.19166147 -0.072154522 -0.0014064177 -10.019212 0 1083600 -10.019213 -10.019213 -0.028814035 -0.038844378 -0.025107521 -0.022490207 -10.019213 0 1083700 -10.019213 -10.019213 -0.0079846712 0.0017636401 -0.0065284616 -0.019189192 -10.019213 0 1083800 -10.019213 -10.019213 -0.0017814264 0.0019518134 0.00084622236 -0.0081423148 -10.019213 0 1083900 -10.019213 -10.019213 -5.0929003e-05 -5.61335e-05 1.0637212e-05 -0.00010729072 -10.019213 0 1084000 -10.019213 -10.019213 0.00013107585 9.2116805e-05 0.00011629598 0.00018481478 -10.019213 0 1084003 -10.019213 -10.019213 1.2530655e-05 2.9758788e-05 -1.1468093e-05 1.9301269e-05 -10.019213 0 Loop time of 6.51789 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 = -10.0189694934 -10.019212663 -10.019212663 Force two-norm initial, final = 0.0602909 1.19812e-07 Force max component initial, final = 0.0546313 7.79476e-08 Final line search alpha, max atom move = 1 7.79476e-08 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3055 | 6.3055 | 6.3055 | 0.0 | 96.74 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 0.30 Comm | 0.04777 | 0.04777 | 0.04777 | 0.0 | 0.73 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.1436 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084003 -10.022731 -10.022731 -6.7224214 6.3178884 -7.3074722 -19.17768 -10.022731 0 1084100 -10.022934 -10.022934 -0.0042673395 0.033711987 -0.010785812 -0.035728193 -10.022934 0 1084200 -10.022935 -10.022935 -0.035478459 -0.12508795 -0.011600467 0.030253042 -10.022935 0 1084300 -10.022935 -10.022935 -0.021077723 -0.014788455 -0.027487125 -0.020957589 -10.022935 0 1084400 -10.022935 -10.022935 0.0043308376 0.0084137402 -0.00051704698 0.0050958196 -10.022935 0 1084500 -10.022935 -10.022935 -0.006157953 -0.0096802725 -0.0024422343 -0.0063513522 -10.022935 0 1084600 -10.022935 -10.022935 -0.00013152837 5.6038614e-06 -0.00055529896 0.00015510999 -10.022935 0 1084700 -10.022935 -10.022935 0.0013422682 0.00086546093 0.0018503865 0.0013109573 -10.022935 0 1084739 -10.022935 -10.022935 2.501572e-06 1.0189474e-06 -4.3395196e-07 6.9197207e-06 -10.022935 0 Loop time of 5.66152 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 = -10.0227306847 -10.0229346532 -10.0229346532 Force two-norm initial, final = 0.0573484 2.40881e-07 Force max component initial, final = 0.0502401 5.29311e-08 Final line search alpha, max atom move = 0.5 2.64656e-08 Iterations, force evaluations = 736 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4799 | 5.4799 | 5.4799 | 0.0 | 96.79 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.26 Comm | 0.041297 | 0.041297 | 0.041297 | 0.0 | 0.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.01 Other | | 0.1244 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 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 : 1084739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084739 -10.025387 -10.025387 -4.6732724 7.0527719 -7.6293236 -13.443265 -10.025387 0 1084800 -10.025486 -10.025486 -0.013727964 -0.019569203 0.54570782 -0.56732251 -10.025486 0 1084900 -10.025488 -10.025488 -0.0057085549 -0.011564272 -0.0021881176 -0.0033732755 -10.025488 0 1085000 -10.025488 -10.025488 2.7938001e-05 -0.00042075765 0.00015597445 0.0003485972 -10.025488 0 1085094 -10.025488 -10.025488 -1.8216876e-07 -2.8251503e-07 -7.4476549e-08 -1.895147e-07 -10.025488 0 Loop time of 2.7808 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 = -10.0253869543 -10.0254882285 -10.0254882285 Force two-norm initial, final = 0.045182 6.31384e-08 Force max component initial, final = 0.0352088 1.47595e-08 Final line search alpha, max atom move = 0.5 7.37974e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6854 | 2.6854 | 2.6854 | 0.0 | 96.57 Neigh | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.46 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.02 Other | | 0.06146 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1085094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085094 -10.02599 -10.02599 -0.87808394 7.5443247 -7.2892179 -2.8893586 -10.02599 0 1085100 -10.025997 -10.025997 -0.35420258 0.52825987 -0.79297201 -0.79789559 -10.025997 0 1085200 -10.025998 -10.025998 -0.0023387367 -0.00081668044 0.016772043 -0.022971573 -10.025998 0 1085300 -10.025998 -10.025998 -0.00059121429 -0.00020673829 0.0010112231 -0.0025781277 -10.025998 0 1085400 -10.025998 -10.025998 -0.00091419046 -0.00067409795 0.0021220879 -0.0041905613 -10.025998 0 1085449 -10.025998 -10.025998 -2.2701661e-07 -4.5644844e-06 1.7612856e-06 2.122149e-06 -10.025998 0 Loop time of 2.7592 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 = -10.0259898925 -10.0259982759 -10.0259982759 Force two-norm initial, final = 0.028546 4.84928e-07 Force max component initial, final = 0.0197558 9.80441e-08 Final line search alpha, max atom move = 0.5 4.90221e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6765 | 2.6765 | 2.6765 | 0.0 | 97.00 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.07 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.72 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.02 Other | | 0.0604 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085449 -10.023803 -10.023803 4.1867597 7.5393633 -6.1933238 11.214239 -10.023803 0 1085500 -10.023869 -10.023869 -0.093021699 -0.35941933 -0.011887497 0.092241733 -10.023869 0 1085600 -10.02387 -10.02387 -0.042555555 -0.11440239 0.036333778 -0.049598055 -10.02387 0 1085700 -10.02387 -10.02387 -0.02432687 -0.18326077 -0.037861954 0.14814211 -10.02387 0 1085800 -10.023871 -10.023871 0.034761922 0.053266301 0.017394543 0.033624923 -10.023871 0 1085900 -10.023871 -10.023871 -0.045453354 -0.059141161 -0.062057818 -0.015161083 -10.023871 0 1086000 -10.023871 -10.023871 -0.0080259297 -0.0012542767 0.00035746038 -0.023180973 -10.023871 0 1086100 -10.023871 -10.023871 0.00087842942 0.00059260159 0.0033761022 -0.0013334155 -10.023871 0 1086200 -10.023871 -10.023871 -0.0024303477 -0.0040890157 -0.0026456725 -0.00055635495 -10.023871 0 1086300 -10.023871 -10.023871 -2.2540556e-05 5.8964037e-05 -0.00016399407 3.7408364e-05 -10.023871 0 1086400 -10.023871 -10.023871 -2.9662649e-07 -2.3529258e-07 -4.0380249e-08 -6.1420665e-07 -10.023871 0 1086500 -10.023871 -10.023871 -1.6896545e-09 -9.1099997e-09 5.6977301e-09 -1.6566939e-09 -10.023871 0 1086519 -10.023871 -10.023871 -3.6662452e-10 8.7622624e-10 3.0896238e-10 -2.2850622e-09 -10.023871 0 Loop time of 8.24273 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0238033887 -10.0238706747 -10.0238706747 Force two-norm initial, final = 0.0394991 2.49588e-11 Force max component initial, final = 0.029365 5.98334e-12 Final line search alpha, max atom move = 0.5 2.99167e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9945 | 7.9945 | 7.9945 | 0.0 | 96.99 Neigh | 0.0056434 | 0.0056434 | 0.0056434 | 0.0 | 0.07 Comm | 0.05936 | 0.05936 | 0.05936 | 0.0 | 0.72 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.02 Other | | 0.1816 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1086519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086519 -10.018838 -10.018838 9.6027696 6.8277094 -4.5358243 26.516424 -10.018838 0 1086600 -10.019178 -10.019178 0.11057559 0.64515662 -1.1065134 0.79308351 -10.019178 0 1086700 -10.019181 -10.019181 0.0238226 -0.035675652 0.041695378 0.065448075 -10.019181 0 1086800 -10.019181 -10.019181 0.0033720641 -0.0017915403 0.011188892 0.00071884049 -10.019181 0 1086900 -10.019181 -10.019181 -0.0020523592 -0.0029706954 -0.00059177202 -0.0025946103 -10.019181 0 1087000 -10.019181 -10.019181 0.0015513648 0.0013759715 0.0003068128 0.00297131 -10.019181 0 1087100 -10.019181 -10.019181 -1.0825563e-06 -9.9410922e-08 -1.4471833e-06 -1.7010748e-06 -10.019181 0 1087155 -10.019181 -10.019181 2.5740245e-09 3.6211009e-09 4.8518148e-08 -4.4417176e-08 -10.019181 0 Loop time of 4.94564 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0188382648 -10.0191812862 -10.0191812862 Force two-norm initial, final = 0.0743724 2.71591e-10 Force max component initial, final = 0.0694441 1.27118e-10 Final line search alpha, max atom move = 1 1.27118e-10 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7809 | 4.7809 | 4.7809 | 0.0 | 96.67 Neigh | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.43 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 0.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.1066 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1087155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087155 -10.011949 -10.011949 13.632998 4.9651208 -2.894492 38.828365 -10.011949 0 1087200 -10.012608 -10.012608 0.98319379 0.17049758 1.7487004 1.0303834 -10.012608 0 1087300 -10.012642 -10.012642 0.12608925 -0.1814695 0.1595014 0.40023586 -10.012642 0 1087400 -10.012642 -10.012642 0.024270515 0.055256983 0.044480211 -0.026925649 -10.012642 0 1087500 -10.012643 -10.012643 0.058162292 -0.05875679 0.055008907 0.17823476 -10.012643 0 1087600 -10.012643 -10.012643 -0.014805665 -0.013180818 -0.018793374 -0.012442802 -10.012643 0 1087700 -10.012643 -10.012643 0.0012430359 -0.00025775777 0.0044702518 -0.00048338635 -10.012643 0 1087728 -10.012643 -10.012643 5.3471036e-05 -6.8510323e-05 0.00046550658 -0.00023658315 -10.012643 0 Loop time of 4.45431 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0119488365 -10.0126425803 -10.0126425803 Force two-norm initial, final = 0.105357 1.48823e-06 Force max component initial, final = 0.10172 1.2201e-06 Final line search alpha, max atom move = 1 1.2201e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.282 | 4.282 | 4.282 | 0.0 | 96.13 Neigh | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.88 Comm | 0.034218 | 0.034218 | 0.034218 | 0.0 | 0.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02 Other | | 0.09804 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1087728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087728 -10.004243 -10.004243 16.031153 3.1118089 -1.4781326 46.459783 -10.004243 0 1087800 -10.005169 -10.005169 0.29599452 0.41914443 0.35721466 0.11162447 -10.005169 0 1087900 -10.005186 -10.005186 -0.080763363 -0.041560953 -0.013536482 -0.18719266 -10.005186 0 1088000 -10.005187 -10.005187 0.17173675 0.15456451 0.1791067 0.18153904 -10.005187 0 1088100 -10.005187 -10.005187 0.017383995 0.027861829 -0.068921365 0.09321152 -10.005187 0 1088200 -10.005187 -10.005187 -0.060007251 -0.038082585 -0.016938963 -0.1250002 -10.005187 0 1088300 -10.005187 -10.005187 -0.00052527619 0.0020869116 0.00030804332 -0.0039707835 -10.005187 0 1088400 -10.005187 -10.005187 -0.00042960309 0.00094379833 -0.0023790348 0.00014642718 -10.005187 0 1088500 -10.005187 -10.005187 0.00027583324 0.00041746292 0.00044906222 -3.9025425e-05 -10.005187 0 1088600 -10.005187 -10.005187 8.1441317e-05 -0.00016609881 -0.00018258869 0.00059301145 -10.005187 0 1088700 -10.005187 -10.005187 -1.6287441e-05 -1.3859434e-05 -1.3030879e-05 -2.1972009e-05 -10.005187 0 1088709 -10.005187 -10.005187 2.5949422e-06 6.4119537e-07 3.5953622e-07 6.784095e-06 -10.005187 0 Loop time of 7.71967 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 = -10.0042431536 -10.0051872673 -10.0051872673 Force two-norm initial, final = 0.125054 2.02518e-08 Force max component initial, final = 0.121767 1.7779e-08 Final line search alpha, max atom move = 1 1.7779e-08 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4647 | 7.4647 | 7.4647 | 0.0 | 96.70 Neigh | 0.027467 | 0.027467 | 0.027467 | 0.0 | 0.36 Comm | 0.056435 | 0.056435 | 0.056435 | 0.0 | 0.73 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.1697 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1088709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088709 -9.9966056 -9.9966056 16.449116 1.1156335 -0.53495682 48.76667 -9.9966056 0 1088800 -9.9976145 -9.9976145 -0.20868613 -0.18662305 -0.23457916 -0.20485618 -9.9976145 0 1088900 -9.9976205 -9.9976205 -0.0042936186 -0.010328264 0.20304952 -0.20560211 -9.9976205 0 1089000 -9.9976206 -9.9976206 0.047767012 -0.01743608 0.04548263 0.11525448 -9.9976206 0 1089100 -9.9976207 -9.9976207 0.0082779303 0.046671455 -0.047221991 0.025384327 -9.9976207 0 1089200 -9.9976208 -9.9976208 -0.0037376109 -0.01288118 -0.011316817 0.012985164 -9.9976208 0 1089300 -9.9976208 -9.9976208 0.00017187191 -0.0017707179 -0.0010065689 0.0032929026 -9.9976208 0 1089400 -9.9976208 -9.9976208 7.6476567e-05 -6.7001867e-05 -7.7143579e-07 0.000297203 -9.9976208 0 1089415 -9.9976208 -9.9976208 -1.0511737e-07 -2.3204785e-05 2.4155821e-05 -1.2663882e-06 -9.9976208 0 Loop time of 5.49175 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 = -9.99660556402 -9.99762075467 -9.99762075467 Force two-norm initial, final = 0.130951 2.61531e-07 Force max component initial, final = 0.127883 6.84259e-08 Final line search alpha, max atom move = 0.5 3.42129e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2961 | 5.2961 | 5.2961 | 0.0 | 96.44 Neigh | 0.033101 | 0.033101 | 0.033101 | 0.0 | 0.60 Comm | 0.041016 | 0.041016 | 0.041016 | 0.0 | 0.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.02 Other | | 0.1206 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1089415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089415 -9.9895168 -9.9895168 15.65586 -0.47631734 0.041634492 47.402264 -9.9895168 0 1089500 -9.9904403 -9.9904403 0.44571668 1.4366186 0.099961588 -0.19943016 -9.9904403 0 1089600 -9.9904522 -9.9904522 0.44169494 0.21254139 0.77259904 0.33994439 -9.9904522 0 1089700 -9.9904544 -9.9904544 0.28606329 0.2149371 0.62491826 0.01833451 -9.9904544 0 1089800 -9.990458 -9.990458 0.021464821 -0.31317559 -0.23683293 0.61440299 -9.990458 0 1089900 -9.9904581 -9.9904581 -0.062035278 -0.063977814 -0.070861099 -0.05126692 -9.9904581 0 1090000 -9.9904582 -9.9904582 -0.0022029117 0.0015103521 0.0034912289 -0.011610316 -9.9904582 0 1090100 -9.9904582 -9.9904582 0.002570744 0.0046425631 0.0047466428 -0.0016769738 -9.9904582 0 1090200 -9.9904582 -9.9904582 0.00014871645 -4.1329861e-06 3.0191206e-05 0.00042009113 -9.9904582 0 1090300 -9.9904582 -9.9904582 -9.1085643e-08 1.3051733e-08 -2.3031812e-08 -2.6327685e-07 -9.9904582 0 1090307 -9.9904582 -9.9904582 -8.8905651e-08 1.4987458e-06 3.0074993e-07 -2.0662127e-06 -9.9904582 0 Loop time of 6.95907 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 = -9.98951680217 -9.99045815722 -9.99045815722 Force two-norm initial, final = 0.127238 6.78055e-09 Force max component initial, final = 0.124377 5.4212e-09 Final line search alpha, max atom move = 1 5.4212e-09 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7161 | 6.7161 | 6.7161 | 0.0 | 96.51 Neigh | 0.036293 | 0.036293 | 0.036293 | 0.0 | 0.52 Comm | 0.05185 | 0.05185 | 0.05185 | 0.0 | 0.75 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.02 Other | | 0.1536 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090307 -9.9832011 -9.9832011 14.302919 -1.2000981 0.30901145 43.799844 -9.9832011 0 1090400 -9.9839867 -9.9839867 -0.1986117 0.14359135 -0.18606969 -0.55335678 -9.9839867 0 1090500 -9.9839971 -9.9839971 -0.022826231 -0.021578548 -0.019944201 -0.026955944 -9.9839971 0 1090600 -9.9839972 -9.9839972 -0.0009324883 -0.0018926915 -0.0040596609 0.0031548875 -9.9839972 0 1090700 -9.9839973 -9.9839973 0.006850827 0.0064728817 0.007970052 0.0061095474 -9.9839973 0 1090800 -9.9839973 -9.9839973 0.0018765023 0.00065545328 0.0021430841 0.0028309693 -9.9839973 0 1090900 -9.9839973 -9.9839973 0.00077593746 8.5110027e-05 -0.0010889828 0.0033316851 -9.9839973 0 1091000 -9.9839973 -9.9839973 -0.00034923234 0.0032590476 -0.0037434546 -0.00056329002 -9.9839973 0 1091100 -9.9839973 -9.9839973 0.00066186014 0.00079203659 0.00032356206 0.00086998177 -9.9839973 0 1091200 -9.9839973 -9.9839973 9.6994823e-07 8.4316517e-07 1.1780655e-06 8.8861403e-07 -9.9839973 0 1091292 -9.9839973 -9.9839973 -4.224511e-08 -1.2966169e-07 -5.1907672e-08 5.4834028e-08 -9.9839973 0 Loop time of 7.59719 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 = -9.98320105326 -9.98399726351 -9.98399726351 Force two-norm initial, final = 0.117589 3.94643e-10 Force max component initial, final = 0.114992 3.40628e-10 Final line search alpha, max atom move = 1 3.40628e-10 Iterations, force evaluations = 985 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3441 | 7.3441 | 7.3441 | 0.0 | 96.67 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.38 Comm | 0.055866 | 0.055866 | 0.055866 | 0.0 | 0.74 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.02 Other | | 0.1668 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1091292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091292 -9.9854764 -9.9854764 -2.9620276 -0.67626722 0.95638824 -9.1662037 -9.9854764 0 1091300 -9.9855046 -9.9855046 0.27003841 0.45585059 0.51291268 -0.15864806 -9.9855046 0 1091400 -9.9855176 -9.9855176 0.018995593 0.0090344223 0.044402713 0.003549643 -9.9855176 0 1091500 -9.9855177 -9.9855177 -0.0089757787 -0.015074073 -0.015020598 0.0031673351 -9.9855177 0 1091600 -9.9855177 -9.9855177 -0.0037629721 -0.01116895 0.0082921182 -0.0084120842 -9.9855177 0 1091700 -9.9855177 -9.9855177 0.0014999366 0.00026392463 0.0032296286 0.0010062565 -9.9855177 0 1091800 -9.9855177 -9.9855177 -5.3119762e-05 -5.570934e-05 -4.7415265e-05 -5.623468e-05 -9.9855177 0 1091900 -9.9855177 -9.9855177 -4.7115795e-06 -1.9294209e-05 -3.8190366e-05 4.3349837e-05 -9.9855177 0 1091998 -9.9855177 -9.9855177 -2.1068335e-07 -3.3241677e-07 5.0216178e-08 -3.4984945e-07 -9.9855177 0 Loop time of 5.42222 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 = -9.98547640363 -9.98551769588 -9.98551769588 Force two-norm initial, final = 0.0247909 5.51222e-08 Force max component initial, final = 0.024078 1.23128e-08 Final line search alpha, max atom move = 0.5 6.15642e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2559 | 5.2559 | 5.2559 | 0.0 | 96.93 Neigh | 0.0064371 | 0.0064371 | 0.0064371 | 0.0 | 0.12 Comm | 0.038904 | 0.038904 | 0.038904 | 0.0 | 0.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.02 Other | | 0.1199 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1091998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091998 -9.9792591 -9.9792591 12.403174 -1.9340057 0.61607163 38.527457 -9.9792591 0 1092000 -9.9792975 -9.9792975 -0.13188499 2.0732369 2.0795578 -4.5484497 -9.9792975 0 1092100 -9.9798767 -9.9798767 -0.14733597 0.41550201 -1.9160818 1.0585719 -9.9798767 0 1092200 -9.9798795 -9.9798795 -0.0068637846 -0.013052283 -0.028715588 0.021176517 -9.9798795 0 1092300 -9.9798796 -9.9798796 0.00096776207 -0.027267724 0.069400997 -0.039229986 -9.9798796 0 1092400 -9.9798796 -9.9798796 0.0022672608 0.0096990829 0.011188386 -0.014085686 -9.9798796 0 1092500 -9.9798796 -9.9798796 -0.0023690545 -0.0065923418 -0.0075865199 0.0070716983 -9.9798796 0 1092600 -9.9798796 -9.9798796 0.00038857303 0.00066685704 0.00072365549 -0.00022479343 -9.9798796 0 1092700 -9.9798796 -9.9798796 6.6793898e-05 8.1398579e-05 9.2141582e-05 2.6841532e-05 -9.9798796 0 1092702 -9.9798796 -9.9798796 -1.2637744e-05 -2.1748632e-05 -2.0096899e-05 3.9322996e-06 -9.9798796 0 Loop time of 5.3554 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97925911167 -9.97987962596 -9.97987962596 Force two-norm initial, final = 0.103535 1.74308e-07 Force max component initial, final = 0.101191 5.71543e-08 Final line search alpha, max atom move = 0.5 2.85772e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.179 | 5.179 | 5.179 | 0.0 | 96.71 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 0.35 Comm | 0.039394 | 0.039394 | 0.039394 | 0.0 | 0.74 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.01 Other | | 0.1175 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1092702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092702 -9.9746017 -9.9746017 10.616479 -2.1222331 0.67203373 33.299637 -9.9746017 0 1092800 -9.9750652 -9.9750652 0.026792907 -0.057663822 0.082334973 0.05570757 -9.9750652 0 1092900 -9.9750668 -9.9750668 0.01884011 0.13667977 0.090973242 -0.17113269 -9.9750668 0 1093000 -9.9750669 -9.9750669 0.00073810743 0.03496646 -0.037239395 0.0044872575 -9.9750669 0 1093100 -9.975067 -9.975067 -0.033451458 -0.023748635 -0.044486212 -0.032119526 -9.975067 0 1093200 -9.975067 -9.975067 6.8226485e-05 0.0082525606 -0.0073446691 -0.00070321201 -9.975067 0 1093300 -9.975067 -9.975067 0.00089925736 0.0013524112 0.00046949843 0.0008758625 -9.975067 0 1093400 -9.975067 -9.975067 -1.355296e-05 -3.7168888e-05 3.6273819e-06 -7.1173725e-06 -9.975067 0 1093408 -9.975067 -9.975067 -1.3580987e-08 3.5738184e-07 -3.3646187e-08 -3.6447861e-07 -9.975067 0 Loop time of 5.46392 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 = -9.97460172503 -9.97506702128 -9.97506702128 Force two-norm initial, final = 0.089552 3.73585e-08 Force max component initial, final = 0.0875035 7.69847e-09 Final line search alpha, max atom move = 0.5 3.84923e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2853 | 5.2853 | 5.2853 | 0.0 | 96.73 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.33 Comm | 0.039881 | 0.039881 | 0.039881 | 0.0 | 0.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.02 Other | | 0.1199 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093408 -9.9707545 -9.9707545 8.7088402 -2.1959532 0.59189102 27.730583 -9.9707545 0 1093500 -9.9710771 -9.9710771 -0.33232764 -0.095866927 -0.067716561 -0.83339944 -9.9710771 0 1093600 -9.9710805 -9.9710805 0.044784514 0.16055081 0.056342376 -0.082539647 -9.9710805 0 1093700 -9.9710806 -9.9710806 -0.0337368 -0.061979947 -0.018254218 -0.020976235 -9.9710806 0 1093800 -9.9710806 -9.9710806 -0.00031927261 -0.00015555186 -0.00020457263 -0.00059769334 -9.9710806 0 1093900 -9.9710806 -9.9710806 1.703914e-06 3.6546367e-06 3.6601611e-06 -2.2030556e-06 -9.9710806 0 1094000 -9.9710806 -9.9710806 1.0424418e-06 5.469425e-07 5.8015616e-07 2.0002267e-06 -9.9710806 0 1094100 -9.9710806 -9.9710806 -1.5314424e-09 -2.3853202e-08 -2.868006e-08 4.7938935e-08 -9.9710806 0 1094200 -9.9710806 -9.9710806 -4.0615804e-10 3.1006344e-11 -4.9250919e-10 -7.5697127e-10 -9.9710806 0 1094224 -9.9710806 -9.9710806 -5.1850213e-09 -4.3967499e-09 -8.50283e-09 -2.6554842e-09 -9.9710806 0 Loop time of 6.3267 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97075451038 -9.97108055977 -9.97108055977 Force two-norm initial, final = 0.0746583 2.61381e-11 Force max component initial, final = 0.072901 2.23605e-11 Final line search alpha, max atom move = 1 2.23605e-11 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1173 | 6.1173 | 6.1173 | 0.0 | 96.69 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 0.36 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.1393 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1094224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094224 -9.967686 -9.967686 7.008291 -1.733064 0.50261713 22.25532 -9.967686 0 1094300 -9.9678952 -9.9678952 0.19977767 0.21627791 0.17710569 0.20594941 -9.9678952 0 1094400 -9.967898 -9.967898 -0.027050146 -0.1759993 -0.041261687 0.13611055 -9.967898 0 1094500 -9.9678981 -9.9678981 -0.0044846141 0.026840497 -0.016823759 -0.023470581 -9.9678981 0 1094600 -9.9678981 -9.9678981 -0.0029900348 -0.027494278 0.015528834 0.0029953391 -9.9678981 0 1094700 -9.9678981 -9.9678981 -0.0076932931 -0.0053652578 -0.013030364 -0.0046842572 -9.9678981 0 1094800 -9.9678981 -9.9678981 -5.3949533e-05 -5.3463078e-05 5.3764074e-05 -0.00016214959 -9.9678981 0 1094898 -9.9678981 -9.9678981 -3.6587566e-05 -5.2598567e-05 -1.9536509e-05 -3.7627623e-05 -9.9678981 0 Loop time of 5.242 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96768601976 -9.96789814679 -9.96789814679 Force two-norm initial, final = 0.0599104 1.79408e-07 Force max component initial, final = 0.0585287 1.38374e-07 Final line search alpha, max atom move = 1 1.38374e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0716 | 5.0716 | 5.0716 | 0.0 | 96.75 Neigh | 0.015466 | 0.015466 | 0.015466 | 0.0 | 0.30 Comm | 0.038406 | 0.038406 | 0.038406 | 0.0 | 0.73 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1156 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1094898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094898 -9.9653658 -9.9653658 5.087782 -1.6719816 0.29099638 16.644331 -9.9653658 0 1094900 -9.9653731 -9.9653731 -0.0046073908 0.95577187 0.88520718 -1.8548012 -9.9653731 0 1095000 -9.9654881 -9.9654881 -0.092740448 -0.17584106 -0.23563151 0.13325123 -9.9654881 0 1095100 -9.9654882 -9.9654882 -0.042089702 -0.039974735 0.0095167904 -0.095811162 -9.9654882 0 1095200 -9.9654882 -9.9654882 0.0033639694 0.0045091855 0.0039239714 0.0016587513 -9.9654882 0 1095300 -9.9654882 -9.9654882 -0.0042213933 -0.0015177837 -0.0058772943 -0.0052691018 -9.9654882 0 1095400 -9.9654882 -9.9654882 -0.00111756 -0.0013467569 -0.00026183139 -0.0017440917 -9.9654882 0 1095500 -9.9654882 -9.9654882 -0.0018176956 -0.0014132674 -0.00084216479 -0.0031976548 -9.9654882 0 1095576 -9.9654882 -9.9654882 0.00037487829 0.00030526867 0.00027784809 0.00054151813 -9.9654882 0 Loop time of 5.19631 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96536577196 -9.9654882108 -9.9654882108 Force two-norm initial, final = 0.0449049 1.82795e-06 Force max component initial, final = 0.0437858 1.42456e-06 Final line search alpha, max atom move = 1 1.42456e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.033 | 5.033 | 5.033 | 0.0 | 96.86 Neigh | 0.0099168 | 0.0099168 | 0.0099168 | 0.0 | 0.19 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 0.73 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.02 Other | | 0.1145 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1095576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095576 -9.9637664 -9.9637664 3.4362528 -1.318948 0.23599449 11.391712 -9.9637664 0 1095600 -9.9638181 -9.9638181 0.057525087 0.14401762 -1.332825 1.3613827 -9.9638181 0 1095700 -9.9638241 -9.9638241 0.017947119 -0.095414122 0.23413464 -0.084879158 -9.9638241 0 1095800 -9.9638247 -9.9638247 0.0010738276 0.010905176 0.02596516 -0.033648853 -9.9638247 0 1095900 -9.9638248 -9.9638248 0.0093093861 0.021378617 0.028736305 -0.022186763 -9.9638248 0 1096000 -9.9638248 -9.9638248 0.0044544537 0.0015408179 0.0039530755 0.0078694676 -9.9638248 0 1096100 -9.9638248 -9.9638248 0.00064308938 0.0019140122 -0.00070084103 0.00071609692 -9.9638248 0 1096200 -9.9638248 -9.9638248 0.00023354895 0.0011260574 -0.0029327156 0.002507305 -9.9638248 0 1096252 -9.9638248 -9.9638248 -0.0003974029 -0.00053806396 -8.1212409e-05 -0.00057293232 -9.9638248 0 Loop time of 5.16765 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 = -9.96376644492 -9.96382479394 -9.96382479394 Force two-norm initial, final = 0.0307901 2.26365e-06 Force max component initial, final = 0.0299749 1.50755e-06 Final line search alpha, max atom move = 1 1.50755e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0085 | 5.0085 | 5.0085 | 0.0 | 96.92 Neigh | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 0.13 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.72 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.1144 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1096252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096252 -9.9628709 -9.9628709 2.2377513 -0.39627884 0.36583742 6.7436953 -9.9628709 0 1096300 -9.9628898 -9.9628898 -0.0033966786 -0.078695192 -0.004259031 0.072764187 -9.9628898 0 1096400 -9.9628903 -9.9628903 0.0024698957 0.011276643 -0.029659506 0.02579255 -9.9628903 0 1096500 -9.9628904 -9.9628904 -0.031953982 0.043459903 -0.060960175 -0.078361674 -9.9628904 0 1096600 -9.9628905 -9.9628905 -0.030413237 -0.03526168 -0.069920119 0.013942089 -9.9628905 0 1096700 -9.9628905 -9.9628905 -0.0058063327 -0.0052848903 -0.0082379208 -0.003896187 -9.9628905 0 1096800 -9.9628906 -9.9628906 0.0029670868 0.0026980499 -0.0014651591 0.0076683695 -9.9628906 0 1096900 -9.9628906 -9.9628906 -1.5693069e-06 0.0015032476 2.4672656e-06 -0.0015104228 -9.9628906 0 1097000 -9.9628906 -9.9628906 -2.4992727e-05 -2.7443345e-05 -2.9974394e-05 -1.7560442e-05 -9.9628906 0 1097009 -9.9628906 -9.9628906 -3.7860387e-06 -2.1609676e-06 -1.5765872e-06 -7.6205613e-06 -9.9628906 0 Loop time of 5.86852 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96287093819 -9.96289055042 -9.96289055042 Force two-norm initial, final = 0.0181338 2.76995e-08 Force max component initial, final = 0.0177474 2.00552e-08 Final line search alpha, max atom move = 1 2.00552e-08 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6872 | 5.6872 | 5.6872 | 0.0 | 96.91 Neigh | 0.0071242 | 0.0071242 | 0.0071242 | 0.0 | 0.12 Comm | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.02 Other | | 0.1306 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1097009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097009 -9.9626625 -9.9626625 0.55338547 -0.014382854 0.040960539 1.6335787 -9.9626625 0 1097100 -9.9626636 -9.9626636 0.024237697 0.019951218 0.021038124 0.031723749 -9.9626636 0 1097200 -9.9626637 -9.9626637 -0.016775171 -0.021482844 -0.022502148 -0.0063405226 -9.9626637 0 1097300 -9.9626637 -9.9626637 0.0035299434 -0.0030143487 -0.0027563428 0.016360522 -9.9626637 0 1097378 -9.9626637 -9.9626637 -0.00041092816 -0.00051315751 -0.0010647558 0.00034512879 -9.9626637 0 Loop time of 2.80538 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9626624703 -9.96266366077 -9.96266366077 Force two-norm initial, final = 0.00438251 3.69971e-06 Force max component initial, final = 0.00429954 2.80248e-06 Final line search alpha, max atom move = 1 2.80248e-06 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7229 | 2.7229 | 2.7229 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 0.71 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.02 Other | | 0.06202 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1097378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097378 -9.963135 -9.963135 -1.0860566 0.17974491 -0.10355461 -3.3343602 -9.963135 0 1097400 -9.9631395 -9.9631395 0.034457673 0.024982607 0.022191066 0.056199347 -9.9631395 0 1097500 -9.9631399 -9.9631399 0.024243894 0.048597073 0.02054355 0.0035910601 -9.9631399 0 1097600 -9.9631399 -9.9631399 0.0013085192 9.4262882e-05 0.003340075 0.00049121981 -9.9631399 0 1097700 -9.9631399 -9.9631399 2.211419e-05 2.3257878e-05 -4.9233679e-06 4.800806e-05 -9.9631399 0 1097733 -9.9631399 -9.9631399 -1.5451995e-07 -1.1465131e-07 -1.600629e-07 -1.8884563e-07 -9.9631399 0 Loop time of 2.75371 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96313499389 -9.96313986351 -9.96313986351 Force two-norm initial, final = 0.0089516 3.0133e-08 Force max component initial, final = 0.00877617 6.9962e-09 Final line search alpha, max atom move = 0.5 3.4981e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6705 | 2.6705 | 2.6705 | 0.0 | 96.98 Neigh | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.07 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 0.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Other | | 0.06082 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1097733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097733 -9.9642998 -9.9642998 -2.3749743 0.80267714 -0.12301455 -7.8045856 -9.9642998 0 1097800 -9.9643264 -9.9643264 0.36868663 0.34089782 0.27428834 0.49087371 -9.9643264 0 1097900 -9.9643277 -9.9643277 0.1323983 0.13892547 0.12661143 0.13165799 -9.9643277 0 1098000 -9.9643282 -9.9643282 0.1769507 0.24363154 0.18271714 0.10450342 -9.9643282 0 1098100 -9.9643287 -9.9643287 0.020871756 0.049870837 0.027950202 -0.015205772 -9.9643287 0 1098200 -9.9643287 -9.9643287 0.0026510491 0.0020553564 0.0035441217 0.0023536691 -9.9643287 0 1098300 -9.9643287 -9.9643287 0.00075983415 0.0011032404 0.00084704592 0.0003292161 -9.9643287 0 1098400 -9.9643287 -9.9643287 0.0017165088 0.0016366666 0.0028413545 0.00067150539 -9.9643287 0 1098449 -9.9643287 -9.9643287 7.7779594e-06 -2.5908971e-05 3.9832941e-05 9.4099088e-06 -9.9643287 0 Loop time of 5.49983 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 = -9.96429975275 -9.96432870939 -9.96432870939 Force two-norm initial, final = 0.0210564 2.95946e-07 Force max component initial, final = 0.0205409 1.04826e-07 Final line search alpha, max atom move = 0.5 5.24128e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3309 | 5.3309 | 5.3309 | 0.0 | 96.93 Neigh | 0.006609 | 0.006609 | 0.006609 | 0.0 | 0.12 Comm | 0.039834 | 0.039834 | 0.039834 | 0.0 | 0.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1215 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1098449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098449 -9.9661665 -9.9661665 -3.8667664 1.0958794 -0.2861918 -12.409987 -9.9661665 0 1098500 -9.9662377 -9.9662377 -1.2746204 -1.6416187 -1.4212312 -0.76101119 -9.9662377 0 1098600 -9.9662407 -9.9662407 -0.017558565 0.037252524 -0.081829481 -0.0080987373 -9.9662407 0 1098700 -9.9662408 -9.9662408 -0.029851015 0.028065964 -0.10660464 -0.011014366 -9.9662408 0 1098800 -9.9662408 -9.9662408 -0.0070312027 0.00506712 -0.013790015 -0.012370713 -9.9662408 0 1098900 -9.9662408 -9.9662408 0.01012826 0.034218246 -0.0022464693 -0.001586997 -9.9662408 0 1099000 -9.9662408 -9.9662408 0.00062844385 0.0022696598 -0.00065395973 0.00026963149 -9.9662408 0 1099017 -9.9662408 -9.9662408 -0.00029683847 -0.0010238957 -0.00012447865 0.00025785889 -9.9662408 0 Loop time of 4.42068 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96616651532 -9.96624084344 -9.96624084344 Force two-norm initial, final = 0.0334367 2.80788e-06 Force max component initial, final = 0.0326581 2.69394e-06 Final line search alpha, max atom move = 1 2.69394e-06 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2791 | 4.2791 | 4.2791 | 0.0 | 96.80 Neigh | 0.011295 | 0.011295 | 0.011295 | 0.0 | 0.26 Comm | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.72 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.02 Other | | 0.09743 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1099017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099017 -9.9687618 -9.9687618 -5.2217619 1.4193716 -0.3406012 -16.744056 -9.9687618 0 1099100 -9.9689015 -9.9689015 0.0062967363 -0.031411771 -0.032279874 0.082581854 -9.9689015 0 1099200 -9.9689016 -9.9689016 -0.014983037 0.020360258 -0.004292598 -0.061016771 -9.9689016 0 1099300 -9.9689016 -9.9689016 0.019373669 0.039878646 -0.0072082685 0.02545063 -9.9689016 0 1099400 -9.9689017 -9.9689017 0.0025933289 -0.014668811 0.02501689 -0.0025680926 -9.9689017 0 1099500 -9.9689017 -9.9689017 0.00033197141 8.1477976e-05 0.00078325225 0.00013118399 -9.9689017 0 1099600 -9.9689017 -9.9689017 -0.00046304468 -0.00012491442 -0.00074612331 -0.00051809631 -9.9689017 0 1099700 -9.9689017 -9.9689017 3.4096925e-06 6.2398524e-06 -3.7334251e-06 7.7226501e-06 -9.9689017 0 1099723 -9.9689017 -9.9689017 -1.6016879e-09 -8.7635053e-10 1.8370342e-09 -5.7657473e-09 -9.9689017 0 Loop time of 5.48313 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 = -9.96876175422 -9.96890167645 -9.96890167645 Force two-norm initial, final = 0.0451115 2.6153e-09 Force max component initial, final = 0.0440554 4.71377e-10 Final line search alpha, max atom move = 0.5 2.35688e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.312 | 5.312 | 5.312 | 0.0 | 96.88 Neigh | 0.0096343 | 0.0096343 | 0.0096343 | 0.0 | 0.18 Comm | 0.039694 | 0.039694 | 0.039694 | 0.0 | 0.72 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.02 Other | | 0.1208 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1099723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099723 -9.9721216 -9.9721216 -6.607314 1.7325932 -0.4328287 -21.121707 -9.9721216 0 1099800 -9.9723451 -9.9723451 0.090072884 0.34864023 1.497951 -1.5763726 -9.9723451 0 1099900 -9.9723481 -9.9723481 0.018326477 0.053990775 -0.05455227 0.055540925 -9.9723481 0 1100000 -9.9723482 -9.9723482 0.00072253989 -0.00024575522 0.00036678722 0.0020465877 -9.9723482 0 1100100 -9.9723482 -9.9723482 0.00017679409 -0.00078036429 -0.00093097193 0.0022417185 -9.9723482 0 1100200 -9.9723482 -9.9723482 2.5874886e-05 0.000467459 -0.00025866547 -0.00013116887 -9.9723482 0 1100207 -9.9723482 -9.9723482 -4.8893977e-08 -1.2863928e-06 3.0433406e-05 -2.9293695e-05 -9.9723482 0 Loop time of 3.68486 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97212164322 -9.97234816394 -9.97234816394 Force two-norm initial, final = 0.0568889 1.86066e-07 Force max component initial, final = 0.055559 8.00295e-08 Final line search alpha, max atom move = 0.5 4.00148e-08 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5578 | 3.5578 | 3.5578 | 0.0 | 96.55 Neigh | 0.017554 | 0.017554 | 0.017554 | 0.0 | 0.48 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 0.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.02 Other | | 0.08149 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1100207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100207 -9.9762703 -9.9762703 -8.1024865 1.7312903 -0.54043425 -25.498316 -9.9762703 0 1100300 -9.97659 -9.97659 0.28066636 0.51409966 1.5110514 -1.183152 -9.97659 0 1100400 -9.9766003 -9.9766003 -0.12084957 0.19944483 0.33026298 -0.89225653 -9.9766003 0 1100500 -9.9766029 -9.9766029 -0.10955249 -0.017361306 0.16465027 -0.47594643 -9.9766029 0 1100600 -9.9766048 -9.9766048 -0.02944878 -0.074238995 -0.20556512 0.19145777 -9.9766048 0 1100700 -9.9766051 -9.9766051 0.037114943 0.0014980564 0.044262361 0.065584413 -9.9766051 0 1100800 -9.9766052 -9.9766052 0.0025601605 0.0097845744 0.0083828943 -0.010486987 -9.9766052 0 1100900 -9.9766052 -9.9766052 -0.024620865 -0.015812011 -0.061220407 0.0031698243 -9.9766052 0 1101000 -9.9766052 -9.9766052 0.0015684774 -0.0024902874 0.00025191654 0.0069438031 -9.9766052 0 1101100 -9.9766052 -9.9766052 -0.00013345241 0.00038961741 -0.00025537392 -0.00053460073 -9.9766052 0 1101200 -9.9766052 -9.9766052 4.6450585e-06 4.3286929e-07 5.3005709e-06 8.2017354e-06 -9.9766052 0 1101264 -9.9766052 -9.9766052 -1.7533856e-09 -1.0842126e-08 -4.7175564e-09 1.0299526e-08 -9.9766052 0 Loop time of 8.09357 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 = -9.97627027927 -9.97660518089 -9.97660518089 Force two-norm initial, final = 0.0685918 2.88427e-09 Force max component initial, final = 0.0670497 5.95e-10 Final line search alpha, max atom move = 0.5 2.975e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.838 | 7.838 | 7.838 | 0.0 | 96.84 Neigh | 0.017226 | 0.017226 | 0.017226 | 0.0 | 0.21 Comm | 0.058707 | 0.058707 | 0.058707 | 0.0 | 0.73 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.02 Other | | 0.1781 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1101264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101264 -9.9812351 -9.9812351 -9.4685878 1.6775083 -0.57784858 -29.505423 -9.9812351 0 1101300 -9.9816623 -9.9816623 -0.47083057 -0.78782781 0.0055089441 -0.63017284 -9.9816623 0 1101400 -9.9816933 -9.9816933 0.060386325 0.43505856 -0.12217249 -0.1317271 -9.9816933 0 1101500 -9.9816936 -9.9816936 0.0064174475 -0.0025399323 0.042163868 -0.020371593 -9.9816936 0 1101600 -9.9816936 -9.9816936 4.7567099e-05 -7.7271391e-05 -0.0002103518 0.00043032449 -9.9816936 0 1101689 -9.9816936 -9.9816936 0.0003807101 0.00032886043 0.00044465879 0.00036861107 -9.9816936 0 Loop time of 3.26253 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98123508579 -9.98169361825 -9.98169361825 Force two-norm initial, final = 0.0793164 1.75507e-06 Force max component initial, final = 0.077556 1.16833e-06 Final line search alpha, max atom move = 1 1.16833e-06 Iterations, force evaluations = 425 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1376 | 3.1376 | 3.1376 | 0.0 | 96.17 Neigh | 0.028017 | 0.028017 | 0.028017 | 0.0 | 0.86 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.77 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.01 Other | | 0.07132 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1101689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101689 -9.987006 -9.987006 -10.708424 1.4794432 -0.55442535 -33.050291 -9.987006 0 1101700 -9.9874523 -9.9874523 -1.7647946 -1.5599772 -2.1888235 -1.5455829 -9.9874523 0 1101800 -9.9875929 -9.9875929 0.25572492 0.075344031 0.47811293 0.2137178 -9.9875929 0 1101900 -9.9875948 -9.9875948 -0.12705518 -0.089487009 -0.030033909 -0.26164463 -9.9875948 0 1102000 -9.9875955 -9.9875955 0.20758343 0.3306689 0.24568721 0.046394193 -9.9875955 0 1102100 -9.9875969 -9.9875969 0.17969739 0.32830388 0.092474113 0.11831417 -9.9875969 0 1102200 -9.987597 -9.987597 0.011990967 0.019543678 -0.00057721045 0.017006435 -9.987597 0 1102300 -9.987597 -9.987597 -0.00016256106 -0.0015448841 0.00012425628 0.00093294463 -9.987597 0 1102400 -9.987597 -9.987597 0.0001864089 0.0002159987 0.00030028116 4.2946854e-05 -9.987597 0 1102500 -9.987597 -9.987597 -9.8274721e-05 -0.00035851495 -0.00032896468 0.00039265547 -9.987597 0 1102600 -9.987597 -9.987597 1.1033775e-08 2.0781584e-07 4.962735e-08 -2.2434187e-07 -9.987597 0 1102700 -9.987597 -9.987597 1.0014601e-08 -5.7808988e-09 7.3436009e-09 2.8481102e-08 -9.987597 0 1102751 -9.987597 -9.987597 8.0263053e-11 1.917401e-10 6.4744408e-11 -1.5695355e-11 -9.987597 0 Loop time of 8.26805 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 = -9.98700595102 -9.98759699606 -9.98759699606 Force two-norm initial, final = 0.0887948 2.09549e-12 Force max component initial, final = 0.0868344 5.37167e-13 Final line search alpha, max atom move = 0.5 2.68583e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9899 | 7.9899 | 7.9899 | 0.0 | 96.64 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 0.41 Comm | 0.061038 | 0.061038 | 0.061038 | 0.0 | 0.74 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.182 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1102751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102751 -9.993521 -9.993521 -11.726778 1.034328 -0.32529026 -35.889371 -9.993521 0 1102800 -9.9942032 -9.9942032 0.24084771 0.41619473 0.1809624 0.12538601 -9.9942032 0 1102900 -9.9942304 -9.9942304 -0.032863372 -0.55027132 -0.14748137 0.59916257 -9.9942304 0 1103000 -9.9942319 -9.9942319 -0.11226625 -0.41910109 -0.20573842 0.28804076 -9.9942319 0 1103100 -9.9942333 -9.9942333 -0.10662443 -0.36386408 -0.073265438 0.11725623 -9.9942333 0 1103200 -9.9942347 -9.9942347 0.017153871 0.013802146 0.017749623 0.019909844 -9.9942347 0 1103300 -9.9942347 -9.9942347 0.00076088141 0.00075600805 0.00097954798 0.0005470882 -9.9942347 0 1103400 -9.9942347 -9.9942347 1.6152341e-05 -0.0005280335 5.3201588e-06 0.00057117036 -9.9942347 0 1103457 -9.9942347 -9.9942347 -1.21255e-07 -6.7483474e-06 6.2005874e-06 1.8399505e-07 -9.9942347 0 Loop time of 5.44507 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 = -9.99352102239 -9.99423471628 -9.99423471628 Force two-norm initial, final = 0.0963633 6.08682e-08 Force max component initial, final = 0.0942455 1.77097e-08 Final line search alpha, max atom move = 0.5 8.85484e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2525 | 5.2525 | 5.2525 | 0.0 | 96.46 Neigh | 0.03113 | 0.03113 | 0.03113 | 0.0 | 0.57 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.02 Other | | 0.1197 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1103457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103457 -10.0006 -10.0006 -12.56774 0.077330051 -0.19405872 -37.586492 -10.0006 0 1103500 -10.001356 -10.001356 -0.042934752 0.28837143 -0.16210672 -0.25506896 -10.001356 0 1103600 -10.001382 -10.001382 -0.061960124 -0.23467029 0.35476003 -0.30597011 -10.001382 0 1103700 -10.001387 -10.001387 0.2197482 0.64997077 0.32176893 -0.31249511 -10.001387 0 1103800 -10.00139 -10.00139 -0.34163162 -0.42662698 -0.42706396 -0.17120393 -10.00139 0 1103900 -10.001395 -10.001395 0.014213626 -0.11583968 -0.16357545 0.322056 -10.001395 0 1104000 -10.001395 -10.001395 0.045497316 0.090785842 0.053513448 -0.0078073415 -10.001395 0 1104100 -10.001395 -10.001395 -0.00072141701 -0.0079571078 -0.0018798706 0.0076727274 -10.001395 0 1104200 -10.001395 -10.001395 -0.00012736079 -0.002385201 -0.00035669767 0.0023598163 -10.001395 0 1104300 -10.001395 -10.001395 -0.00053549523 -0.0011299238 -0.00059627406 0.00011971213 -10.001395 0 1104400 -10.001395 -10.001395 -0.00025120054 -0.0001217095 -0.0002797018 -0.00035219033 -10.001395 0 1104500 -10.001395 -10.001395 -7.435855e-05 6.1270313e-05 1.1140403e-06 -0.00028546 -10.001395 0 1104521 -10.001395 -10.001395 1.1472e-09 -1.2955407e-07 -3.9207815e-07 5.2507383e-07 -10.001395 0 Loop time of 8.2207 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 = -10.0005997454 -10.0013954809 -10.0013954809 Force two-norm initial, final = 0.100876 2.51322e-08 Force max component initial, final = 0.0986481 4.22578e-09 Final line search alpha, max atom move = 0.5 2.11289e-09 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9518 | 7.9518 | 7.9518 | 0.0 | 96.73 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.32 Comm | 0.060125 | 0.060125 | 0.060125 | 0.0 | 0.73 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.02 Other | | 0.1811 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1104521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104521 -10.007863 -10.007863 -12.484344 -1.0193516 0.49144922 -36.92513 -10.007863 0 1104600 -10.008636 -10.008636 -0.13506048 -1.1071444 0.40558073 0.29638225 -10.008636 0 1104700 -10.008649 -10.008649 -0.14423581 -0.19587833 -0.22389763 -0.012931477 -10.008649 0 1104800 -10.00865 -10.00865 -0.022564566 -0.16281483 0.070594264 0.024526864 -10.00865 0 1104900 -10.00865 -10.00865 -0.015388823 0.0072144899 -0.033897214 -0.019483746 -10.00865 0 1105000 -10.00865 -10.00865 -0.011074363 0.0073452602 -0.012206128 -0.02836222 -10.00865 0 1105100 -10.00865 -10.00865 -0.001605344 -0.00015680961 -0.0013368112 -0.0033224113 -10.00865 0 1105200 -10.00865 -10.00865 -0.00014495504 -3.2619348e-05 -0.00014342899 -0.00025881677 -10.00865 0 1105231 -10.00865 -10.00865 0.00035451512 0.00050304874 0.00021903324 0.00034146337 -10.00865 0 Loop time of 5.56295 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.007862913 -10.0086498268 -10.0086498268 Force two-norm initial, final = 0.0991774 1.70372e-06 Force max component initial, final = 0.0968576 1.31867e-06 Final line search alpha, max atom move = 1 1.31867e-06 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.352 | 5.352 | 5.352 | 0.0 | 96.21 Neigh | 0.046019 | 0.046019 | 0.046019 | 0.0 | 0.83 Comm | 0.04231 | 0.04231 | 0.04231 | 0.0 | 0.76 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.02 Other | | 0.1216 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105231 -10.014661 -10.014661 -11.408281 -2.4299413 1.498383 -33.293283 -10.014661 0 1105300 -10.015294 -10.015294 -0.28011297 -0.49864095 -0.52283818 0.18114024 -10.015294 0 1105400 -10.015303 -10.015303 -0.15761489 -0.64051557 -0.17840837 0.34607928 -10.015303 0 1105500 -10.015305 -10.015305 0.22719568 0.3635706 0.17128434 0.1467321 -10.015305 0 1105600 -10.015306 -10.015306 0.057328758 0.03426558 0.065695585 0.072025108 -10.015306 0 1105700 -10.015306 -10.015306 0.0020273412 0.0046967663 -0.0018415434 0.0032268007 -10.015306 0 1105800 -10.015306 -10.015306 -0.00021146373 -0.00019002393 -0.00015415114 -0.00029021614 -10.015306 0 1105900 -10.015306 -10.015306 7.5345441e-05 3.6603987e-05 9.5000459e-05 9.4431877e-05 -10.015306 0 1106000 -10.015306 -10.015306 5.0197016e-08 -2.6187525e-05 -2.5039596e-05 5.1377712e-05 -10.015306 0 1106100 -10.015306 -10.015306 1.784891e-07 1.6590844e-07 1.5056605e-07 2.189928e-07 -10.015306 0 1106200 -10.015306 -10.015306 -3.5642547e-10 2.1197367e-09 1.8594012e-09 -5.0484143e-09 -10.015306 0 1106224 -10.015306 -10.015306 9.484063e-10 8.6134956e-10 8.0361312e-10 1.1802562e-09 -10.015306 0 Loop time of 7.65445 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0146605266 -10.0153063806 -10.0153063806 Force two-norm initial, final = 0.0897177 4.38586e-12 Force max component initial, final = 0.0872837 3.09452e-12 Final line search alpha, max atom move = 1 3.09452e-12 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3953 | 7.3953 | 7.3953 | 0.0 | 96.61 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.46 Comm | 0.056508 | 0.056508 | 0.056508 | 0.0 | 0.74 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.02 Other | | 0.1657 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 1106224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106224 -10.020084 -10.020084 -9.1637703 -4.2491311 2.6351347 -25.877315 -10.020084 0 1106300 -10.020463 -10.020463 -0.021011618 0.0066963158 -0.034308803 -0.035422368 -10.020463 0 1106400 -10.020469 -10.020469 -0.0010295364 0.033577447 0.11495673 -0.15162278 -10.020469 0 1106500 -10.020469 -10.020469 -0.00098362693 0.0023499021 -0.010296672 0.0049958889 -10.020469 0 1106600 -10.020469 -10.020469 0.00089802274 -0.00075992005 0.0019711611 0.0014828272 -10.020469 0 1106700 -10.020469 -10.020469 -0.0003192504 -0.0015766184 0.0010934867 -0.00047461951 -10.020469 0 1106718 -10.020469 -10.020469 0.00031354977 0.00023655071 0.00038626517 0.00031783343 -10.020469 0 Loop time of 3.79438 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0200835565 -10.0204689912 -10.0204689912 Force two-norm initial, final = 0.0707146 1.50019e-06 Force max component initial, final = 0.0678097 1.01176e-06 Final line search alpha, max atom move = 1 1.01176e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6574 | 3.6574 | 3.6574 | 0.0 | 96.39 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 0.65 Comm | 0.028439 | 0.028439 | 0.028439 | 0.0 | 0.75 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.01 Other | | 0.08311 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1106718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106718 -10.023184 -10.023184 -5.2052681 -5.610201 4.292701 -14.298304 -10.023184 0 1106800 -10.023296 -10.023296 0.55729756 0.049799618 0.98020358 0.64188948 -10.023296 0 1106900 -10.023299 -10.023299 -0.035935747 -0.18680941 0.045849816 0.033152355 -10.023299 0 1107000 -10.023299 -10.023299 -0.048941427 -0.08645911 -0.029124139 -0.031241032 -10.023299 0 1107100 -10.023299 -10.023299 -0.040979899 -0.025363914 -0.022117324 -0.07545846 -10.023299 0 1107200 -10.023299 -10.023299 0.0080937494 0.0015385801 0.024040159 -0.0012974905 -10.023299 0 1107300 -10.023299 -10.023299 0.0086066677 -0.0041316857 0.010612952 0.019338737 -10.023299 0 1107400 -10.023299 -10.023299 -0.0035132965 -0.0015445129 -0.0071520153 -0.0018433611 -10.023299 0 1107500 -10.023299 -10.023299 -0.0013568158 -0.0036271208 -0.0013483671 0.00090504037 -10.023299 0 1107600 -10.023299 -10.023299 6.4268575e-07 1.1925382e-06 1.6089055e-06 -8.7338653e-07 -10.023299 0 1107700 -10.023299 -10.023299 -2.374432e-08 -1.1546485e-06 -2.9338266e-07 1.3767981e-06 -10.023299 0 1107761 -10.023299 -10.023299 1.2410343e-08 3.4998405e-09 4.5438173e-09 2.9187371e-08 -10.023299 0 Loop time of 8.16462 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0231841586 -10.0232993177 -10.0232993177 Force two-norm initial, final = 0.0426297 8.65751e-11 Force max component initial, final = 0.0374544 7.64597e-11 Final line search alpha, max atom move = 1 7.64597e-11 Iterations, force evaluations = 1043 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9121 | 7.9121 | 7.9121 | 0.0 | 96.91 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 0.16 Comm | 0.058441 | 0.058441 | 0.058441 | 0.0 | 0.72 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.02 Other | | 0.1794 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1107761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107761 -10.023455 -10.023455 -0.57252648 -6.8852559 5.9369208 -0.76924432 -10.023455 0 1107800 -10.023458 -10.023458 0.042737437 0.02177688 0.0370254 0.069410033 -10.023458 0 1107900 -10.023458 -10.023458 -0.0052676687 -0.017715477 -0.024243782 0.026156253 -10.023458 0 1108000 -10.023458 -10.023458 -0.009244745 -0.010525006 -0.0092202109 -0.0079890175 -10.023458 0 1108100 -10.023458 -10.023458 -0.00095359308 -0.0018274327 0.0018321746 -0.0028655211 -10.023458 0 1108136 -10.023458 -10.023458 -0.00034092368 -0.00053203742 8.9994895e-05 -0.0005807285 -10.023458 0 Loop time of 2.82856 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0234547741 -10.0234577069 -10.0234577069 Force two-norm initial, final = 0.0238986 2.60415e-06 Force max component initial, final = 0.0180325 1.52092e-06 Final line search alpha, max atom move = 1 1.52092e-06 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7458 | 2.7458 | 2.7458 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 0.71 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Other | | 0.06214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 1108136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108136 -10.021251 -10.021251 4.1896967 -6.7788443 7.1241904 12.223744 -10.021251 0 1108200 -10.021327 -10.021327 0.17726039 0.23150786 0.68277129 -0.382498 -10.021327 0 1108300 -10.021328 -10.021328 0.03813156 0.06691203 0.066509705 -0.019027055 -10.021328 0 1108400 -10.021328 -10.021328 0.037605021 0.04532751 0.0044559034 0.06303165 -10.021328 0 1108500 -10.021328 -10.021328 -0.045622679 -0.05481317 -0.008305561 -0.073749305 -10.021328 0 1108600 -10.021328 -10.021328 0.00096259471 -0.0046018299 0.0059038953 0.0015857187 -10.021328 0 1108700 -10.021328 -10.021328 8.1814534e-06 3.61792e-06 6.2645135e-06 1.4661927e-05 -10.021328 0 1108800 -10.021328 -10.021328 3.2901456e-08 4.7068429e-08 1.8239408e-08 3.339653e-08 -10.021328 0 1108864 -10.021328 -10.021328 2.60359e-09 -2.9865933e-09 4.5061667e-09 6.2911966e-09 -10.021328 0 Loop time of 5.58386 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0212514396 -10.0213284483 -10.0213284483 Force two-norm initial, final = 0.0416973 7.00745e-11 Force max component initial, final = 0.0320134 1.70189e-11 Final line search alpha, max atom move = 0.5 8.50947e-12 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4136 | 5.4136 | 5.4136 | 0.0 | 96.95 Neigh | 0.006923 | 0.006923 | 0.006923 | 0.0 | 0.12 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 0.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.02 Other | | 0.1223 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48477 ave 48477 max 48477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48477 Ave neighs/atom = 417.905 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 : 1108864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108864 -10.017523 -10.017523 6.9258432 -6.9629469 7.4438426 20.296634 -10.017523 0 1108900 -10.017721 -10.017721 0.85296694 0.68258441 2.6538463 -0.77752992 -10.017721 0 1109000 -10.01773 -10.01773 0.036868456 -0.14174982 -0.039240928 0.29159612 -10.01773 0 1109100 -10.017731 -10.017731 -0.040611382 -0.053271115 -0.038292969 -0.030270063 -10.017731 0 1109200 -10.017731 -10.017731 -0.042561548 0.032950811 -0.024609747 -0.13602571 -10.017731 0 1109300 -10.017731 -10.017731 -0.0030581311 -0.0038734061 -0.0024761698 -0.0028248175 -10.017731 0 1109400 -10.017731 -10.017731 0.00023919086 -0.00078241342 0.00047330702 0.001026679 -10.017731 0 1109500 -10.017731 -10.017731 9.7159248e-06 1.379988e-05 3.0958685e-05 -1.5610791e-05 -10.017731 0 1109600 -10.017731 -10.017731 1.8799918e-07 2.8493544e-07 9.6385214e-08 1.8267688e-07 -10.017731 0 1109700 -10.017731 -10.017731 7.4793564e-08 2.2878236e-07 2.9237035e-08 -3.3638699e-08 -10.017731 0 1109800 -10.017731 -10.017731 2.002775e-08 4.1688202e-08 5.9450573e-09 1.2449991e-08 -10.017731 0 1109883 -10.017731 -10.017731 -5.7592864e-11 -4.3634644e-11 -3.608176e-11 -9.3062187e-11 -10.017731 0 Loop time of 7.98251 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0175231789 -10.0177306178 -10.0177306178 Force two-norm initial, final = 0.0607173 3.99961e-13 Force max component initial, final = 0.0531637 2.43744e-13 Final line search alpha, max atom move = 1 2.43744e-13 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7382 | 7.7382 | 7.7382 | 0.0 | 96.94 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 0.13 Comm | 0.057131 | 0.057131 | 0.057131 | 0.0 | 0.72 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.02 Other | | 0.1753 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 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 : 1109883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109883 -10.013218 -10.013218 8.7049024 -5.8959299 7.0940527 24.916584 -10.013218 0 1109900 -10.013458 -10.013458 3.8399467 11.499082 3.0454268 -3.0246688 -10.013458 0 1110000 -10.013508 -10.013508 -0.11720273 -0.050065363 -0.12037392 -0.18116889 -10.013508 0 1110100 -10.013509 -10.013509 -0.10496252 -0.11850776 -0.16763604 -0.02874376 -10.013509 0 1110200 -10.013509 -10.013509 -0.03853623 -0.060965872 -0.016673414 -0.037969403 -10.013509 0 1110300 -10.013509 -10.013509 -0.010796099 0.0014894366 -0.006108019 -0.027769713 -10.013509 0 1110400 -10.013509 -10.013509 -0.00072789613 -0.00034189098 -0.00196237 0.00012057257 -10.013509 0 1110500 -10.013509 -10.013509 0.00016219333 -2.3602178e-05 0.00023699566 0.00027318651 -10.013509 0 1110587 -10.013509 -10.013509 -8.8960328e-07 1.4947833e-05 -1.536906e-05 -2.2475827e-06 -10.013509 0 Loop time of 5.35935 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0132182441 -10.0135089989 -10.0135089989 Force two-norm initial, final = 0.0710927 9.28176e-08 Force max component initial, final = 0.0652801 4.02741e-08 Final line search alpha, max atom move = 0.5 2.01371e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1873 | 5.1873 | 5.1873 | 0.0 | 96.79 Neigh | 0.014044 | 0.014044 | 0.014044 | 0.0 | 0.26 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.118 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110587 -10.009013 -10.009013 8.5787442 -5.2187656 6.2820959 24.672902 -10.009013 0 1110600 -10.009244 -10.009244 0.43218195 0.85298087 1.1182365 -0.67467156 -10.009244 0 1110700 -10.009293 -10.009293 -0.1490908 -0.15133493 0.13823974 -0.43417723 -10.009293 0 1110800 -10.009298 -10.009298 0.2528434 0.063754323 0.31916067 0.37561523 -10.009298 0 1110900 -10.0093 -10.0093 -0.074027926 -0.067504468 -0.086529386 -0.068049922 -10.0093 0 1111000 -10.0093 -10.0093 -0.0062336176 -0.01324492 0.0001065639 -0.0055624966 -10.0093 0 1111100 -10.0093 -10.0093 5.1810321e-05 0.0042542988 -0.0036420577 -0.00045681013 -10.0093 0 1111200 -10.0093 -10.0093 -3.8722157e-06 -8.8362087e-05 6.2847838e-05 1.3897602e-05 -10.0093 0 1111291 -10.0093 -10.0093 6.0087364e-07 -1.8419088e-06 4.1194511e-06 -4.7492137e-07 -10.0093 0 Loop time of 5.4463 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0090128561 -10.0093002447 -10.0093002447 Force two-norm initial, final = 0.0696214 4.43993e-08 Force max component initial, final = 0.064661 1.07984e-08 Final line search alpha, max atom move = 0.5 5.39921e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2697 | 5.2697 | 5.2697 | 0.0 | 96.76 Neigh | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.31 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 0.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.01 Other | | 0.1195 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111291 -10.005273 -10.005273 7.7645792 -4.3362975 5.2537127 22.376322 -10.005273 0 1111300 -10.005433 -10.005433 2.5634298 6.3377447 0.2311858 1.1213591 -10.005433 0 1111400 -10.005508 -10.005508 -0.19513731 0.10056467 -0.60324083 -0.082735774 -10.005508 0 1111500 -10.005509 -10.005509 -0.006526896 0.0064676318 -0.017298958 -0.0087493618 -10.005509 0 1111600 -10.005509 -10.005509 -0.0059163231 0.00073256756 -0.00053093398 -0.017950603 -10.005509 0 1111700 -10.005509 -10.005509 0.0077578797 0.0063452111 0.0079348887 0.0089935393 -10.005509 0 1111800 -10.005509 -10.005509 2.6287398e-05 2.2294737e-06 1.91328e-05 5.7499921e-05 -10.005509 0 1111900 -10.005509 -10.005509 5.3046643e-07 -4.3500979e-07 -2.0657074e-06 4.0921164e-06 -10.005509 0 1112000 -10.005509 -10.005509 -8.4131527e-09 -2.1366362e-08 -5.7256476e-08 5.338338e-08 -10.005509 0 1112100 -10.005509 -10.005509 2.012506e-09 1.9789617e-09 3.156062e-09 9.024943e-10 -10.005509 0 1112158 -10.005509 -10.005509 -5.3015171e-11 -9.8269062e-11 -6.2205628e-11 1.4291755e-12 -10.005509 0 Loop time of 6.67057 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 = -10.0052733428 -10.0055087978 -10.0055087978 Force two-norm initial, final = 0.0626737 4.07828e-13 Force max component initial, final = 0.0586599 2.57709e-13 Final line search alpha, max atom move = 1 2.57709e-13 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4576 | 6.4576 | 6.4576 | 0.0 | 96.81 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 0.28 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 0.72 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.02 Other | | 0.1448 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 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 : 1112158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112158 -10.002209 -10.002209 6.4951892 -3.3382049 4.2005839 18.623189 -10.002209 0 1112200 -10.002355 -10.002355 -0.09166344 -0.8702313 0.071768739 0.52347224 -10.002355 0 1112300 -10.002369 -10.002369 -0.25931495 0.14071321 -1.031243 0.11258493 -10.002369 0 1112400 -10.002372 -10.002372 0.066865066 0.063810485 0.031019685 0.10576503 -10.002372 0 1112500 -10.002372 -10.002372 0.007242119 -0.009547238 0.03436978 -0.0030961848 -10.002372 0 1112600 -10.002372 -10.002372 -0.00034986441 -0.0043423794 0.0072892778 -0.0039964917 -10.002372 0 1112700 -10.002372 -10.002372 -9.7523246e-05 -0.0018819711 -0.0010988406 0.002688242 -10.002372 0 1112800 -10.002372 -10.002372 0.00083369325 0.0021448548 0.0025788437 -0.0022226187 -10.002372 0 1112900 -10.002372 -10.002372 7.8006844e-05 8.5868807e-05 7.2228961e-05 7.5922764e-05 -10.002372 0 1113000 -10.002372 -10.002372 0.00024856212 0.00043561427 4.2867453e-05 0.00026720464 -10.002372 0 1113100 -10.002372 -10.002372 2.181702e-05 4.8535986e-05 -1.8072051e-05 3.4987126e-05 -10.002372 0 1113123 -10.002372 -10.002372 -1.4269466e-05 -1.3535151e-05 -2.6813213e-05 -2.4600339e-06 -10.002372 0 Loop time of 7.39998 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0022093422 -10.0023718291 -10.0023718291 Force two-norm initial, final = 0.0519339 1.54709e-07 Force max component initial, final = 0.0488349 7.03257e-08 Final line search alpha, max atom move = 1 7.03257e-08 Iterations, force evaluations = 965 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1782 | 7.1782 | 7.1782 | 0.0 | 97.00 Neigh | 0.0043111 | 0.0043111 | 0.0043111 | 0.0 | 0.06 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.72 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.02 Other | | 0.1629 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113123 -9.9999095 -9.9999095 4.7441004 -2.5328342 2.8849637 13.880172 -9.9999095 0 1113200 -10.000001 -10.000001 -0.010219918 0.0069018526 0.0012273253 -0.038788931 -10.000001 0 1113300 -10.000002 -10.000002 0.022277089 0.028624133 0.11147309 -0.073265955 -10.000002 0 1113400 -10.000002 -10.000002 6.1889245e-05 5.2802842e-07 -5.6443952e-05 0.00024158366 -10.000002 0 1113483 -10.000002 -10.000002 8.6202213e-10 -2.5356796e-07 1.3754759e-05 -1.3498605e-05 -10.000002 0 Loop time of 2.81141 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 = -9.99990950218 -10.0000017689 -10.0000017689 Force two-norm initial, final = 0.0386116 7.11497e-08 Force max component initial, final = 0.0364061 3.6083e-08 Final line search alpha, max atom move = 0.5 1.80415e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.715 | 2.715 | 2.715 | 0.0 | 96.57 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.47 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.75 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Other | | 0.06182 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113483 -9.9984169 -9.9984169 3.043722 -1.5508124 1.8629609 8.8190175 -9.9984169 0 1113500 -9.9984511 -9.9984511 1.1061517 -0.14518578 1.4105699 2.0530709 -9.9984511 0 1113600 -9.9984559 -9.9984559 -0.038921844 0.37570664 -0.17918909 -0.31328308 -9.9984559 0 1113700 -9.9984562 -9.9984562 0.00071464986 -0.0023478424 0.0062640539 -0.0017722619 -9.9984562 0 1113800 -9.9984562 -9.9984562 0.0013141 0.00016999308 0.0016876186 0.0020846884 -9.9984562 0 1113900 -9.9984562 -9.9984562 -0.00075507332 -0.0014802026 0.00018499111 -0.00097000849 -9.9984562 0 1113921 -9.9984562 -9.9984562 0.00037672603 0.00033773333 0.00059061781 0.00020182695 -9.9984562 0 Loop time of 3.44281 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99841685161 -9.99845618362 -9.99845618362 Force two-norm initial, final = 0.0245453 1.89261e-06 Force max component initial, final = 0.0231355 1.54957e-06 Final line search alpha, max atom move = 1 1.54957e-06 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3332 | 3.3332 | 3.3332 | 0.0 | 96.82 Neigh | 0.0087116 | 0.0087116 | 0.0087116 | 0.0 | 0.25 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.72 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.02 Other | | 0.07527 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1113921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113921 -9.9977523 -9.9977523 1.3127324 -0.8186403 0.89689715 3.8599403 -9.9977523 0 1114000 -9.9977602 -9.9977602 -0.0095645918 0.01023358 -0.020797766 -0.01812959 -9.9977602 0 1114100 -9.9977602 -9.9977602 -0.00062152611 0.0020064098 -0.00076328302 -0.0031077051 -9.9977602 0 1114200 -9.9977602 -9.9977602 -9.1226898e-05 -0.00014800466 -4.6155278e-05 -7.9520759e-05 -9.9977602 0 1114276 -9.9977602 -9.9977602 1.8516061e-08 -3.1789552e-07 3.9853371e-07 -2.5090008e-08 -9.9977602 0 Loop time of 2.73922 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 = -9.99775226458 -9.99776017039 -9.99776017039 Force two-norm initial, final = 0.0108667 6.77702e-08 Force max component initial, final = 0.0101273 1.45154e-08 Final line search alpha, max atom move = 0.5 7.2577e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6548 | 2.6548 | 2.6548 | 0.0 | 96.92 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.16 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 0.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Other | | 0.05983 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 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 : 1114276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114276 -9.9979227 -9.9979227 -0.24081968 0.1808451 -0.05899364 -0.8443105 -9.9979227 0 1114300 -9.997923 -9.997923 -0.005839764 0.0008011895 -0.02028277 0.0019622882 -9.997923 0 1114400 -9.997923 -9.997923 -0.00015790151 5.5569294e-05 -0.00024225984 -0.000287014 -9.997923 0 1114500 -9.997923 -9.997923 -0.00033184168 -0.0010696113 5.1774568e-05 2.2311725e-05 -9.997923 0 1114561 -9.997923 -9.997923 4.7555344e-05 2.6095041e-05 7.6259845e-05 4.0311147e-05 -9.997923 0 Loop time of 2.17477 on 1 procs for 285 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99792265251 -9.99792300825 -9.99792300825 Force two-norm initial, final = 0.00232174 2.39089e-07 Force max component initial, final = 0.00221532 2.0009e-07 Final line search alpha, max atom move = 1 2.0009e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.111 | 2.111 | 2.111 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 0.72 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.0477 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114561 -9.998926 -9.998926 -1.74597 1.2395091 -1.1287359 -5.3486833 -9.998926 0 1114600 -9.9989408 -9.9989408 -0.10229257 -0.070917421 -0.070191872 -0.16576841 -9.9989408 0 1114700 -9.9989415 -9.9989415 -0.053575246 -0.011950622 0.03154642 -0.18032154 -9.9989415 0 1114800 -9.9989416 -9.9989416 -0.037182075 -0.024923074 -0.097735063 0.011111912 -9.9989416 0 1114900 -9.9989416 -9.9989416 -0.0065575494 -0.021845036 0.018850287 -0.016677898 -9.9989416 0 1115000 -9.9989416 -9.9989416 5.2867658e-05 4.8291684e-05 1.1287489e-05 9.90238e-05 -9.9989416 0 1115053 -9.9989416 -9.9989416 -2.2538263e-05 -2.4307963e-05 -3.0472698e-05 -1.2834128e-05 -9.9989416 0 Loop time of 3.82938 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9989259525 -9.99894161127 -9.99894161127 Force two-norm initial, final = 0.0150519 1.34138e-07 Force max component initial, final = 0.0140338 7.99491e-08 Final line search alpha, max atom move = 0.5 3.99745e-08 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7139 | 3.7139 | 3.7139 | 0.0 | 96.99 Neigh | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.06 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 0.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Other | | 0.08486 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 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 : 1115053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115053 -10.000751 -10.000751 -3.6583162 1.6640516 -2.1774171 -10.461583 -10.000751 0 1115100 -10.000802 -10.000802 0.063862785 0.14133386 0.25667984 -0.20642534 -10.000802 0 1115200 -10.000804 -10.000804 -0.19208574 -0.10656986 0.093628788 -0.56331614 -10.000804 0 1115300 -10.000805 -10.000805 0.0047393491 -0.074082048 -0.0098025701 0.098102666 -10.000805 0 1115400 -10.000805 -10.000805 0.019953024 0.035417632 0.12219732 -0.097755879 -10.000805 0 1115500 -10.000805 -10.000805 -0.00099249348 0.00093818244 -0.0043825453 0.00046688243 -10.000805 0 1115600 -10.000805 -10.000805 0.000878382 0.0011145611 0.0010366302 0.00048395473 -10.000805 0 1115700 -10.000805 -10.000805 -0.00011101993 0.00021264075 -0.00025755276 -0.00028814777 -10.000805 0 1115759 -10.000805 -10.000805 4.7650525e-08 -4.388601e-07 7.7997703e-08 5.0381397e-07 -10.000805 0 Loop time of 5.41884 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 = -10.0007507365 -10.0008054312 -10.0008054312 Force two-norm initial, final = 0.0289691 3.21427e-08 Force max component initial, final = 0.0274471 1.02604e-08 Final line search alpha, max atom move = 0.5 5.1302e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.247 | 5.247 | 5.247 | 0.0 | 96.83 Neigh | 0.011923 | 0.011923 | 0.011923 | 0.0 | 0.22 Comm | 0.039597 | 0.039597 | 0.039597 | 0.0 | 0.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.01 Other | | 0.1194 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 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 : 1115759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115759 -10.003367 -10.003367 -5.093849 2.4508534 -3.1345233 -14.597877 -10.003367 0 1115800 -10.003469 -10.003469 -0.10054363 -0.35321504 0.36532627 -0.31374213 -10.003469 0 1115900 -10.003476 -10.003476 -0.12290622 -0.14657018 -0.18928766 -0.032860828 -10.003476 0 1116000 -10.003477 -10.003477 -0.023628913 0.14748668 0.011554901 -0.22992832 -10.003477 0 1116100 -10.003477 -10.003477 0.036853839 0.050947481 0.05581264 0.0038013976 -10.003477 0 1116200 -10.003477 -10.003477 0.012413779 0.0083981005 0.0020062913 0.026836945 -10.003477 0 1116300 -10.003477 -10.003477 0.00035709508 -0.0013889032 -0.0065974231 0.0090576115 -10.003477 0 1116400 -10.003477 -10.003477 -0.00063802637 -0.015335765 -0.0014110689 0.014832755 -10.003477 0 1116500 -10.003477 -10.003477 -0.0043068569 -0.0039916373 -0.0044099394 -0.0045189939 -10.003477 0 1116600 -10.003477 -10.003477 -0.001187032 -0.00097602122 -0.0026218258 3.6751129e-05 -10.003477 0 1116619 -10.003477 -10.003477 -0.0016789542 -0.0011890339 -0.0016986309 -0.0021491977 -10.003477 0 Loop time of 6.56568 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 = -10.0033667496 -10.0034771333 -10.0034771333 Force two-norm initial, final = 0.040544 7.84705e-06 Force max component initial, final = 0.0382934 5.63791e-06 Final line search alpha, max atom move = 1 5.63791e-06 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3621 | 6.3621 | 6.3621 | 0.0 | 96.90 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 0.18 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 0.71 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.02 Other | | 0.1435 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 1116619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116619 -10.006706 -10.006706 -6.305595 3.3370739 -4.0421776 -18.211681 -10.006706 0 1116700 -10.00688 -10.00688 1.0674932 1.680761 0.95039835 0.57132012 -10.00688 0 1116800 -10.006882 -10.006882 -0.02822267 -0.20835101 -0.015363174 0.13904618 -10.006882 0 1116900 -10.006882 -10.006882 -0.022896636 0.0064516983 -0.033397638 -0.041743969 -10.006882 0 1117000 -10.006882 -10.006882 -0.0024527897 0.00021103447 -0.022254602 0.014685198 -10.006882 0 1117100 -10.006882 -10.006882 -0.0022754496 0.015841466 -0.0014082855 -0.021259529 -10.006882 0 1117200 -10.006882 -10.006882 0.004725207 0.0094354218 -0.001165087 0.0059052861 -10.006882 0 1117300 -10.006882 -10.006882 -0.0030988679 -0.002158648 -0.0043481494 -0.0027898064 -10.006882 0 1117370 -10.006882 -10.006882 -8.5382314e-06 -3.5842182e-05 -6.1674489e-05 7.1901976e-05 -10.006882 0 Loop time of 5.83146 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0067064341 -10.0068824899 -10.0068824899 Force two-norm initial, final = 0.0507805 5.60347e-07 Force max component initial, final = 0.0477634 1.88581e-07 Final line search alpha, max atom move = 0.5 9.42907e-08 Iterations, force evaluations = 751 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6388 | 5.6388 | 5.6388 | 0.0 | 96.70 Neigh | 0.020246 | 0.020246 | 0.020246 | 0.0 | 0.35 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.73 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.02 Other | | 0.1286 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 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 : 1117370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117370 -10.010631 -10.010631 -7.2584685 4.1023625 -4.9498651 -20.927903 -10.010631 0 1117400 -10.010851 -10.010851 -1.806867 -1.1561362 -3.6615869 -0.60287791 -10.010851 0 1117500 -10.010865 -10.010865 0.017176708 0.26181359 -0.24660336 0.036319898 -10.010865 0 1117600 -10.010866 -10.010866 -0.00839118 -0.21766849 0.2100082 -0.017513252 -10.010866 0 1117700 -10.010867 -10.010867 0.048276338 0.11064598 -0.064053895 0.098236923 -10.010867 0 1117800 -10.010868 -10.010868 0.0025948292 0.0010686389 -0.0074631512 0.014179 -10.010868 0 1117900 -10.010868 -10.010868 -0.0012303427 0.017136929 0.03689145 -0.057719407 -10.010868 0 1118000 -10.010868 -10.010868 0.0011161145 0.0014346417 -0.0041958857 0.0061095875 -10.010868 0 1118100 -10.010868 -10.010868 -0.0013330594 -0.0012839656 -0.0008999597 -0.0018152529 -10.010868 0 1118200 -10.010868 -10.010868 -0.00024722029 -9.2333969e-05 -0.00010749975 -0.00054182715 -10.010868 0 1118300 -10.010868 -10.010868 -1.6180727e-08 1.9727259e-07 2.5447252e-07 -5.0028729e-07 -10.010868 0 1118366 -10.010868 -10.010868 1.0424347e-07 7.6051476e-08 1.7179508e-07 6.488386e-08 -10.010868 0 Loop time of 7.77789 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 = -10.010630784 -10.0108684668 -10.0108684668 Force two-norm initial, final = 0.0586554 5.21596e-10 Force max component initial, final = 0.0548732 4.50344e-10 Final line search alpha, max atom move = 1 4.50344e-10 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5362 | 7.5362 | 7.5362 | 0.0 | 96.89 Neigh | 0.013282 | 0.013282 | 0.013282 | 0.0 | 0.17 Comm | 0.055989 | 0.055989 | 0.055989 | 0.0 | 0.72 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.02 Other | | 0.171 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118366 -10.014883 -10.014883 -7.7886943 4.7313337 -5.815514 -22.281903 -10.014883 0 1118400 -10.015131 -10.015131 1.4798963 -0.42240926 3.4606396 1.4014585 -10.015131 0 1118500 -10.015155 -10.015155 -0.11808974 -0.64422574 0.4553749 -0.16541838 -10.015155 0 1118600 -10.015156 -10.015156 -0.15679451 -0.20340373 -0.17291242 -0.094067367 -10.015156 0 1118700 -10.015156 -10.015156 -0.00023525093 0.00010314383 -0.0016844548 0.00087555818 -10.015156 0 1118800 -10.015156 -10.015156 0.00043976179 -0.00038630558 -0.00035675083 0.0020623418 -10.015156 0 1118900 -10.015156 -10.015156 0.00023660768 0.00052187271 0.00059860084 -0.00041065049 -10.015156 0 1119000 -10.015156 -10.015156 -6.0079874e-05 -8.2351272e-05 -0.00012413054 2.6242193e-05 -10.015156 0 1119100 -10.015156 -10.015156 -2.0616669e-06 3.2874217e-06 1.5289603e-06 -1.1001383e-05 -10.015156 0 1119200 -10.015156 -10.015156 1.8211969e-05 1.1104953e-05 2.6215681e-05 1.7315273e-05 -10.015156 0 1119300 -10.015156 -10.015156 -1.1778596e-06 -5.493201e-06 2.5637267e-06 -6.0410454e-07 -10.015156 0 1119400 -10.015156 -10.015156 -1.6888298e-07 1.3834797e-07 -1.5254604e-07 -4.9245088e-07 -10.015156 0 1119444 -10.015156 -10.015156 -5.3630663e-09 -3.2271437e-09 -3.7461399e-09 -9.1159154e-09 -10.015156 0 Loop time of 8.31474 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 = -10.0148830861 -10.0151557466 -10.0151557466 Force two-norm initial, final = 0.0629535 1.02438e-10 Force max component initial, final = 0.0584065 2.38964e-11 Final line search alpha, max atom move = 1 2.38964e-11 Iterations, force evaluations = 1078 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0456 | 8.0456 | 8.0456 | 0.0 | 96.76 Neigh | 0.023567 | 0.023567 | 0.023567 | 0.0 | 0.28 Comm | 0.060688 | 0.060688 | 0.060688 | 0.0 | 0.73 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.02 Other | | 0.1833 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 23 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 : 1119444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119444 -10.019012 -10.019012 -7.4561444 5.4974388 -6.4780819 -21.38779 -10.019012 0 1119500 -10.019247 -10.019247 -1.3851991 -1.1391302 -1.1441593 -1.8723079 -10.019247 0 1119600 -10.01926 -10.01926 -0.15475755 -0.47928309 -0.056988601 0.071999048 -10.01926 0 1119700 -10.019262 -10.019262 -0.10135302 -0.23662437 -0.020520203 -0.046914494 -10.019262 0 1119800 -10.019263 -10.019263 -0.021142014 0.15242094 -0.14224431 -0.073602673 -10.019263 0 1119900 -10.019263 -10.019263 0.00057329712 -0.00052387203 0.0014548586 0.00078890483 -10.019263 0 1120000 -10.019263 -10.019263 2.6218591e-05 -0.00016233933 0.00031107649 -7.0081391e-05 -10.019263 0 1120100 -10.019263 -10.019263 2.2229441e-08 2.9413459e-07 8.647364e-07 -1.0921827e-06 -10.019263 0 1120150 -10.019263 -10.019263 -8.0564464e-10 -1.3686618e-09 1.9132811e-09 -2.9615533e-09 -10.019263 0 Loop time of 5.48583 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 = -10.0190118934 -10.0192627013 -10.0192627013 Force two-norm initial, final = 0.0615532 2.44394e-10 Force max component initial, final = 0.0560456 4.30293e-11 Final line search alpha, max atom move = 0.5 2.15147e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3059 | 5.3059 | 5.3059 | 0.0 | 96.72 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.33 Comm | 0.040137 | 0.040137 | 0.040137 | 0.0 | 0.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.1204 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120150 -10.0223 -10.0223 -5.6619384 6.1891317 -6.7231675 -16.451779 -10.0223 0 1120200 -10.022449 -10.022449 -0.29710495 0.05179481 -0.38557808 -0.55753159 -10.022449 0 1120300 -10.022454 -10.022454 -0.0065313908 -0.024966263 0.066452926 -0.061080835 -10.022454 0 1120400 -10.022454 -10.022454 -0.028264267 -0.12283224 0.02428009 0.013759348 -10.022454 0 1120500 -10.022454 -10.022454 -0.0013006042 0.010220886 0.0054514926 -0.019574191 -10.022454 0 1120600 -10.022454 -10.022454 0.00087776647 -0.0021983978 0.0025015024 0.0023301949 -10.022454 0 1120700 -10.022454 -10.022454 -0.00017632665 -0.00020105738 -0.00016724894 -0.00016067365 -10.022454 0 1120790 -10.022454 -10.022454 -1.8828618e-07 -1.2395697e-06 1.8902706e-06 -1.2155595e-06 -10.022454 0 Loop time of 4.92143 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0222998741 -10.0224538379 -10.0224538379 Force two-norm initial, final = 0.0502509 9.34135e-09 Force max component initial, final = 0.0430988 4.95162e-09 Final line search alpha, max atom move = 1 4.95162e-09 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7664 | 4.7664 | 4.7664 | 0.0 | 96.85 Neigh | 0.010023 | 0.010023 | 0.010023 | 0.0 | 0.20 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 0.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.02 Other | | 0.1085 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1120790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120790 -10.02382 -10.02382 -2.6294898 6.4541053 -6.5123477 -7.8302271 -10.02382 0 1120800 -10.023844 -10.023844 -0.36534343 -2.3634718 0.047085135 1.2203564 -10.023844 0 1120900 -10.023855 -10.023855 -0.0023220972 -0.0060191844 0.028885417 -0.029832524 -10.023855 0 1121000 -10.023855 -10.023855 -0.0027448099 -0.011073185 -0.0047659472 0.0076047022 -10.023855 0 1121100 -10.023855 -10.023855 -0.00036426646 0.00071864983 -0.00012323798 -0.0016882112 -10.023855 0 1121167 -10.023855 -10.023855 -5.5273321e-07 6.4330791e-07 -3.3411119e-06 1.0396044e-06 -10.023855 0 Loop time of 2.85748 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0238198077 -10.0238546297 -10.0238546297 Force two-norm initial, final = 0.0318967 4.46863e-07 Force max component initial, final = 0.0205086 8.66842e-08 Final line search alpha, max atom move = 0.5 4.33421e-08 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.767 | 2.767 | 2.767 | 0.0 | 96.84 Neigh | 0.005991 | 0.005991 | 0.005991 | 0.0 | 0.21 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.73 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.02 Other | | 0.06312 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1121167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121167 -10.022731 -10.022731 2.1977294 6.5318902 -5.5811633 5.6424613 -10.022731 0 1121200 -10.022749 -10.022749 -0.019849054 0.0050923361 -0.01701803 -0.047621468 -10.022749 0 1121300 -10.022749 -10.022749 -0.06488366 -0.078776217 -0.082962787 -0.032911977 -10.022749 0 1121400 -10.022749 -10.022749 0.00011571225 0.0024471808 0.0023275817 -0.0044276257 -10.022749 0 1121500 -10.022749 -10.022749 0.00040226459 -1.0606783e-05 1.4999691e-05 0.0012024008 -10.022749 0 1121522 -10.022749 -10.022749 -1.7686069e-06 5.5574606e-05 -5.8498851e-05 -2.3815754e-06 -10.022749 0 Loop time of 2.74556 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 = -10.0227306998 -10.0227493639 -10.0227493639 Force two-norm initial, final = 0.0271282 6.76582e-07 Force max component initial, final = 0.0171064 1.72326e-07 Final line search alpha, max atom move = 0.5 8.6163e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6632 | 2.6632 | 2.6632 | 0.0 | 97.00 Neigh | 0.0023167 | 0.0023167 | 0.0023167 | 0.0 | 0.08 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 0.71 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.02 Other | | 0.05991 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1121522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121522 -10.018792 -10.018792 7.6052427 5.9864063 -4.0834606 20.912782 -10.018792 0 1121600 -10.019 -10.019 0.15291915 -0.042504977 -0.079010495 0.58027292 -10.019 0 1121700 -10.019006 -10.019006 0.1257347 0.097312365 0.018906024 0.26098571 -10.019006 0 1121800 -10.019007 -10.019007 -0.16052174 0.021305627 -0.33899273 -0.16387813 -10.019007 0 1121900 -10.019008 -10.019008 -0.0019603402 -0.21485565 -0.04995072 0.25892535 -10.019008 0 1122000 -10.019008 -10.019008 0.0012509054 0.0014010513 0.0014806444 0.00087102043 -10.019008 0 1122100 -10.019008 -10.019008 -0.00024015784 -0.00022312826 0.00075564674 -0.001252992 -10.019008 0 1122200 -10.019008 -10.019008 -0.00045872718 -0.00050584396 -0.0005867196 -0.00028361799 -10.019008 0 1122229 -10.019008 -10.019008 5.6186213e-05 5.6677981e-05 5.7192855e-05 5.4687803e-05 -10.019008 0 Loop time of 5.45229 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0187919426 -10.0190079043 -10.0190079043 Force two-norm initial, final = 0.059274 2.88194e-07 Force max component initial, final = 0.0547728 1.49847e-07 Final line search alpha, max atom move = 0.5 7.49235e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2772 | 5.2772 | 5.2772 | 0.0 | 96.79 Neigh | 0.016525 | 0.016525 | 0.016525 | 0.0 | 0.30 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.1183 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1122229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122229 -10.012646 -10.012646 11.994498 4.3592836 -2.5338997 34.158111 -10.012646 0 1122300 -10.013188 -10.013188 -0.58523476 0.91202758 -2.4533472 -0.21438471 -10.013188 0 1122400 -10.013191 -10.013191 -0.0107089 0.014951611 -0.010842178 -0.036236133 -10.013191 0 1122500 -10.013191 -10.013191 -0.0041026308 -0.018848661 -0.0017842816 0.0083250501 -10.013191 0 1122576 -10.013191 -10.013191 -0.00033290748 -0.00063192246 0.00057091767 -0.00093771767 -10.013191 0 Loop time of 2.76053 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0126458388 -10.0131912168 -10.0131912168 Force two-norm initial, final = 0.0926799 4.21559e-06 Force max component initial, final = 0.0894867 2.45639e-06 Final line search alpha, max atom move = 1 2.45639e-06 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6563 | 2.6563 | 2.6563 | 0.0 | 96.22 Neigh | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.81 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.02 Other | | 0.06051 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 1122576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122576 -10.005378 -10.005378 14.864617 2.6839561 -1.1296767 43.039571 -10.005378 0 1122600 -10.006107 -10.006107 0.0156244 -0.17243956 -0.23300673 0.45231949 -10.006107 0 1122700 -10.006201 -10.006201 0.013652586 0.50704296 -0.76791003 0.30182483 -10.006201 0 1122800 -10.006202 -10.006202 -0.025869277 0.034144633 -0.060185975 -0.051566488 -10.006202 0 1122900 -10.006203 -10.006203 0.059010269 0.10171951 -0.0012939869 0.076605283 -10.006203 0 1123000 -10.006203 -10.006203 0.011552884 -0.0014799323 0.017847621 0.018290963 -10.006203 0 1123100 -10.006203 -10.006203 -0.013619684 -0.027528033 0.0051139966 -0.018445017 -10.006203 0 1123200 -10.006203 -10.006203 0.0078330076 -0.0062822299 0.01362563 0.016155623 -10.006203 0 1123300 -10.006203 -10.006203 1.4113398e-05 -0.00015191123 0.00021034537 -1.609395e-05 -10.006203 0 1123400 -10.006203 -10.006203 6.8263369e-05 -0.00062957596 8.3403519e-05 0.00075096255 -10.006203 0 1123500 -10.006203 -10.006203 -0.00041409294 -0.00067773093 -0.0002488315 -0.00031571638 -10.006203 0 1123502 -10.006203 -10.006203 0.00012705453 0.00018104282 8.8491479e-05 0.00011162928 -10.006203 0 Loop time of 7.22925 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.00537802 -10.0062026823 -10.0062026823 Force two-norm initial, final = 0.11581 6.15925e-07 Force max component initial, final = 0.112799 4.7477e-07 Final line search alpha, max atom move = 1 4.7477e-07 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9725 | 6.9725 | 6.9725 | 0.0 | 96.45 Neigh | 0.042652 | 0.042652 | 0.042652 | 0.0 | 0.59 Comm | 0.053811 | 0.053811 | 0.053811 | 0.0 | 0.74 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.02 Other | | 0.1589 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1123502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123502 -9.9979601 -9.9979601 15.761616 0.84557599 -0.22420474 46.663476 -9.9979601 0 1123600 -9.9988853 -9.9988853 -0.55351026 0.49183345 -0.57858119 -1.573783 -9.9988853 0 1123700 -9.9988955 -9.9988955 0.19732716 0.13841087 0.50695856 -0.053387937 -9.9988955 0 1123800 -9.9988972 -9.9988972 0.12823598 0.40320966 -0.076607459 0.058105732 -9.9988972 0 1123900 -9.9988976 -9.9988976 -0.026122084 -0.024928864 -0.03181383 -0.021623559 -9.9988976 0 1124000 -9.9988976 -9.9988976 0.001391586 0.0059474705 -0.0007932839 -0.00097942851 -9.9988976 0 1124100 -9.9988976 -9.9988976 4.6140322e-06 6.2230547e-06 -7.2232232e-06 1.4842265e-05 -9.9988976 0 1124114 -9.9988976 -9.9988976 9.4543266e-06 8.6495382e-06 3.9724239e-05 -2.0010797e-05 -9.9988976 0 Loop time of 4.6994 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 = energy tolerance Energy initial, next-to-last, final = -9.99796014212 -9.99889763433 -9.99889763433 Force two-norm initial, final = 0.125289 1.19578e-07 Force max component initial, final = 0.122359 1.04216e-07 Final line search alpha, max atom move = 1 1.04216e-07 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5245 | 4.5245 | 4.5245 | 0.0 | 96.28 Neigh | 0.035595 | 0.035595 | 0.035595 | 0.0 | 0.76 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.76 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.02 Other | | 0.1027 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1124114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124114 -9.9909669 -9.9909669 15.146315 -0.85036418 0.2693585 46.019951 -9.9909669 0 1124200 -9.9918591 -9.9918591 -0.12993673 -0.22603042 -0.06069437 -0.1030854 -9.9918591 0 1124300 -9.9918655 -9.9918655 0.043773731 -0.029625619 0.066005096 0.094941717 -9.9918655 0 1124400 -9.9918657 -9.9918657 0.038903538 0.045138106 -0.00049337729 0.072065886 -9.9918657 0 1124500 -9.9918657 -9.9918657 0.00067617202 -0.0046532336 -0.0015001896 0.0081819393 -9.9918657 0 1124600 -9.9918657 -9.9918657 0.00030978043 0.00015591328 0.00043758979 0.00033583821 -9.9918657 0 1124700 -9.9918657 -9.9918657 1.3585338e-05 2.551636e-05 -1.5539492e-05 3.0779146e-05 -9.9918657 0 1124800 -9.9918657 -9.9918657 2.4741253e-06 6.2717047e-06 6.3481447e-06 -5.1974734e-06 -9.9918657 0 1124820 -9.9918657 -9.9918657 -5.9039721e-09 4.0996274e-09 -1.9332574e-08 -2.4789696e-09 -9.9918657 0 Loop time of 5.51595 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 = -9.9909668527 -9.99186572445 -9.99186572445 Force two-norm initial, final = 0.123562 3.43246e-09 Force max component initial, final = 0.120739 7.13367e-10 Final line search alpha, max atom move = 0.5 3.56683e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3252 | 5.3252 | 5.3252 | 0.0 | 96.54 Neigh | 0.027552 | 0.027552 | 0.027552 | 0.0 | 0.50 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.74 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1124820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124820 -9.9846789 -9.9846789 14.021998 -1.4657044 0.47863626 43.053062 -9.9846789 0 1124900 -9.9854503 -9.9854503 -2.727873 -0.63316542 -5.2996692 -2.2507843 -9.9854503 0 1125000 -9.9854544 -9.9854544 0.0099583511 -0.002491801 0.015086216 0.017280638 -9.9854544 0 1125100 -9.9854546 -9.9854546 0.060133794 0.10254522 -0.0043727986 0.082228964 -9.9854546 0 1125200 -9.9854546 -9.9854546 -0.0011853562 -0.001314636 -0.0012112489 -0.0010301837 -9.9854546 0 1125300 -9.9854546 -9.9854546 0.0010945477 0.002384482 0.0022302814 -0.0013311204 -9.9854546 0 1125400 -9.9854546 -9.9854546 1.6922502e-06 -5.3793879e-06 -8.1877957e-06 1.8643934e-05 -9.9854546 0 1125500 -9.9854546 -9.9854546 -1.2198501e-07 -8.1659484e-08 -4.6591273e-08 -2.3770429e-07 -9.9854546 0 1125507 -9.9854546 -9.9854546 -4.8369717e-08 -2.5174733e-08 -2.9176691e-08 -9.0757725e-08 -9.9854546 0 Loop time of 5.31016 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98467893044 -9.98545458934 -9.98545458934 Force two-norm initial, final = 0.11562 3.48498e-10 Force max component initial, final = 0.113018 2.38239e-10 Final line search alpha, max atom move = 1 2.38239e-10 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1226 | 5.1226 | 5.1226 | 0.0 | 96.47 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 0.56 Comm | 0.039703 | 0.039703 | 0.039703 | 0.0 | 0.75 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.01 Other | | 0.1171 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1125507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125507 -9.9871804 -9.9871804 -3.5438801 -0.89420236 0.95618442 -10.693622 -9.9871804 0 1125600 -9.9872338 -9.9872338 0.075054229 0.21662824 -0.27567151 0.28420596 -9.9872338 0 1125700 -9.9872361 -9.9872361 -0.24763554 -0.20816493 -0.46462165 -0.070120051 -9.9872361 0 1125800 -9.9872365 -9.9872365 -0.048865176 0.031666793 -0.11080704 -0.067455285 -9.9872365 0 1125900 -9.9872366 -9.9872366 0.017801963 0.020598093 -0.016447155 0.049254949 -9.9872366 0 1126000 -9.9872367 -9.9872367 -0.00077390157 -0.015648112 0.0026540337 0.010672374 -9.9872367 0 1126100 -9.9872367 -9.9872367 9.4427767e-05 0.00011737539 -0.00060131206 0.00076721997 -9.9872367 0 1126172 -9.9872367 -9.9872367 -0.00025416876 -0.00086397957 8.9770912e-05 1.1702366e-05 -9.9872367 0 Loop time of 5.09714 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98718042022 -9.98723666174 -9.98723666174 Force two-norm initial, final = 0.0288966 2.3798e-06 Force max component initial, final = 0.0280867 2.26891e-06 Final line search alpha, max atom move = 1 2.26891e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9402 | 4.9402 | 4.9402 | 0.0 | 96.92 Neigh | 0.0067034 | 0.0067034 | 0.0067034 | 0.0 | 0.13 Comm | 0.036896 | 0.036896 | 0.036896 | 0.0 | 0.72 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1126172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126172 -9.9810008 -9.9810008 12.405249 -1.957585 0.98074502 38.192586 -9.9810008 0 1126200 -9.9815513 -9.9815513 0.039066754 0.049171218 0.33600871 -0.26797966 -9.9815513 0 1126300 -9.9816122 -9.9816122 -0.11183721 0.049586458 -0.050065025 -0.33503306 -9.9816122 0 1126400 -9.9816124 -9.9816124 0.0012323879 -0.011685904 -0.0091198092 0.024502877 -9.9816124 0 1126500 -9.9816124 -9.9816124 -0.0051199919 0.0012208297 0.00019246712 -0.016773272 -9.9816124 0 1126600 -9.9816124 -9.9816124 0.00038574552 -0.0013160036 0.0017235102 0.00074972997 -9.9816124 0 1126700 -9.9816124 -9.9816124 -0.003092867 -0.0040733535 -0.0010819178 -0.0041233298 -9.9816124 0 1126800 -9.9816124 -9.9816124 0.00069940012 0.0011966437 1.9547484e-05 0.00088200918 -9.9816124 0 1126881 -9.9816124 -9.9816124 6.8026313e-07 -4.5021681e-06 -1.5312098e-08 6.5582696e-06 -9.9816124 0 Loop time of 5.4537 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9810008146 -9.98161239511 -9.98161239511 Force two-norm initial, final = 0.102654 2.53962e-07 Force max component initial, final = 0.100297 7.24129e-08 Final line search alpha, max atom move = 0.5 3.62064e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2687 | 5.2687 | 5.2687 | 0.0 | 96.61 Neigh | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.43 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.1202 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 21 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 : 1126881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126881 -9.9763264 -9.9763264 10.557051 -2.2371789 0.81591005 33.092421 -9.9763264 0 1126900 -9.9767204 -9.9767204 -0.66231022 -2.2804137 1.4501483 -1.1566653 -9.9767204 0 1127000 -9.9767846 -9.9767846 -0.098884236 -0.025936484 -0.25816549 -0.012550733 -9.9767846 0 1127100 -9.9767857 -9.9767857 -0.16490124 -0.30091307 -0.20242896 0.0086383157 -9.9767857 0 1127200 -9.9767867 -9.9767867 0.0065589623 -0.07365458 0.025168749 0.068162717 -9.9767867 0 1127300 -9.9767878 -9.9767878 0.010069112 0.060238662 -0.009219455 -0.020811872 -9.9767878 0 1127400 -9.9767879 -9.9767879 -0.018171586 0.0066662757 0.007572108 -0.068753142 -9.9767879 0 1127500 -9.9767879 -9.9767879 -0.001237145 -0.0020532884 -0.00010182105 -0.0015563256 -9.9767879 0 1127600 -9.9767879 -9.9767879 0.007504101 0.0080617843 0.0084755871 0.0059749317 -9.9767879 0 1127700 -9.9767879 -9.9767879 -6.3178499e-05 -8.93195e-05 -5.7562571e-05 -4.2653426e-05 -9.9767879 0 1127800 -9.9767879 -9.9767879 8.2685953e-09 2.1018401e-08 3.594945e-08 -3.2162065e-08 -9.9767879 0 1127805 -9.9767879 -9.9767879 -2.5749324e-08 -4.981843e-08 -6.7290061e-08 3.9860519e-08 -9.9767879 0 Loop time of 7.00006 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 = -9.97632644043 -9.97678787428 -9.97678787428 Force two-norm initial, final = 0.0890256 3.92209e-10 Force max component initial, final = 0.0869457 1.76863e-10 Final line search alpha, max atom move = 1 1.76863e-10 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7753 | 6.7753 | 6.7753 | 0.0 | 96.79 Neigh | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.26 Comm | 0.051028 | 0.051028 | 0.051028 | 0.0 | 0.73 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.02 Other | | 0.1541 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1127805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127805 -9.9724557 -9.9724557 8.7139129 -2.2796929 0.77531077 27.646121 -9.9724557 0 1127900 -9.9727802 -9.9727802 -0.097093782 -0.16636698 0.018843943 -0.14375831 -9.9727802 0 1128000 -9.9727809 -9.9727809 -0.028582291 0.12122773 -0.09984305 -0.10713155 -9.9727809 0 1128100 -9.972781 -9.972781 -0.024936857 -0.021645457 -0.063159035 0.0099939207 -9.972781 0 1128200 -9.972781 -9.972781 -9.2222277e-05 -0.00038701376 -0.00019148604 0.00030183296 -9.972781 0 1128300 -9.972781 -9.972781 7.9755441e-07 3.6462511e-06 2.84589e-06 -4.0994779e-06 -9.972781 0 1128400 -9.972781 -9.972781 1.1548768e-07 3.0156121e-07 -6.0807541e-07 6.5297722e-07 -9.972781 0 1128500 -9.972781 -9.972781 -6.7673089e-09 -1.1115139e-08 1.5294739e-08 -2.4481527e-08 -9.972781 0 1128524 -9.972781 -9.972781 1.3067393e-10 6.9860026e-10 9.913969e-11 -4.0571817e-10 -9.972781 0 Loop time of 5.59388 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97245567944 -9.97278101801 -9.97278101801 Force two-norm initial, final = 0.0744615 1.22753e-11 Force max component initial, final = 0.0726675 2.39409e-12 Final line search alpha, max atom move = 0.5 1.19705e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.419 | 5.419 | 5.419 | 0.0 | 96.87 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 0.18 Comm | 0.040645 | 0.040645 | 0.040645 | 0.0 | 0.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01 Other | | 0.1231 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128524 -9.9693656 -9.9693656 6.9596162 -1.8739407 0.57442763 22.178362 -9.9693656 0 1128600 -9.9695737 -9.9695737 -0.0055665673 -0.98258878 -0.030941454 0.99683054 -9.9695737 0 1128700 -9.9695764 -9.9695764 -0.24009003 -0.20383725 -0.053026997 -0.46340586 -9.9695764 0 1128800 -9.9695769 -9.9695769 0.06341003 0.066613928 0.18541522 -0.06179906 -9.9695769 0 1128900 -9.9695776 -9.9695776 0.033183876 0.059288022 0.023958977 0.01630463 -9.9695776 0 1129000 -9.9695776 -9.9695776 0.014057443 0.0014707866 0.022089053 0.018612491 -9.9695776 0 1129100 -9.9695776 -9.9695776 0.005302755 0.016968574 -0.0048090698 0.003748761 -9.9695776 0 1129200 -9.9695776 -9.9695776 0.00013946274 -0.0036430527 0.0041542251 -9.2784216e-05 -9.9695776 0 1129300 -9.9695776 -9.9695776 0.0056903994 0.0034218719 0.011001242 0.0026480842 -9.9695776 0 1129400 -9.9695776 -9.9695776 -0.0001494568 -0.00028437485 0.00014063252 -0.00030462807 -9.9695776 0 1129500 -9.9695776 -9.9695776 -3.9811748e-05 -0.0001956115 0.00017459127 -9.8415013e-05 -9.9695776 0 1129581 -9.9695776 -9.9695776 -1.1110569e-08 -1.6956969e-07 8.5574251e-08 5.0663733e-08 -9.9695776 0 Loop time of 8.0897 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 = -9.96936555109 -9.96957761079 -9.96957761079 Force two-norm initial, final = 0.0597417 1.85468e-08 Force max component initial, final = 0.0583169 3.7662e-09 Final line search alpha, max atom move = 0.5 1.8831e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8384 | 7.8384 | 7.8384 | 0.0 | 96.89 Neigh | 0.012114 | 0.012114 | 0.012114 | 0.0 | 0.15 Comm | 0.058772 | 0.058772 | 0.058772 | 0.0 | 0.73 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.1789 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1129581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129581 -9.9670309 -9.9670309 5.1006908 -1.7184528 0.39604302 16.624482 -9.9670309 0 1129600 -9.9671344 -9.9671344 -1.1201089 -3.6407673 -0.04152307 0.3219635 -9.9671344 0 1129700 -9.9671521 -9.9671521 0.017322791 -0.17335542 0.16197908 0.063344714 -9.9671521 0 1129800 -9.9671526 -9.9671526 -0.061584223 -0.021453676 -0.093185176 -0.070113816 -9.9671526 0 1129900 -9.9671528 -9.9671528 -0.06265264 -0.1110449 -0.018158111 -0.058754906 -9.9671528 0 1130000 -9.9671529 -9.9671529 -0.00096032005 -0.0022356207 -0.0018182197 0.0011728802 -9.9671529 0 1130100 -9.9671529 -9.9671529 -1.5219005e-05 -7.4315224e-06 -5.7342474e-05 1.9116981e-05 -9.9671529 0 1130200 -9.9671529 -9.9671529 -2.7528617e-07 -4.7111812e-07 -6.8347955e-07 3.2873916e-07 -9.9671529 0 1130278 -9.9671529 -9.9671529 -1.9489266e-09 -3.6837715e-09 -4.0899153e-09 1.9269072e-09 -9.9671529 0 Loop time of 5.39139 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96703094639 -9.96715292798 -9.96715292798 Force two-norm initial, final = 0.0448698 2.51636e-11 Force max component initial, final = 0.0437266 1.07597e-11 Final line search alpha, max atom move = 1 1.07597e-11 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2195 | 5.2195 | 5.2195 | 0.0 | 96.81 Neigh | 0.012838 | 0.012838 | 0.012838 | 0.0 | 0.24 Comm | 0.039278 | 0.039278 | 0.039278 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.1188 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1130278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130278 -9.9654194 -9.9654194 3.5749282 -1.1901823 0.34252964 11.572437 -9.9654194 0 1130300 -9.9654727 -9.9654727 -0.0033672916 0.023468539 0.093157598 -0.12672801 -9.9654727 0 1130400 -9.9654784 -9.9654784 -0.089841004 -0.14559017 -0.029309183 -0.094623659 -9.9654784 0 1130500 -9.9654787 -9.9654787 -0.0024503478 -0.0065256696 0.027841927 -0.028667301 -9.9654787 0 1130600 -9.9654788 -9.9654788 0.014034381 0.027352909 -0.0041720443 0.018922278 -9.9654788 0 1130700 -9.9654788 -9.9654788 0.00027492078 0.0042933189 -0.0016642126 -0.001804344 -9.9654788 0 1130800 -9.9654788 -9.9654788 0.0004878915 0.00024390266 0.00027125333 0.00094851853 -9.9654788 0 1130825 -9.9654788 -9.9654788 0.00070129374 0.00037022146 0.0012722685 0.00046139126 -9.9654788 0 Loop time of 4.22988 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96541938884 -9.96547884335 -9.96547884335 Force two-norm initial, final = 0.0312243 3.71677e-06 Force max component initial, final = 0.0304454 3.34766e-06 Final line search alpha, max atom move = 1 3.34766e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0987 | 4.0987 | 4.0987 | 0.0 | 96.90 Neigh | 0.0067329 | 0.0067329 | 0.0067329 | 0.0 | 0.16 Comm | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.72 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.02 Other | | 0.0932 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1130825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130825 -9.9645225 -9.9645225 2.0109614 -0.63673556 0.19776042 6.4718593 -9.9645225 0 1130900 -9.9645412 -9.9645412 -0.047894605 0.040375631 -0.034604036 -0.14945541 -9.9645412 0 1131000 -9.9645413 -9.9645413 0.05857647 0.063661669 0.059786126 0.052281616 -9.9645413 0 1131100 -9.9645413 -9.9645413 0.0033731885 -0.023030435 -0.0021762838 0.035326285 -9.9645413 0 1131200 -9.9645413 -9.9645413 0.0098501468 0.029880372 -0.040974203 0.040644271 -9.9645413 0 1131300 -9.9645413 -9.9645413 0.0004862624 0.00022358844 0.00065265955 0.00058253922 -9.9645413 0 1131347 -9.9645413 -9.9645413 -7.0274828e-05 0.00057198225 -9.648305e-05 -0.00068632369 -9.9645413 0 Loop time of 4.04492 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 = -9.96452250243 -9.9645413479 -9.9645413479 Force two-norm initial, final = 0.0174569 2.36941e-06 Force max component initial, final = 0.0170294 1.80592e-06 Final line search alpha, max atom move = 1 1.80592e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9205 | 3.9205 | 3.9205 | 0.0 | 96.92 Neigh | 0.0058153 | 0.0058153 | 0.0058153 | 0.0 | 0.14 Comm | 0.028972 | 0.028972 | 0.028972 | 0.0 | 0.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.02 Other | | 0.08892 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1131347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131347 -9.9643179 -9.9643179 0.50924115 -0.061882626 0.0086099571 1.5809961 -9.9643179 0 1131400 -9.964319 -9.964319 0.0014724966 -0.058867088 0.022332444 0.040952134 -9.964319 0 1131500 -9.964319 -9.964319 -0.00071676383 -0.0015453615 -0.0012019125 0.00059698259 -9.964319 0 1131600 -9.964319 -9.964319 0.0009559852 0.0007891517 0.0010394066 0.0010393973 -9.964319 0 1131700 -9.964319 -9.964319 -1.6420258e-06 -2.5010097e-05 2.9312183e-05 -9.2281638e-06 -9.964319 0 1131787 -9.964319 -9.964319 -1.0366823e-05 -2.4778081e-05 -1.8747231e-05 1.2424842e-05 -9.964319 0 Loop time of 3.3147 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96431786957 -9.96431898711 -9.96431898711 Force two-norm initial, final = 0.00424311 8.82009e-08 Force max component initial, final = 0.00416046 6.52061e-08 Final line search alpha, max atom move = 1 6.52061e-08 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2167 | 3.2167 | 3.2167 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 0.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.02 Other | | 0.07355 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131787 -9.964804 -9.964804 -1.0128754 0.32392244 -0.017340394 -3.3452082 -9.964804 0 1131800 -9.9648082 -9.9648082 1.1222761 0.3810955 1.0619416 1.9237913 -9.9648082 0 1131900 -9.964809 -9.964809 0.022741509 0.015200968 0.061840331 -0.0088167714 -9.964809 0 1132000 -9.964809 -9.964809 0.008137876 0.014480596 0.0062920407 0.0036409916 -9.964809 0 1132100 -9.964809 -9.964809 0.0059253808 -0.0056536214 0.016268839 0.0071609247 -9.964809 0 1132200 -9.964809 -9.964809 -0.0016852496 -0.00096851511 -0.0035027434 -0.00058449029 -9.964809 0 1132300 -9.964809 -9.964809 -8.0281832e-05 -4.9745588e-05 -3.8938772e-05 -0.00015216113 -9.964809 0 1132400 -9.964809 -9.964809 -5.362079e-06 -1.3360887e-05 -2.4888546e-06 -2.3649559e-07 -9.964809 0 1132493 -9.964809 -9.964809 -2.6618236e-08 1.7209644e-09 -1.7993644e-08 -6.358203e-08 -9.964809 0 Loop time of 5.39128 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 = -9.96480403893 -9.96480902138 -9.96480902138 Force two-norm initial, final = 0.00900767 2.60036e-09 Force max component initial, final = 0.00880326 5.85989e-10 Final line search alpha, max atom move = 0.5 2.92995e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2304 | 5.2304 | 5.2304 | 0.0 | 97.02 Neigh | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.04 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.72 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.1189 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1132493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132493 -9.9659912 -9.9659912 -2.4743223 0.74630623 -0.23973414 -7.9295389 -9.9659912 0 1132500 -9.9660113 -9.9660113 0.032450967 0.062716008 -0.51692543 0.55156232 -9.9660113 0 1132600 -9.9660205 -9.9660205 0.018722424 -0.017087241 -0.060689932 0.13394444 -9.9660205 0 1132700 -9.9660209 -9.9660209 0.0060514734 0.015598804 0.025157865 -0.022602248 -9.9660209 0 1132800 -9.966021 -9.966021 -0.010997036 -0.014476562 -0.022649973 0.0041354262 -9.966021 0 1132900 -9.966021 -9.966021 -9.347323e-05 -0.005276582 0.0052443098 -0.0002481475 -9.966021 0 1133000 -9.966021 -9.966021 1.1580764e-05 0.00062312972 0.00076649125 -0.0013548787 -9.966021 0 1133100 -9.966021 -9.966021 -2.8232703e-05 -0.0010705901 0.00037642918 0.00060946279 -9.966021 0 1133146 -9.966021 -9.966021 0.00033604179 0.00027469257 3.5208461e-05 0.00069822436 -9.966021 0 Loop time of 4.90605 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96599116745 -9.96602096771 -9.96602096771 Force two-norm initial, final = 0.021379 2.79083e-06 Force max component initial, final = 0.0208664 1.83736e-06 Final line search alpha, max atom move = 1 1.83736e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7544 | 4.7544 | 4.7544 | 0.0 | 96.91 Neigh | 0.0068779 | 0.0068779 | 0.0068779 | 0.0 | 0.14 Comm | 0.035447 | 0.035447 | 0.035447 | 0.0 | 0.72 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1084 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1133146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133146 -9.9678882 -9.9678882 -3.9100887 1.1345995 -0.36537233 -12.499493 -9.9678882 0 1133200 -9.9679603 -9.9679603 0.17370806 -0.094374278 0.4504279 0.16507055 -9.9679603 0 1133300 -9.9679637 -9.9679637 0.02376166 0.021140245 -0.012367832 0.062512568 -9.9679637 0 1133400 -9.9679637 -9.9679637 0.01196166 -0.0030571839 0.011844359 0.027097806 -9.9679637 0 1133500 -9.9679637 -9.9679637 -2.4598395e-06 -2.4675529e-05 -2.5241749e-06 1.9820185e-05 -9.9679637 0 1133600 -9.9679637 -9.9679637 3.3768702e-05 3.5664457e-05 -3.8528618e-06 6.949451e-05 -9.9679637 0 1133690 -9.9679637 -9.9679637 1.1824196e-05 4.9852632e-06 1.6625394e-05 1.3861932e-05 -9.9679637 0 Loop time of 4.19003 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96788816932 -9.96796374038 -9.96796374038 Force two-norm initial, final = 0.0336896 7.03655e-08 Force max component initial, final = 0.0328882 4.37366e-08 Final line search alpha, max atom move = 1 4.37366e-08 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0547 | 4.0547 | 4.0547 | 0.0 | 96.77 Neigh | 0.011064 | 0.011064 | 0.011064 | 0.0 | 0.26 Comm | 0.030743 | 0.030743 | 0.030743 | 0.0 | 0.73 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.02 Other | | 0.09272 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1133690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133690 -9.9705186 -9.9705186 -5.365963 1.3814148 -0.49983718 -16.979467 -9.9705186 0 1133700 -9.9706325 -9.9706325 2.3498147 1.3752096 6.9795613 -1.3053267 -9.9706325 0 1133800 -9.9706607 -9.9706607 -0.01372781 0.077720589 -0.033068707 -0.085835311 -9.9706607 0 1133900 -9.970661 -9.970661 -0.066896751 0.022177425 -0.031001847 -0.19186583 -9.970661 0 1134000 -9.970661 -9.970661 -0.0067598639 -0.0043479227 0.0096350891 -0.025566758 -9.970661 0 1134100 -9.970661 -9.970661 2.3539895e-05 -0.00013397251 -0.0001114243 0.0003160165 -9.970661 0 1134200 -9.970661 -9.970661 -4.2781479e-05 -7.8398834e-05 -6.0829276e-05 1.0883672e-05 -9.970661 0 1134300 -9.970661 -9.970661 -5.1119182e-05 -4.5949522e-05 -6.5889829e-05 -4.1518194e-05 -9.970661 0 1134318 -9.970661 -9.970661 -2.7449262e-06 -1.852625e-06 2.5427644e-06 -8.9249179e-06 -9.970661 0 Loop time of 4.8152 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97051863652 -9.97066104002 -9.97066104002 Force two-norm initial, final = 0.0457292 2.71088e-08 Force max component initial, final = 0.0446673 2.34784e-08 Final line search alpha, max atom move = 1 2.34784e-08 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.666 | 4.666 | 4.666 | 0.0 | 96.90 Neigh | 0.006813 | 0.006813 | 0.006813 | 0.0 | 0.14 Comm | 0.035253 | 0.035253 | 0.035253 | 0.0 | 0.73 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.1062 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134318 -9.9739157 -9.9739157 -6.6841075 1.7824339 -0.63953744 -21.195219 -9.9739157 0 1134400 -9.9741394 -9.9741394 0.52876302 -0.14576994 0.87378054 0.85827846 -9.9741394 0 1134500 -9.9741439 -9.9741439 0.15187157 0.0020502743 0.30323147 0.15033296 -9.9741439 0 1134600 -9.9741443 -9.9741443 -0.041805117 -0.079245988 -0.013757624 -0.032411738 -9.9741443 0 1134700 -9.9741444 -9.9741444 0.016953188 0.0067772962 0.029951404 0.014130863 -9.9741444 0 1134800 -9.9741444 -9.9741444 -0.03185359 -0.036912088 -0.031199329 -0.027449352 -9.9741444 0 1134900 -9.9741444 -9.9741444 0.019371573 0.025594493 0.010365122 0.022155102 -9.9741444 0 1135000 -9.9741444 -9.9741444 -0.0042819017 -0.0025726885 -0.0062262641 -0.0040467524 -9.9741444 0 1135100 -9.9741444 -9.9741444 -0.00066438789 -0.0017318688 0.00051591118 -0.0007772061 -9.9741444 0 1135200 -9.9741444 -9.9741444 -0.0015916554 0.0002733013 -0.0011808294 -0.0038674381 -9.9741444 0 1135296 -9.9741444 -9.9741444 -0.00064284637 -0.00083982685 -0.0016623908 0.0005736785 -9.9741444 0 Loop time of 7.57093 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 = -9.97391571569 -9.97414439556 -9.97414439556 Force two-norm initial, final = 0.0571094 5.42872e-06 Force max component initial, final = 0.0557431 4.37079e-06 Final line search alpha, max atom move = 1 4.37079e-06 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3291 | 7.3291 | 7.3291 | 0.0 | 96.81 Neigh | 0.018617 | 0.018617 | 0.018617 | 0.0 | 0.25 Comm | 0.054996 | 0.054996 | 0.054996 | 0.0 | 0.73 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.02 Other | | 0.1667 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135296 -9.9781023 -9.9781023 -8.105491 1.820073 -0.62567925 -25.510867 -9.9781023 0 1135300 -9.978248 -9.978248 5.4742424 14.167072 24.297845 -22.04219 -9.978248 0 1135400 -9.9784344 -9.9784344 0.19345625 -0.026944142 0.49459275 0.11272014 -9.9784344 0 1135500 -9.9784376 -9.9784376 -0.19337664 -0.57609033 0.068212367 -0.072251955 -9.9784376 0 1135600 -9.9784381 -9.9784381 0.038294143 0.0082377715 0.068170026 0.038474631 -9.9784381 0 1135700 -9.9784382 -9.9784382 0.0026033664 -0.0074354239 0.0064710852 0.0087744379 -9.9784382 0 1135800 -9.9784382 -9.9784382 0.0026609683 -0.0038988446 -0.0021036355 0.013985385 -9.9784382 0 1135900 -9.9784382 -9.9784382 -2.63277e-05 1.6349738e-05 -4.6582588e-05 -4.8750251e-05 -9.9784382 0 1136000 -9.9784382 -9.9784382 3.4747393e-07 3.6339686e-05 2.6222328e-05 -6.1519592e-05 -9.9784382 0 1136022 -9.9784382 -9.9784382 -9.3814656e-08 -5.8638728e-07 -4.1921921e-07 7.2416252e-07 -9.9784382 0 Loop time of 5.53879 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97810228798 -9.97843824237 -9.97843824237 Force two-norm initial, final = 0.068646 1.5793e-08 Force max component initial, final = 0.0670714 2.57287e-09 Final line search alpha, max atom move = 0.5 1.28644e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3519 | 5.3519 | 5.3519 | 0.0 | 96.63 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.41 Comm | 0.041172 | 0.041172 | 0.041172 | 0.0 | 0.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.1219 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1136022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136022 -9.9830906 -9.9830906 -9.5021774 1.7388941 -0.79244527 -29.452981 -9.9830906 0 1136100 -9.9835333 -9.9835333 -0.81063599 -0.33642443 -0.32857259 -1.766911 -9.9835333 0 1136200 -9.9835451 -9.9835451 -0.24682044 0.35200256 -0.91233237 -0.18013152 -9.9835451 0 1136300 -9.983547 -9.983547 0.13129319 0.064430131 0.004302053 0.32514739 -9.983547 0 1136400 -9.9835478 -9.9835478 -0.11232273 -0.035754187 -0.029198441 -0.27201556 -9.9835478 0 1136500 -9.983548 -9.983548 -0.0002777611 0.031725701 0.0015972957 -0.03415628 -9.983548 0 1136600 -9.983548 -9.983548 0.026928508 0.040612267 0.082667021 -0.042493763 -9.983548 0 1136700 -9.983548 -9.983548 0.019675816 0.021664393 0.029457583 0.0079054704 -9.983548 0 1136800 -9.983548 -9.983548 -0.0011202915 -0.00065388438 -0.0023848165 -0.0003221736 -9.983548 0 1136900 -9.983548 -9.983548 0.00074637928 0.0010477392 0.00072455312 0.00046684549 -9.983548 0 1137000 -9.983548 -9.983548 -7.7254895e-06 -1.0891748e-05 -4.9229451e-06 -7.3617753e-06 -9.983548 0 1137100 -9.983548 -9.983548 -2.4929706e-07 1.2967738e-07 8.0890812e-08 -9.5845938e-07 -9.983548 0 1137200 -9.983548 -9.983548 9.9155473e-10 1.44083e-09 1.3311974e-09 2.0263684e-10 -9.983548 0 1137206 -9.983548 -9.983548 1.4103594e-09 1.9761243e-09 9.0951288e-10 1.345441e-09 -9.983548 0 Loop time of 9.1413 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98309061288 -9.9835480105 -9.9835480105 Force two-norm initial, final = 0.0791947 7.31486e-12 Force max component initial, final = 0.0774055 5.19079e-12 Final line search alpha, max atom move = 1 5.19079e-12 Iterations, force evaluations = 1184 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8429 | 8.8429 | 8.8429 | 0.0 | 96.74 Neigh | 0.029713 | 0.029713 | 0.029713 | 0.0 | 0.33 Comm | 0.066271 | 0.066271 | 0.066271 | 0.0 | 0.72 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.02 Other | | 0.2007 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137206 -9.9888576 -9.9888576 -10.779195 1.4014197 -0.88008255 -32.858923 -9.9888576 0 1137300 -9.9894341 -9.9894341 -0.74520555 0.0040362468 -1.5150769 -0.72457596 -9.9894341 0 1137400 -9.98944 -9.98944 -0.0094316874 -0.11152562 0.093375921 -0.01014536 -9.98944 0 1137500 -9.9894402 -9.9894402 0.063979924 0.10526308 0.061556771 0.025119919 -9.9894402 0 1137600 -9.9894402 -9.9894402 -0.041113664 -0.021395858 -0.069588233 -0.032356901 -9.9894402 0 1137700 -9.9894402 -9.9894402 0.0046143249 0.0063190786 0.0024102537 0.0051136424 -9.9894402 0 1137800 -9.9894402 -9.9894402 -0.0017608312 -0.0014646035 -0.001329852 -0.0024880381 -9.9894402 0 1137900 -9.9894402 -9.9894402 0.0009368525 4.3410924e-05 0.0012314468 0.0015356998 -9.9894402 0 1138000 -9.9894402 -9.9894402 -2.5413266e-05 -2.5125829e-05 -1.8612886e-05 -3.2501084e-05 -9.9894402 0 1138075 -9.9894402 -9.9894402 -9.4980277e-06 2.2840899e-05 -4.018056e-06 -4.7316926e-05 -9.9894402 0 Loop time of 6.71215 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9888575523 -9.98944024134 -9.98944024134 Force two-norm initial, final = 0.088285 1.38803e-07 Force max component initial, final = 0.0863177 1.243e-07 Final line search alpha, max atom move = 1 1.243e-07 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4824 | 6.4824 | 6.4824 | 0.0 | 96.58 Neigh | 0.03192 | 0.03192 | 0.03192 | 0.0 | 0.48 Comm | 0.049488 | 0.049488 | 0.049488 | 0.0 | 0.74 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.02 Other | | 0.1471 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1138075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138075 -9.9953057 -9.9953057 -11.586234 1.1750015 -0.65304662 -35.280658 -9.9953057 0 1138100 -9.9959212 -9.9959212 -0.52759053 -0.8283745 -0.55238739 -0.20200971 -9.9959212 0 1138200 -9.9959984 -9.9959984 0.03523254 -0.013966932 0.094240108 0.025424443 -9.9959984 0 1138300 -9.9959986 -9.9959986 -0.00015217048 -0.0016075868 0.0016819746 -0.00053089922 -9.9959986 0 1138400 -9.9959986 -9.9959986 -0.0010175753 -0.00052530503 -0.0010641219 -0.0014632989 -9.9959986 0 1138500 -9.9959986 -9.9959986 -0.00025951428 -0.0010366674 -0.0021381272 0.0023962518 -9.9959986 0 1138594 -9.9959986 -9.9959986 -0.00059999529 -0.00035882096 -0.00070458259 -0.00073658232 -9.9959986 0 Loop time of 3.98043 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99530574935 -9.99599857827 -9.99599857827 Force two-norm initial, final = 0.0947552 2.84316e-06 Force max component initial, final = 0.0926329 1.93405e-06 Final line search alpha, max atom move = 1 1.93405e-06 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8258 | 3.8258 | 3.8258 | 0.0 | 96.12 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 0.91 Comm | 0.030634 | 0.030634 | 0.030634 | 0.0 | 0.77 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.02 Other | | 0.08703 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1138594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138594 -10.002207 -10.002207 -12.171976 0.34891982 -0.30675446 -36.558093 -10.002207 0 1138600 -10.002706 -10.002706 -4.3496618 -4.3373643 -7.5069866 -1.2046343 -10.002706 0 1138700 -10.002941 -10.002941 0.94727195 1.1602814 0.11089788 1.5706365 -10.002941 0 1138800 -10.002953 -10.002953 -0.13705025 -0.33774853 -0.41063704 0.33723481 -10.002953 0 1138900 -10.002954 -10.002954 -0.14887461 -0.1414037 0.0089274483 -0.31414758 -10.002954 0 1139000 -10.002954 -10.002954 0.02882256 0.045361517 0.019723602 0.021382559 -10.002954 0 1139100 -10.002954 -10.002954 -0.046294597 -0.060831407 -0.029349429 -0.048702955 -10.002954 0 1139200 -10.002955 -10.002955 -0.010848616 -0.0074202644 -0.023151832 -0.0019737514 -10.002955 0 1139300 -10.002955 -10.002955 -0.017445951 -0.01802448 -0.024382761 -0.0099306125 -10.002955 0 1139400 -10.002955 -10.002955 0.00045541416 0.00021546636 0.00050558671 0.00064518942 -10.002955 0 1139500 -10.002955 -10.002955 -2.1412845e-06 -2.3200712e-06 -5.7299318e-07 -3.5307891e-06 -10.002955 0 1139600 -10.002955 -10.002955 3.0045457e-08 -7.0211134e-07 -2.5491469e-07 1.0471624e-06 -10.002955 0 1139624 -10.002955 -10.002955 -2.7815916e-09 -2.5827852e-08 -3.8292527e-09 2.131233e-08 -10.002955 0 Loop time of 7.92801 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 = -10.0022074 -10.0029545284 -10.0029545284 Force two-norm initial, final = 0.0981083 1.21657e-10 Force max component initial, final = 0.0959354 6.77325e-11 Final line search alpha, max atom move = 1 6.77325e-11 Iterations, force evaluations = 1030 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6619 | 7.6619 | 7.6619 | 0.0 | 96.64 Neigh | 0.032233 | 0.032233 | 0.032233 | 0.0 | 0.41 Comm | 0.058295 | 0.058295 | 0.058295 | 0.0 | 0.74 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.02 Other | | 0.1741 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1139624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139624 -10.009104 -10.009104 -11.74987 -0.72123267 0.32982608 -34.858203 -10.009104 0 1139700 -10.009781 -10.009781 -1.3141257 0.09392695 2.2487361 -6.2850402 -10.009781 0 1139800 -10.009801 -10.009801 0.013051591 0.049044632 0.032124091 -0.042013949 -10.009801 0 1139900 -10.009802 -10.009802 0.076427004 0.15116799 0.070239015 0.0078740078 -10.009802 0 1140000 -10.009802 -10.009802 0.00048996697 -0.0008844713 -0.00033438421 0.0026887564 -10.009802 0 1140100 -10.009802 -10.009802 8.3080855e-05 0.00029830693 9.8284282e-05 -0.00014734865 -10.009802 0 1140109 -10.009802 -10.009802 2.3448679e-05 4.7323898e-06 1.1242322e-05 5.4371325e-05 -10.009802 0 Loop time of 3.69821 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0091035251 -10.0098021725 -10.0098021725 Force two-norm initial, final = 0.0936149 2.56281e-07 Force max component initial, final = 0.0914252 1.42616e-07 Final line search alpha, max atom move = 1 1.42616e-07 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5621 | 3.5621 | 3.5621 | 0.0 | 96.32 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.71 Comm | 0.028109 | 0.028109 | 0.028109 | 0.0 | 0.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.01 Other | | 0.08107 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140109 -10.015256 -10.015256 -10.562101 -2.2646564 0.96142627 -30.383073 -10.015256 0 1140200 -10.015778 -10.015778 0.13950291 0.16287613 0.10201833 0.15361428 -10.015778 0 1140300 -10.015782 -10.015782 0.029629361 -0.015652679 0.0053408252 0.099199937 -10.015782 0 1140400 -10.015782 -10.015782 0.0012140713 0.00061828952 0.0030725043 -4.8580061e-05 -10.015782 0 1140500 -10.015782 -10.015782 -0.0022881527 -0.00019197932 -0.0067345669 6.2088077e-05 -10.015782 0 1140600 -10.015782 -10.015782 -1.7892718e-05 -1.801869e-05 -1.8785831e-05 -1.6873634e-05 -10.015782 0 1140613 -10.015782 -10.015782 -0.00012082677 -0.00016416028 -7.6800425e-05 -0.00012151961 -10.015782 0 Loop time of 3.9118 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0152556809 -10.0157817271 -10.0157817271 Force two-norm initial, final = 0.0818152 5.75435e-07 Force max component initial, final = 0.0796483 4.30122e-07 Final line search alpha, max atom move = 1 4.30122e-07 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7663 | 3.7663 | 3.7663 | 0.0 | 96.28 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 0.79 Comm | 0.029515 | 0.029515 | 0.029515 | 0.0 | 0.75 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.02 Other | | 0.08448 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 1140613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140613 -10.019722 -10.019722 -7.7561238 -3.7725572 2.1699197 -21.665734 -10.019722 0 1140700 -10.019969 -10.019969 0.13716578 0.72770392 -0.83179774 0.51559116 -10.019969 0 1140800 -10.019978 -10.019978 -0.42778176 -0.17466485 -0.17206437 -0.93661605 -10.019978 0 1140900 -10.01998 -10.01998 -0.21293581 -0.05361708 -0.49990266 -0.085287678 -10.01998 0 1141000 -10.019981 -10.019981 -0.0094910012 -0.051835461 -0.037764776 0.061127234 -10.019981 0 1141100 -10.019981 -10.019981 -0.0047819353 0.023696756 0.011325081 -0.049367643 -10.019981 0 1141200 -10.019981 -10.019981 0.01593026 -0.003338191 0.0021207535 0.049008218 -10.019981 0 1141300 -10.019981 -10.019981 -0.011985042 -0.0034898994 -0.0063434771 -0.026121749 -10.019981 0 1141400 -10.019981 -10.019981 -0.0084654549 -0.0022464261 -0.0063511884 -0.01679875 -10.019981 0 1141500 -10.019981 -10.019981 0.00067639463 0.00015169734 0.0013712042 0.00050628237 -10.019981 0 1141600 -10.019981 -10.019981 1.58754e-05 -0.0012429116 0.00098600452 0.00030453327 -10.019981 0 1141677 -10.019981 -10.019981 4.8744939e-07 -2.1049952e-05 -1.6304658e-05 3.8816958e-05 -10.019981 0 Loop time of 8.27384 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 = -10.0197216363 -10.0199807727 -10.0199807727 Force two-norm initial, final = 0.0592483 1.88798e-07 Force max component initial, final = 0.0567721 1.01721e-07 Final line search alpha, max atom move = 0.5 5.08606e-08 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0118 | 8.0118 | 8.0118 | 0.0 | 96.83 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.22 Comm | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.72 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.02 Other | | 0.1824 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1141677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141677 -10.021642 -10.021642 -3.2899348 -5.0197555 3.890091 -8.74014 -10.021642 0 1141700 -10.021678 -10.021678 0.24990668 0.50900704 -0.33838735 0.57910035 -10.021678 0 1141800 -10.021684 -10.021684 -0.29911187 -0.67879563 0.085693065 -0.30423303 -10.021684 0 1141900 -10.021685 -10.021685 -0.028445189 0.070077194 -0.15727466 0.0018618978 -10.021685 0 1142000 -10.021685 -10.021685 0.0096319466 -0.0031514511 0.041727647 -0.0096803562 -10.021685 0 1142100 -10.021685 -10.021685 0.001164958 0.0029586819 0.0085862402 -0.0080500482 -10.021685 0 1142200 -10.021685 -10.021685 0.0021323878 0.00063116639 0.0044411726 0.0013248243 -10.021685 0 1142300 -10.021685 -10.021685 2.4760223e-05 -0.0017028149 0.0016189394 0.00015815621 -10.021685 0 1142384 -10.021685 -10.021685 3.7506592e-07 2.918796e-08 -3.3701454e-06 4.4661552e-06 -10.021685 0 Loop time of 5.46189 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0216424564 -10.0216849843 -10.0216849843 Force two-norm initial, final = 0.0287698 3.28147e-07 Force max component initial, final = 0.0228956 7.49274e-08 Final line search alpha, max atom move = 0.5 3.74637e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2907 | 5.2907 | 5.2907 | 0.0 | 96.87 Neigh | 0.011202 | 0.011202 | 0.011202 | 0.0 | 0.21 Comm | 0.039326 | 0.039326 | 0.039326 | 0.0 | 0.72 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.02 Other | | 0.1196 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1142384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142384 -10.020768 -10.020768 1.4680718 -5.9946737 5.457325 4.9415641 -10.020768 0 1142400 -10.020782 -10.020782 0.026192923 0.15569731 -0.075789092 -0.0013294528 -10.020782 0 1142500 -10.020784 -10.020784 0.046136217 0.063429678 0.040617157 0.034361816 -10.020784 0 1142600 -10.020784 -10.020784 -0.032004817 -0.019000849 -0.038000277 -0.039013324 -10.020784 0 1142700 -10.020784 -10.020784 0.0056832147 0.004419154 0.0024414799 0.01018901 -10.020784 0 1142774 -10.020784 -10.020784 -1.4939736e-05 -1.6600728e-05 -2.8352524e-05 1.3404416e-07 -10.020784 0 Loop time of 2.95914 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0207680449 -10.0207836731 -10.0207836731 Force two-norm initial, final = 0.0250496 2.47974e-07 Force max component initial, final = 0.0157018 7.42573e-08 Final line search alpha, max atom move = 0.5 3.71287e-08 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8705 | 2.8705 | 2.8705 | 0.0 | 97.01 Neigh | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.08 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 0.72 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.02 Other | | 0.06456 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1142774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142774 -10.017706 -10.017706 5.837273 -5.8724191 6.395 16.989238 -10.017706 0 1142800 -10.017835 -10.017835 -0.0093419461 -0.016767235 -0.57825595 0.56699734 -10.017835 0 1142900 -10.017848 -10.017848 0.035821943 0.27710112 -0.058699291 -0.110936 -10.017848 0 1143000 -10.017849 -10.017849 -0.089462815 -0.030287517 -0.14381075 -0.094290175 -10.017849 0 1143100 -10.017849 -10.017849 0.007665723 -0.026739718 -0.075030915 0.1247678 -10.017849 0 1143200 -10.017849 -10.017849 -0.003951914 -0.003223717 -0.0083835783 -0.0002484468 -10.017849 0 1143300 -10.017849 -10.017849 -6.1335674e-06 -1.3684939e-05 -5.9812118e-05 5.5096355e-05 -10.017849 0 1143400 -10.017849 -10.017849 1.6388563e-06 -6.3071273e-07 -3.0609118e-06 8.6081935e-06 -10.017849 0 1143480 -10.017849 -10.017849 7.9198411e-10 -1.0313678e-07 -4.0007e-08 1.4551973e-07 -10.017849 0 Loop time of 5.47072 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 = -10.0177064017 -10.0178491649 -10.0178491649 Force two-norm initial, final = 0.0509517 3.70046e-09 Force max component initial, final = 0.0445021 8.23285e-10 Final line search alpha, max atom move = 0.5 4.11643e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3057 | 5.3057 | 5.3057 | 0.0 | 96.98 Neigh | 0.0044529 | 0.0044529 | 0.0044529 | 0.0 | 0.08 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.71 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.02 Other | | 0.1206 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1143480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143480 -10.013461 -10.013461 8.0447965 -6.1626487 6.5778787 23.719159 -10.013461 0 1143500 -10.013705 -10.013705 -0.38994479 -0.67030161 -0.17823642 -0.32129633 -10.013705 0 1143600 -10.013728 -10.013728 0.42862677 -0.035069602 0.87575337 0.44519656 -10.013728 0 1143700 -10.013735 -10.013735 -0.083363158 -0.18978208 -0.0044957813 -0.055811613 -10.013735 0 1143800 -10.013735 -10.013735 0.011228295 0.051458868 0.010076018 -0.027849999 -10.013735 0 1143900 -10.013735 -10.013735 -0.0072772688 -0.0024327119 -0.0095363203 -0.009862774 -10.013735 0 1144000 -10.013735 -10.013735 -0.00056830075 0.00077797449 -0.0014542642 -0.0010286125 -10.013735 0 1144100 -10.013735 -10.013735 1.3906539e-06 8.9875824e-05 -5.5969878e-05 -2.9733983e-05 -10.013735 0 1144186 -10.013735 -10.013735 -4.0945624e-10 -7.287936e-09 9.5557495e-10 5.1039924e-09 -10.013735 0 Loop time of 5.47217 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 = -10.013461141 -10.0137354735 -10.0137354735 Force two-norm initial, final = 0.0679516 2.6124e-09 Force max component initial, final = 0.062143 5.59957e-10 Final line search alpha, max atom move = 0.5 2.79978e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3001 | 5.3001 | 5.3001 | 0.0 | 96.86 Neigh | 0.011454 | 0.011454 | 0.011454 | 0.0 | 0.21 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 0.72 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.01 Other | | 0.1202 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144186 -10.008908 -10.008908 9.3707573 -5.1675836 6.2176027 27.062253 -10.008908 0 1144200 -10.009178 -10.009178 0.67646948 0.6558046 0.12764352 1.2459603 -10.009178 0 1144300 -10.009239 -10.009239 -0.098827272 -0.26319591 -0.25933277 0.22604687 -10.009239 0 1144400 -10.009242 -10.009242 -0.047973879 0.015903544 -0.10471956 -0.05510562 -10.009242 0 1144500 -10.009243 -10.009243 0.25732176 0.27664951 0.091527618 0.40378815 -10.009243 0 1144600 -10.009244 -10.009244 -0.0067663265 -0.046850209 0.015329239 0.011221991 -10.009244 0 1144700 -10.009244 -10.009244 0.0026346716 0.0028022356 0.0029019539 0.0021998252 -10.009244 0 1144800 -10.009244 -10.009244 8.7176333e-05 6.2156338e-05 5.769833e-05 0.00014167433 -10.009244 0 1144892 -10.009244 -10.009244 -1.8427687e-07 8.3120341e-07 -8.3086528e-07 -5.5316874e-07 -10.009244 0 Loop time of 5.34463 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 = -10.0089079685 -10.009243742 -10.009243742 Force two-norm initial, final = 0.0756404 1.05753e-07 Force max component initial, final = 0.0709213 2.10732e-08 Final line search alpha, max atom move = 0.5 1.05366e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.164 | 5.164 | 5.164 | 0.0 | 96.62 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 0.44 Comm | 0.039426 | 0.039426 | 0.039426 | 0.0 | 0.74 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.02 Other | | 0.1166 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144892 -10.004609 -10.004609 8.8773328 -4.6827855 5.4294913 25.885293 -10.004609 0 1144900 -10.00482 -10.00482 -1.0398875 -0.034333213 -0.9706541 -2.1146753 -10.00482 0 1145000 -10.004919 -10.004919 -0.046941512 -0.013998268 -0.027868325 -0.098957944 -10.004919 0 1145100 -10.00492 -10.00492 -0.037483501 -0.015316951 -0.012949915 -0.084183637 -10.00492 0 1145200 -10.00492 -10.00492 -0.00034766613 -0.0011129763 0.00030419821 -0.00023422035 -10.00492 0 1145247 -10.00492 -10.00492 -3.4134485e-06 -6.3184322e-06 -6.0708478e-06 2.1489347e-06 -10.00492 0 Loop time of 2.72504 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 = -10.0046094378 -10.0049197427 -10.0049197427 Force two-norm initial, final = 0.0719932 5.08885e-07 Force max component initial, final = 0.067859 1.21293e-07 Final line search alpha, max atom move = 0.5 6.06466e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6272 | 2.6272 | 2.6272 | 0.0 | 96.41 Neigh | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.63 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.75 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.02 Other | | 0.05962 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145247 -10.000861 -10.000861 7.9263268 -3.7991801 4.5371457 23.041015 -10.000861 0 1145300 -10.001095 -10.001095 1.1123135 2.6847662 -1.473751 2.1259254 -10.001095 0 1145400 -10.0011 -10.0011 -0.050122204 -0.3102244 0.0041394692 0.15571832 -10.0011 0 1145500 -10.001102 -10.001102 -0.075562102 0.11513614 -0.39421623 0.052393783 -10.001102 0 1145600 -10.001104 -10.001104 0.0081781399 0.57179198 -0.97428315 0.42702559 -10.001104 0 1145700 -10.001105 -10.001105 -0.035246208 -0.034465222 -0.036769891 -0.03450351 -10.001105 0 1145800 -10.001105 -10.001105 0.004272456 0.0094582853 0.012444526 -0.0090854438 -10.001105 0 1145900 -10.001105 -10.001105 0.0050831096 0.00077018404 0.0041872785 0.010291866 -10.001105 0 1146000 -10.001105 -10.001105 0.0017799654 -0.0020808151 0.0014633932 0.0059573182 -10.001105 0 1146031 -10.001105 -10.001105 0.00026825501 -0.00033727805 0.00010672383 0.0010353192 -10.001105 0 Loop time of 6.09789 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 = -10.000860532 -10.0011048753 -10.0011048753 Force two-norm initial, final = 0.0637664 2.98916e-06 Force max component initial, final = 0.0604218 2.71489e-06 Final line search alpha, max atom move = 1 2.71489e-06 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9072 | 5.9072 | 5.9072 | 0.0 | 96.87 Neigh | 0.013642 | 0.013642 | 0.013642 | 0.0 | 0.22 Comm | 0.043606 | 0.043606 | 0.043606 | 0.0 | 0.72 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.1322 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1146031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146031 -9.9978191 -9.9978191 6.5270579 -3.0349122 3.6060156 19.01007 -9.9978191 0 1146100 -9.9979816 -9.9979816 0.44920698 0.32709938 1.2274682 -0.20694659 -9.9979816 0 1146200 -9.9979839 -9.9979839 -0.29478889 -0.53300711 -0.33838805 -0.012971514 -9.9979839 0 1146300 -9.9979844 -9.9979844 0.067207402 0.0054467633 -0.17192985 0.36810529 -9.9979844 0 1146400 -9.9979846 -9.9979846 0.024371605 -0.0025196395 0.035432274 0.040202179 -9.9979846 0 1146500 -9.9979847 -9.9979847 -0.0023261427 0.046956657 -0.022742588 -0.031192497 -9.9979847 0 1146600 -9.9979847 -9.9979847 -0.0017916918 -0.0055676515 0.0021818201 -0.0019892441 -9.9979847 0 1146700 -9.9979847 -9.9979847 -8.8406864e-05 -3.9957402e-05 -0.00020936575 -1.5897437e-05 -9.9979847 0 1146731 -9.9979847 -9.9979847 -3.4039893e-05 3.6472704e-05 -4.839586e-05 -9.0196525e-05 -9.9979847 0 Loop time of 5.39918 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99781907401 -9.99798466493 -9.99798466493 Force two-norm initial, final = 0.0524904 3.29021e-07 Force max component initial, final = 0.0498657 2.36592e-07 Final line search alpha, max atom move = 1 2.36592e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2307 | 5.2307 | 5.2307 | 0.0 | 96.88 Neigh | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.18 Comm | 0.038965 | 0.038965 | 0.038965 | 0.0 | 0.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.02 Other | | 0.1186 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146731 -9.9955521 -9.9955521 4.8649816 -2.2041236 2.6341144 14.164954 -9.9955521 0 1146800 -9.9956426 -9.9956426 -0.3652281 0.15398325 -0.64859389 -0.60107366 -9.9956426 0 1146900 -9.9956453 -9.9956453 -0.079482876 -0.033178154 -0.09698537 -0.1082851 -9.9956453 0 1147000 -9.9956454 -9.9956454 0.034206202 0.10146088 0.0016358328 -0.00047810727 -9.9956454 0 1147100 -9.9956455 -9.9956455 -0.0025670375 -0.008778309 0.008840688 -0.0077634916 -9.9956455 0 1147200 -9.9956455 -9.9956455 0.0006826975 -0.0041447624 0.0031768555 0.0030159994 -9.9956455 0 1147300 -9.9956455 -9.9956455 -0.00016828163 -0.00095027094 0.0021887197 -0.0017432936 -9.9956455 0 1147400 -9.9956455 -9.9956455 -9.3613341e-07 -1.9055625e-05 2.6548403e-06 1.3592384e-05 -9.9956455 0 1147411 -9.9956455 -9.9956455 1.5877219e-06 4.031063e-06 -5.7155512e-06 6.447654e-06 -9.9956455 0 Loop time of 5.36489 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99555213907 -9.99564547829 -9.99564547829 Force two-norm initial, final = 0.0390708 2.86876e-08 Force max component initial, final = 0.0371656 1.6917e-08 Final line search alpha, max atom move = 1 1.6917e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1918 | 5.1918 | 5.1918 | 0.0 | 96.77 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 0.26 Comm | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Other | | 0.1187 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1147411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147411 -9.9940882 -9.9940882 3.0301277 -1.44694 1.5206799 9.0166433 -9.9940882 0 1147500 -9.9941257 -9.9941257 0.2380628 0.42738385 0.44018059 -0.15337603 -9.9941257 0 1147600 -9.994127 -9.994127 -0.27575589 -0.1920514 -0.21288258 -0.42233368 -9.994127 0 1147700 -9.9941273 -9.9941273 0.0047145808 -0.0079524801 -0.055424816 0.077521038 -9.9941273 0 1147800 -9.9941274 -9.9941274 0.001795249 0.020424498 0.0053081882 -0.02034694 -9.9941274 0 1147900 -9.9941274 -9.9941274 -0.001347923 0.021300849 -0.025289535 -5.5083024e-05 -9.9941274 0 1148000 -9.9941274 -9.9941274 -0.0010064152 -0.00010080116 -0.0070730986 0.0041546541 -9.9941274 0 1148100 -9.9941274 -9.9941274 -0.0066356648 -0.016463127 0.0002626148 -0.0037064819 -9.9941274 0 1148200 -9.9941274 -9.9941274 0.0027407194 0.0015629058 0.0089557167 -0.0022964643 -9.9941274 0 1148300 -9.9941274 -9.9941274 0.00021069538 0.00024914994 0.00039638286 -1.3446654e-05 -9.9941274 0 1148400 -9.9941274 -9.9941274 4.041224e-05 8.3136878e-05 2.8550947e-05 9.5488954e-06 -9.9941274 0 1148468 -9.9941274 -9.9941274 2.6121719e-09 5.6488262e-06 -6.1909909e-06 5.500012e-07 -9.9941274 0 Loop time of 8.1564 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 = -9.99408821163 -9.99412741203 -9.99412741203 Force two-norm initial, final = 0.0248313 3.79564e-08 Force max component initial, final = 0.023662 1.62486e-08 Final line search alpha, max atom move = 0.5 8.1243e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9066 | 7.9066 | 7.9066 | 0.0 | 96.94 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.13 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.72 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.01 Other | | 0.1788 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48389 ave 48389 max 48389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48389 Ave neighs/atom = 417.147 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 : 1148468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148468 -9.9934416 -9.9934416 1.3440162 -0.79260394 0.61948914 4.2051634 -9.9934416 0 1148500 -9.9934492 -9.9934492 0.10790225 -0.19766063 0.40884805 0.11251934 -9.9934492 0 1148600 -9.9934495 -9.9934495 -0.013419258 -0.074057314 0.057714545 -0.023915005 -9.9934495 0 1148700 -9.9934495 -9.9934495 0.0009515189 -0.0070244333 0.0046060579 0.0052729321 -9.9934495 0 1148800 -9.9934495 -9.9934495 -0.0042710137 0.0013361649 -0.0050783972 -0.0090708087 -9.9934495 0 1148900 -9.9934495 -9.9934495 -0.00092135318 -0.0010365986 -0.00082643582 -0.00090102507 -9.9934495 0 1149000 -9.9934495 -9.9934495 -0.00021854492 -0.00019926821 -0.00037160719 -8.475935e-05 -9.9934495 0 1149100 -9.9934495 -9.9934495 4.7323933e-05 -1.2370909e-05 -0.00013386141 0.00028820412 -9.9934495 0 1149174 -9.9934495 -9.9934495 -3.618611e-07 -2.7029642e-07 -4.0490321e-07 -4.1038366e-07 -9.9934495 0 Loop time of 5.4865 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 = -9.9934415626 -9.99344954875 -9.99344954875 Force two-norm initial, final = 0.0115756 3.93856e-08 Force max component initial, final = 0.0110368 9.44531e-09 Final line search alpha, max atom move = 0.5 4.72265e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3199 | 5.3199 | 5.3199 | 0.0 | 96.96 Neigh | 0.0047252 | 0.0047252 | 0.0047252 | 0.0 | 0.09 Comm | 0.039466 | 0.039466 | 0.039466 | 0.0 | 0.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.02 Other | | 0.1214 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 1149174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149174 -9.9936165 -9.9936165 -0.28567734 0.16468767 -0.060145416 -0.96157427 -9.9936165 0 1149200 -9.9936169 -9.9936169 -0.077368993 0.035664708 -0.084471954 -0.18329973 -9.9936169 0 1149300 -9.9936169 -9.9936169 -0.0041121173 -0.0036245011 -0.0037179123 -0.0049939386 -9.9936169 0 1149400 -9.9936169 -9.9936169 0.0025339275 0.00056044292 0.00074725951 0.0062940801 -9.9936169 0 1149500 -9.9936169 -9.9936169 -0.00080666138 -0.00018021025 -0.00027487408 -0.0019648998 -9.9936169 0 1149600 -9.9936169 -9.9936169 -0.00010654788 4.4327973e-05 -0.00017115773 -0.00019281388 -9.9936169 0 1149631 -9.9936169 -9.9936169 0.00020326592 0.0011054728 0.00073908254 -0.0012347576 -9.9936169 0 Loop time of 3.48456 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99361650125 -9.99361691322 -9.99361691322 Force two-norm initial, final = 0.00261739 4.77133e-06 Force max component initial, final = 0.00252387 3.24091e-06 Final line search alpha, max atom move = 1 3.24091e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3818 | 3.3818 | 3.3818 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.02 Other | | 0.07689 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 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 : 1149631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149631 -9.9946125 -9.9946125 -1.8689723 1.1701896 -0.90721973 -5.8698869 -9.9946125 0 1149700 -9.9946286 -9.9946286 -0.26047999 0.0087780136 -0.27679673 -0.51342127 -9.9946286 0 1149800 -9.9946289 -9.9946289 0.058250006 0.055815754 0.053968758 0.064965504 -9.9946289 0 1149900 -9.9946289 -9.9946289 -0.049236064 -0.072144306 -0.079191336 0.0036274516 -9.9946289 0 1150000 -9.994629 -9.994629 0.010307807 0.022680628 -0.0033001912 0.011542983 -9.994629 0 1150100 -9.994629 -9.994629 0.00063098056 -0.00071471808 0.0033412626 -0.00073360279 -9.994629 0 1150200 -9.994629 -9.994629 -2.2985286e-05 5.3348131e-05 -0.0001459969 2.3692908e-05 -9.994629 0 1150300 -9.994629 -9.994629 3.2760685e-08 -1.6516219e-07 3.4013724e-07 -7.6693e-08 -9.994629 0 1150337 -9.994629 -9.994629 -1.706657e-10 1.2761764e-10 -3.5692514e-10 -2.8268959e-10 -9.994629 0 Loop time of 5.47324 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99461250548 -9.99462902397 -9.99462902397 Force two-norm initial, final = 0.0162124 6.17613e-10 Force max component initial, final = 0.0154067 1.42996e-10 Final line search alpha, max atom move = 0.5 7.14981e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3108 | 5.3108 | 5.3108 | 0.0 | 97.03 Neigh | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.03 Comm | 0.039074 | 0.039074 | 0.039074 | 0.0 | 0.71 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.1207 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150337 -9.9964221 -9.9964221 -3.6423132 1.5309455 -1.8803071 -10.577578 -9.9964221 0 1150400 -9.9964746 -9.9964746 -0.24745222 -0.20608008 0.026229329 -0.56250591 -9.9964746 0 1150500 -9.9964768 -9.9964768 0.028604633 0.12066479 0.22917129 -0.26402218 -9.9964768 0 1150600 -9.9964773 -9.9964773 -0.074414224 -0.015709119 0.0016060776 -0.20913963 -9.9964773 0 1150700 -9.9964774 -9.9964774 0.00539079 0.0033046984 0.00021703782 0.012650634 -9.9964774 0 1150800 -9.9964774 -9.9964774 0.0010725988 0.00074320348 -0.0010826513 0.0035572443 -9.9964774 0 1150900 -9.9964774 -9.9964774 1.5911456e-05 0.00014484975 6.9173257e-05 -0.00016628864 -9.9964774 0 1151000 -9.9964774 -9.9964774 3.5186217e-05 6.1692798e-06 6.223664e-05 3.7152732e-05 -9.9964774 0 1151048 -9.9964774 -9.9964774 1.2479767e-08 -8.1357228e-06 3.3194081e-06 4.853754e-06 -9.9964774 0 Loop time of 5.54222 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 = -9.99642208401 -9.99647740354 -9.99647740354 Force two-norm initial, final = 0.0290771 2.94549e-08 Force max component initial, final = 0.0277608 2.13485e-08 Final line search alpha, max atom move = 0.5 1.06742e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3731 | 5.3731 | 5.3731 | 0.0 | 96.95 Neigh | 0.0063698 | 0.0063698 | 0.0063698 | 0.0 | 0.11 Comm | 0.039707 | 0.039707 | 0.039707 | 0.0 | 0.72 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.02 Other | | 0.1219 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151048 -9.999021 -9.999021 -5.0844099 2.2460532 -2.7013506 -14.797932 -9.999021 0 1151100 -9.9991271 -9.9991271 0.52825858 -0.0034642129 0.9317155 0.65652446 -9.9991271 0 1151200 -9.9991319 -9.9991319 0.14292836 0.14234504 -0.14643264 0.43287268 -9.9991319 0 1151300 -9.9991329 -9.9991329 0.019329383 0.20122843 -0.083636298 -0.059603987 -9.9991329 0 1151400 -9.9991331 -9.9991331 0.014390148 0.073353212 -0.014362799 -0.015819968 -9.9991331 0 1151500 -9.9991332 -9.9991332 0.042948936 0.060455367 0.018840837 0.049550604 -9.9991332 0 1151600 -9.9991332 -9.9991332 0.018942617 0.034864649 0.010378381 0.01158482 -9.9991332 0 1151700 -9.9991332 -9.9991332 0.00059420579 0.001592872 0.00075306833 -0.00056332297 -9.9991332 0 1151753 -9.9991332 -9.9991332 1.5183048e-06 4.2547135e-05 -1.3008969e-05 -2.4983252e-05 -9.9991332 0 Loop time of 5.45093 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9990210065 -9.99913322819 -9.99913322819 Force two-norm initial, final = 0.0407675 1.59339e-07 Force max component initial, final = 0.0388312 1.1162e-07 Final line search alpha, max atom move = 0.5 5.58101e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2788 | 5.2788 | 5.2788 | 0.0 | 96.84 Neigh | 0.013133 | 0.013133 | 0.013133 | 0.0 | 0.24 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.72 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1186 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 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 : 1151753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151753 -10.002364 -10.002364 -6.3365085 3.0412146 -3.4739898 -18.57675 -10.002364 0 1151800 -10.00254 -10.00254 -0.046004528 -0.01742496 -0.0063513007 -0.11423732 -10.00254 0 1151900 -10.002545 -10.002545 -0.0564034 -0.062785885 -0.058288774 -0.048135541 -10.002545 0 1152000 -10.002545 -10.002545 0.018240706 0.016660813 0.017725214 0.020336089 -10.002545 0 1152100 -10.002545 -10.002545 -0.00061789368 -0.00044760485 -0.00045032547 -0.00095575073 -10.002545 0 1152128 -10.002545 -10.002545 -5.0324857e-05 4.4425843e-05 -0.00016478168 -3.0618732e-05 -10.002545 0 Loop time of 2.93055 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0023638929 -10.0025451538 -10.0025451538 Force two-norm initial, final = 0.0513104 8.08487e-07 Force max component initial, final = 0.048737 4.32214e-07 Final line search alpha, max atom move = 0.5 2.16107e-07 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8294 | 2.8294 | 2.8294 | 0.0 | 96.55 Neigh | 0.014595 | 0.014595 | 0.014595 | 0.0 | 0.50 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Other | | 0.06434 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152128 -10.006341 -10.006341 -7.4176082 3.618604 -4.2718349 -21.599594 -10.006341 0 1152200 -10.006589 -10.006589 -0.094150566 -0.037836928 0.19701085 -0.44162562 -10.006589 0 1152300 -10.006591 -10.006591 -0.082334457 -0.047230634 -0.16339052 -0.036382222 -10.006591 0 1152400 -10.006591 -10.006591 -0.0012145839 -0.0031848715 -0.00021578042 -0.00024309993 -10.006591 0 1152500 -10.006591 -10.006591 0.00014376441 -0.00047156667 0.00049934736 0.00040351255 -10.006591 0 1152503 -10.006591 -10.006591 3.9172639e-06 7.9894759e-06 1.586839e-06 2.1754769e-06 -10.006591 0 Loop time of 2.87962 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0063405999 -10.0065910645 -10.0065910645 Force two-norm initial, final = 0.0598089 2.7823e-07 Force max component initial, final = 0.0566527 5.80782e-08 Final line search alpha, max atom move = 0.5 2.90391e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.778 | 2.778 | 2.778 | 0.0 | 96.47 Neigh | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.59 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.02 Other | | 0.0628 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 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 : 1152503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152503 -10.010743 -10.010743 -7.9625723 4.3662362 -4.9453565 -23.308597 -10.010743 0 1152600 -10.011031 -10.011031 0.30730067 0.71897246 0.34069221 -0.13776265 -10.011031 0 1152700 -10.011041 -10.011041 0.095091382 0.0054790142 0.21390397 0.06589116 -10.011041 0 1152800 -10.011041 -10.011041 0.046984172 0.025935705 0.033929775 0.081087036 -10.011041 0 1152900 -10.011041 -10.011041 0.0022300504 0.0065849572 0.0038567339 -0.0037515399 -10.011041 0 1153000 -10.011041 -10.011041 0.021751508 0.015827458 0.019635031 0.029792034 -10.011041 0 1153100 -10.011041 -10.011041 0.00030422418 -0.0022670093 0.0021046531 0.0010750287 -10.011041 0 1153200 -10.011041 -10.011041 -0.0010196698 -0.0010713527 -0.0011667681 -0.00082088859 -10.011041 0 1153209 -10.011041 -10.011041 -6.1090444e-07 -6.5030368e-06 5.8977146e-06 -1.2273912e-06 -10.011041 0 Loop time of 5.42908 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 = -10.0107432258 -10.011041032 -10.011041032 Force two-norm initial, final = 0.0649193 2.78984e-07 Force max component initial, final = 0.0611166 6.25248e-08 Final line search alpha, max atom move = 0.5 3.12624e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2491 | 5.2491 | 5.2491 | 0.0 | 96.69 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.34 Comm | 0.039926 | 0.039926 | 0.039926 | 0.0 | 0.74 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.02 Other | | 0.1206 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 1153209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153209 -10.015187 -10.015187 -8.1138593 4.7109181 -5.6173976 -23.435098 -10.015187 0 1153300 -10.015479 -10.015479 0.41004189 0.23737155 0.73175941 0.2609947 -10.015479 0 1153400 -10.015481 -10.015481 -0.14768236 -0.029375828 -0.27619575 -0.1374755 -10.015481 0 1153500 -10.015482 -10.015482 0.13639814 0.13612834 0.36943038 -0.096364301 -10.015482 0 1153600 -10.015484 -10.015484 0.12242359 0.10187091 0.12176031 0.14363955 -10.015484 0 1153700 -10.015485 -10.015485 -0.035521009 -0.03302255 0.050585781 -0.12412626 -10.015485 0 1153800 -10.015485 -10.015485 -0.0019283461 -0.0048943696 -0.0087975363 0.0079068676 -10.015485 0 1153900 -10.015485 -10.015485 0.0016365952 0.0020329428 0.0013847151 0.0014921276 -10.015485 0 1154000 -10.015485 -10.015485 7.0006628e-05 2.3129918e-05 4.6813672e-05 0.00014007629 -10.015485 0 1154100 -10.015485 -10.015485 1.8793582e-06 -9.8013389e-07 -9.6376917e-06 1.62559e-05 -10.015485 0 1154200 -10.015485 -10.015485 1.3433934e-07 -2.0817473e-06 -1.9378365e-06 4.4226018e-06 -10.015485 0 1154266 -10.015485 -10.015485 -6.8495251e-12 -1.5468288e-09 1.087128e-10 1.4175674e-09 -10.015485 0 Loop time of 8.32403 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 = -10.0151869571 -10.01548458 -10.01548458 Force two-norm initial, final = 0.0657387 1.43247e-10 Force max component initial, final = 0.0614286 2.82884e-11 Final line search alpha, max atom move = 0.5 1.41442e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0517 | 8.0517 | 8.0517 | 0.0 | 96.73 Neigh | 0.027708 | 0.027708 | 0.027708 | 0.0 | 0.33 Comm | 0.060556 | 0.060556 | 0.060556 | 0.0 | 0.73 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.02 Other | | 0.1825 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154266 -10.01905 -10.01905 -6.6916204 5.3349312 -5.8513066 -19.558486 -10.01905 0 1154300 -10.019253 -10.019253 1.3279692 3.0148781 -0.42386562 1.3928952 -10.019253 0 1154400 -10.019265 -10.019265 -0.019060236 -0.032296707 -0.06050513 0.03562113 -10.019265 0 1154500 -10.019266 -10.019266 -0.0063222712 -0.00075295693 -0.0029590001 -0.015254857 -10.019266 0 1154600 -10.019266 -10.019266 -0.00081324459 -0.0019974127 -0.0018753566 0.0014330355 -10.019266 0 1154700 -10.019266 -10.019266 -0.00014339959 -0.00015756728 5.6928365e-05 -0.00032955985 -10.019266 0 1154800 -10.019266 -10.019266 -1.018382e-05 -2.0714308e-05 1.14836e-05 -2.1320751e-05 -10.019266 0 1154819 -10.019266 -10.019266 1.3231089e-07 -6.0812025e-07 1.8303688e-06 -8.2531592e-07 -10.019266 0 Loop time of 4.28349 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 = -10.0190503502 -10.0192656896 -10.0192656896 Force two-norm initial, final = 0.056469 5.51791e-09 Force max component initial, final = 0.0512508 4.79564e-09 Final line search alpha, max atom move = 1 4.79564e-09 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1406 | 4.1406 | 4.1406 | 0.0 | 96.66 Neigh | 0.016398 | 0.016398 | 0.016398 | 0.0 | 0.38 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.09385 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1154819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154819 -10.021449 -10.021449 -4.1838984 5.4775353 -5.7223176 -12.306913 -10.021449 0 1154900 -10.021532 -10.021532 -0.10379435 -0.13331681 -0.12024682 -0.057819427 -10.021532 0 1155000 -10.021533 -10.021533 -0.014197362 -0.037877517 -0.0062912141 0.0015766462 -10.021533 0 1155100 -10.021533 -10.021533 -0.055145055 -0.075217843 -0.033755105 -0.056462216 -10.021533 0 1155200 -10.021533 -10.021533 0.01491349 0.014624675 0.0085763976 0.021539396 -10.021533 0 1155300 -10.021533 -10.021533 0.002836668 0.0068219114 0.0037412103 -0.0020531178 -10.021533 0 1155400 -10.021533 -10.021533 -0.00062631218 0.00037139983 -0.00013297205 -0.0021173643 -10.021533 0 1155500 -10.021533 -10.021533 -0.00038736966 -0.00036855189 -0.00049999155 -0.00029356554 -10.021533 0 1155525 -10.021533 -10.021533 -9.2514939e-07 2.4072186e-06 -4.4655246e-06 -7.1714217e-07 -10.021533 0 Loop time of 5.43621 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 = -10.0214490907 -10.0215326331 -10.0215326331 Force two-norm initial, final = 0.0389944 2.53255e-07 Force max component initial, final = 0.0322407 5.35126e-08 Final line search alpha, max atom move = 0.5 2.67563e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2647 | 5.2647 | 5.2647 | 0.0 | 96.84 Neigh | 0.011783 | 0.011783 | 0.011783 | 0.0 | 0.22 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 0.72 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.1194 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 1155525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155525 -10.021482 -10.021482 0.18988322 5.5295614 -4.9417727 -0.018139102 -10.021482 0 1155600 -10.021484 -10.021484 -0.00011628798 -0.00012943495 -0.00010389212 -0.00011553686 -10.021484 0 1155700 -10.021484 -10.021484 -2.0007056e-05 -3.3426283e-05 -7.1424425e-06 -1.9452444e-05 -10.021484 0 1155800 -10.021484 -10.021484 -1.1157735e-07 -1.6051759e-07 -3.6146198e-08 -1.3806826e-07 -10.021484 0 1155834 -10.021484 -10.021484 -1.0346584e-08 -1.3719997e-08 -6.905385e-09 -1.041437e-08 -10.021484 0 Loop time of 2.41421 on 1 procs for 309 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0214821295 -10.0214839454 -10.0214839454 Force two-norm initial, final = 0.0194249 5.63459e-11 Force max component initial, final = 0.0144837 3.59323e-11 Final line search alpha, max atom move = 1 3.59323e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3437 | 2.3437 | 2.3437 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 0.70 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.02 Other | | 0.05302 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155834 -10.018671 -10.018671 5.4386798 5.0318736 -3.620029 14.904195 -10.018671 0 1155900 -10.01878 -10.01878 0.047257601 -0.084324414 -0.21455482 0.44065203 -10.01878 0 1156000 -10.018782 -10.018782 -0.076933258 -0.099245061 -0.055739604 -0.075815107 -10.018782 0 1156100 -10.018782 -10.018782 -0.1261983 -0.12831018 -0.073877053 -0.17640766 -10.018782 0 1156200 -10.018782 -10.018782 -0.020904021 -0.079394474 -0.019141465 0.035823877 -10.018782 0 1156300 -10.018782 -10.018782 0.00088645459 -0.0020027077 0.0024449965 0.002217075 -10.018782 0 1156400 -10.018782 -10.018782 3.1301205e-05 -7.6603089e-05 0.00012872025 4.1786453e-05 -10.018782 0 1156500 -10.018782 -10.018782 8.5949539e-07 1.7349485e-06 -3.6314471e-06 4.4749847e-06 -10.018782 0 1156539 -10.018782 -10.018782 1.4640865e-08 -5.5033967e-07 -1.8446529e-07 7.7872755e-07 -10.018782 0 Loop time of 5.50603 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0186713337 -10.0187824365 -10.0187824365 Force two-norm initial, final = 0.0431819 2.72996e-09 Force max component initial, final = 0.039039 2.03966e-09 Final line search alpha, max atom move = 0.5 1.01983e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3391 | 5.3391 | 5.3391 | 0.0 | 96.97 Neigh | 0.0074778 | 0.0074778 | 0.0074778 | 0.0 | 0.14 Comm | 0.039095 | 0.039095 | 0.039095 | 0.0 | 0.71 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1193 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1156539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156539 -10.013397 -10.013397 10.316421 3.8008214 -2.0901097 29.238551 -10.013397 0 1156600 -10.013788 -10.013788 -0.13118456 0.24697162 -0.97630897 0.33578366 -10.013788 0 1156700 -10.013797 -10.013797 -0.010689144 -0.012862357 -0.0066188751 -0.012586199 -10.013797 0 1156800 -10.013797 -10.013797 -0.0027361363 -0.0020752247 -0.0039026646 -0.0022305197 -10.013797 0 1156900 -10.013797 -10.013797 4.9506115e-05 -0.00033091574 0.0010140659 -0.00053463178 -10.013797 0 1156996 -10.013797 -10.013797 1.4667748e-05 1.7599659e-05 1.6901701e-05 9.5018835e-06 -10.013797 0 Loop time of 3.56104 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0133968968 -10.0137972118 -10.0137972118 Force two-norm initial, final = 0.079301 9.03338e-08 Force max component initial, final = 0.0765995 4.61261e-08 Final line search alpha, max atom move = 0.5 2.3063e-08 Iterations, force evaluations = 457 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4288 | 3.4288 | 3.4288 | 0.0 | 96.29 Neigh | 0.026629 | 0.026629 | 0.026629 | 0.0 | 0.75 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 0.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Other | | 0.07795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1156996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156996 -10.006677 -10.006677 13.465578 2.2102837 -0.86356764 39.050018 -10.006677 0 1157000 -10.00679 -10.00679 -20.955956 -35.841363 -38.317823 11.291317 -10.00679 0 1157100 -10.007368 -10.007368 0.12869214 0.48453439 0.15246726 -0.25092522 -10.007368 0 1157200 -10.007369 -10.007369 0.0081754674 0.0063315613 0.0091719186 0.0090229223 -10.007369 0 1157300 -10.007369 -10.007369 0.0040000016 0.0078526799 7.4790547e-05 0.0040725343 -10.007369 0 1157400 -10.007369 -10.007369 0.0017272663 0.0031852883 0.0023877604 -0.00039124979 -10.007369 0 1157500 -10.007369 -10.007369 -1.1812637e-05 1.2051724e-05 -3.859046e-05 -8.8991747e-06 -10.007369 0 1157536 -10.007369 -10.007369 2.1579082e-06 4.0999125e-07 2.0059847e-05 -1.3996113e-05 -10.007369 0 Loop time of 4.15156 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0066773828 -10.007369152 -10.007369152 Force two-norm initial, final = 0.105043 8.64601e-08 Force max component initial, final = 0.102339 5.25948e-08 Final line search alpha, max atom move = 0.5 2.62974e-08 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0046 | 4.0046 | 4.0046 | 0.0 | 96.46 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.58 Comm | 0.031157 | 0.031157 | 0.031157 | 0.0 | 0.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.02 Other | | 0.09106 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 1157536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157536 -9.9995428 -9.9995428 14.829574 0.4550035 -0.046214452 44.079934 -9.9995428 0 1157600 -10.000373 -10.000373 -0.12630903 -0.38482098 -0.29226051 0.29815439 -10.000373 0 1157700 -10.000389 -10.000389 -0.053350452 -0.080007119 -0.094592001 0.014547763 -10.000389 0 1157800 -10.000389 -10.000389 -0.0071374863 0.0034390905 0.0018627418 -0.026714291 -10.000389 0 1157900 -10.000389 -10.000389 0.00038237713 0.00077089147 0.0017395119 -0.001363272 -10.000389 0 1158000 -10.000389 -10.000389 -0.00023257101 0.0013607962 -0.0020046157 -5.3893574e-05 -10.000389 0 1158100 -10.000389 -10.000389 0.00030299399 0.00045564413 9.0495658e-05 0.00036284217 -10.000389 0 1158200 -10.000389 -10.000389 8.0176953e-05 0.00021822735 1.3525787e-07 2.2168249e-05 -10.000389 0 Loop time of 5.12131 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99954278316 -10.0003888882 -10.0003888882 Force two-norm initial, final = 0.118347 5.78545e-07 Force max component initial, final = 0.115575 5.72545e-07 Final line search alpha, max atom move = 1 5.72545e-07 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9324 | 4.9324 | 4.9324 | 0.0 | 96.31 Neigh | 0.036893 | 0.036893 | 0.036893 | 0.0 | 0.72 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 0.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.1123 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1158200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158200 -9.992667 -9.992667 14.725458 -1.0532821 0.66545595 44.564199 -9.992667 0 1158300 -9.9935108 -9.9935108 -0.66551148 -0.75380842 -0.94365092 -0.2990751 -9.9935108 0 1158400 -9.9935165 -9.9935165 0.075376951 0.17046321 0.27216802 -0.21650038 -9.9935165 0 1158500 -9.9935181 -9.9935181 0.16573577 0.14610038 0.20303342 0.1480735 -9.9935181 0 1158600 -9.9935192 -9.9935192 0.089198191 0.053670549 0.17477391 0.039150112 -9.9935192 0 1158700 -9.9935194 -9.9935194 0.019808741 0.032501581 -0.013142994 0.040067636 -9.9935194 0 1158800 -9.9935194 -9.9935194 0.0021448198 0.0035877923 0.0016754363 0.0011712309 -9.9935194 0 1158900 -9.9935194 -9.9935194 0.0017586434 0.0011568324 0.0039310559 0.00018804183 -9.9935194 0 1159000 -9.9935194 -9.9935194 -0.0010108876 -0.00073776915 -0.0012783112 -0.0010165825 -9.9935194 0 1159100 -9.9935194 -9.9935194 0.00019329162 0.00037846579 0.00010861246 9.2796614e-05 -9.9935194 0 1159200 -9.9935194 -9.9935194 -2.4920029e-05 -3.4204891e-05 -1.6148104e-05 -2.4407092e-05 -9.9935194 0 1159255 -9.9935194 -9.9935194 1.768004e-06 2.3051364e-06 1.3422741e-06 1.6566013e-06 -9.9935194 0 Loop time of 8.11063 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99266699808 -9.99351943112 -9.99351943112 Force two-norm initial, final = 0.11968 1.4198e-08 Force max component initial, final = 0.116905 6.05105e-09 Final line search alpha, max atom move = 0.5 3.02553e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8409 | 7.8409 | 7.8409 | 0.0 | 96.67 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 0.36 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 0.74 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.02 Other | | 0.1792 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159255 -9.9864212 -9.9864212 13.861828 -1.6810714 0.90579109 42.360765 -9.9864212 0 1159300 -9.9871349 -9.9871349 1.5042001 3.3775788 -0.70016192 1.8351834 -9.9871349 0 1159400 -9.9871743 -9.9871743 0.013754565 0.031102077 -0.073942582 0.0841042 -9.9871743 0 1159500 -9.9871749 -9.9871749 -2.4190325e-05 -0.0011873621 -0.0072002392 0.0083150303 -9.9871749 0 1159600 -9.987175 -9.987175 -0.0017752553 -0.0054489713 4.4665075e-05 7.8540344e-05 -9.987175 0 1159700 -9.987175 -9.987175 0.00053185005 -0.0022446861 0.0024046273 0.001435609 -9.987175 0 1159800 -9.987175 -9.987175 0.00092290055 0.0016696912 0.0016052208 -0.00050621036 -9.987175 0 1159900 -9.987175 -9.987175 0.00026578943 0.00077208009 -0.0010510703 0.0010763585 -9.987175 0 1160000 -9.987175 -9.987175 -2.0318644e-05 1.2542573e-05 -2.9018476e-05 -4.4480027e-05 -9.987175 0 1160100 -9.987175 -9.987175 6.685503e-06 -2.8532894e-06 3.0615646e-05 -7.7058471e-06 -9.987175 0 1160200 -9.987175 -9.987175 1.7419369e-09 1.2661564e-09 1.3135253e-09 2.6461291e-09 -9.987175 0 Loop time of 7.22204 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98642123204 -9.98717496142 -9.98717496142 Force two-norm initial, final = 0.113793 1.15435e-11 Force max component initial, final = 0.111185 6.94511e-12 Final line search alpha, max atom move = 1 6.94511e-12 Iterations, force evaluations = 945 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9819 | 6.9819 | 6.9819 | 0.0 | 96.68 Neigh | 0.027193 | 0.027193 | 0.027193 | 0.0 | 0.38 Comm | 0.052984 | 0.052984 | 0.052984 | 0.0 | 0.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.1586 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1160200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160200 -9.9891464 -9.9891464 -3.9595073 -0.88993265 1.0394119 -12.028001 -9.9891464 0 1160300 -9.9892177 -9.9892177 -0.048457224 -0.50789534 0.6783831 -0.31585942 -9.9892177 0 1160400 -9.9892188 -9.9892188 -0.0021817957 -0.023764111 -0.022597075 0.039815799 -9.9892188 0 1160500 -9.9892188 -9.9892188 -0.0025119221 0.034784209 -0.040878015 -0.0014419604 -9.9892188 0 1160600 -9.9892188 -9.9892188 0.0015915077 -0.0047193985 0.013111071 -0.003617149 -9.9892188 0 1160700 -9.9892188 -9.9892188 -0.00015791068 1.4222656e-05 -0.00041272122 -7.523348e-05 -9.9892188 0 1160800 -9.9892188 -9.9892188 1.1547411e-06 -4.3997239e-06 8.4423384e-06 -5.7839114e-07 -9.9892188 0 1160900 -9.9892188 -9.9892188 -2.3513004e-06 1.726888e-06 -6.3522753e-06 -2.4285141e-06 -9.9892188 0 1160911 -9.9892188 -9.9892188 6.1765216e-10 9.5473907e-09 -8.9737172e-09 1.2792831e-09 -9.9892188 0 Loop time of 5.36415 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 = -9.9891464483 -9.98921878404 -9.98921878404 Force two-norm initial, final = 0.0324795 5.61662e-10 Force max component initial, final = 0.0315867 1.29312e-10 Final line search alpha, max atom move = 0.5 6.46561e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1972 | 5.1972 | 5.1972 | 0.0 | 96.89 Neigh | 0.0089459 | 0.0089459 | 0.0089459 | 0.0 | 0.17 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.1183 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1160911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160911 -9.9830166 -9.9830166 12.283604 -2.1189008 1.2966139 37.673099 -9.9830166 0 1161000 -9.9836113 -9.9836113 0.35057966 0.44473332 0.255359 0.35164667 -9.9836113 0 1161100 -9.9836149 -9.9836149 -0.19127094 -0.2730027 -0.24556819 -0.055241933 -9.9836149 0 1161200 -9.9836151 -9.9836151 0.065825444 0.061003584 0.055251347 0.081221399 -9.9836151 0 1161300 -9.9836154 -9.9836154 0.049038926 0.11891801 -0.14261613 0.17081489 -9.9836154 0 1161400 -9.9836154 -9.9836154 0.0019241442 0.0099447786 -0.0037014354 -0.00047091056 -9.9836154 0 1161497 -9.9836154 -9.9836154 -0.00011949466 -0.00031111301 -5.8947897e-05 1.1576935e-05 -9.9836154 0 Loop time of 4.51485 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 = -9.98301660244 -9.98361538332 -9.98361538332 Force two-norm initial, final = 0.101311 8.37013e-07 Force max component initial, final = 0.0989163 8.17325e-07 Final line search alpha, max atom move = 1 8.17325e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3549 | 4.3549 | 4.3549 | 0.0 | 96.46 Neigh | 0.025858 | 0.025858 | 0.025858 | 0.0 | 0.57 Comm | 0.033598 | 0.033598 | 0.033598 | 0.0 | 0.74 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.02 Other | | 0.09965 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1161497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161497 -9.978323 -9.978323 10.553562 -2.3573637 1.1664536 32.851596 -9.978323 0 1161500 -9.9783603 -9.9783603 7.920811 4.3961086 3.2806167 16.085708 -9.9783603 0 1161600 -9.9787735 -9.9787735 0.17739462 0.3653737 0.08888602 0.077924147 -9.9787735 0 1161700 -9.9787759 -9.9787759 0.099390867 0.15843795 0.057608165 0.082126486 -9.9787759 0 1161800 -9.9787771 -9.9787771 0.069726647 0.084199419 0.15047497 -0.025494446 -9.9787771 0 1161900 -9.9787801 -9.9787801 0.11389481 0.15405656 0.14535592 0.042271957 -9.9787801 0 1162000 -9.9787802 -9.9787802 -0.022150079 -0.0063436237 -0.043055948 -0.017050665 -9.9787802 0 1162100 -9.9787802 -9.9787802 -0.0094132784 -0.021142411 0.0021973961 -0.0092948206 -9.9787802 0 1162200 -9.9787802 -9.9787802 0.00030389724 0.0012036744 -0.0001560117 -0.00013597101 -9.9787802 0 1162300 -9.9787802 -9.9787802 -0.0011186348 -0.0013756206 -0.00081509543 -0.0011651883 -9.9787802 0 1162400 -9.9787802 -9.9787802 0.00037583843 0.00039032439 0.00042787402 0.00030931687 -9.9787802 0 1162500 -9.9787802 -9.9787802 -2.3849459e-05 -1.1684205e-05 -2.6965628e-05 -3.2898543e-05 -9.9787802 0 1162562 -9.9787802 -9.9787802 -9.9191682e-08 -1.8347302e-07 -7.4145812e-08 -3.9956211e-08 -9.9787802 0 Loop time of 8.2023 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 = -9.97832302873 -9.97878023278 -9.97878023278 Force two-norm initial, final = 0.0884306 7.87751e-09 Force max component initial, final = 0.0862978 1.59076e-09 Final line search alpha, max atom move = 0.5 7.95379e-10 Iterations, force evaluations = 1065 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.944 | 7.944 | 7.944 | 0.0 | 96.85 Neigh | 0.016274 | 0.016274 | 0.016274 | 0.0 | 0.20 Comm | 0.059449 | 0.059449 | 0.059449 | 0.0 | 0.72 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.02 Other | | 0.1811 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1162562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162562 -9.9744283 -9.9744283 8.715924 -2.3798359 0.99168306 27.535925 -9.9744283 0 1162600 -9.9747349 -9.9747349 0.2817764 0.32425884 0.3252068 0.19586357 -9.9747349 0 1162700 -9.9747492 -9.9747492 0.19844644 0.13280676 0.2880611 0.17447146 -9.9747492 0 1162800 -9.9747509 -9.9747509 -0.15527364 -0.090833202 -0.18517205 -0.18981568 -9.9747509 0 1162900 -9.9747522 -9.9747522 0.0036026413 -0.03555332 0.059755569 -0.013394325 -9.9747522 0 1163000 -9.9747523 -9.9747523 -0.021138259 -0.0061007991 -0.035935566 -0.021378411 -9.9747523 0 1163100 -9.9747523 -9.9747523 0.0019167307 -0.017944107 0.019796416 0.0038978831 -9.9747523 0 1163200 -9.9747523 -9.9747523 0.012754732 0.018029933 0.0096559504 0.010578313 -9.9747523 0 1163300 -9.9747523 -9.9747523 0.0064343739 0.0046755277 0.0055309733 0.0090966206 -9.9747523 0 1163400 -9.9747523 -9.9747523 0.00076338394 6.6792953e-05 0.00064296898 0.0015803899 -9.9747523 0 1163500 -9.9747523 -9.9747523 6.7675071e-05 4.9698749e-06 -2.7203034e-05 0.00022525837 -9.9747523 0 1163511 -9.9747523 -9.9747523 -4.6689688e-05 -0.00017447667 -7.5767571e-05 0.00011017517 -9.9747523 0 Loop time of 7.39337 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 = -9.97442834445 -9.97475234148 -9.97475234148 Force two-norm initial, final = 0.074207 5.96197e-07 Force max component initial, final = 0.072365 4.58716e-07 Final line search alpha, max atom move = 1 4.58716e-07 Iterations, force evaluations = 949 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1672 | 7.1672 | 7.1672 | 0.0 | 96.94 Neigh | 0.0083756 | 0.0083756 | 0.0083756 | 0.0 | 0.11 Comm | 0.053133 | 0.053133 | 0.053133 | 0.0 | 0.72 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.02 Other | | 0.1633 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1163511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163511 -9.9713142 -9.9713142 6.9768191 -1.9505983 0.74425857 22.136797 -9.9713142 0 1163600 -9.9715245 -9.9715245 -0.081245431 -0.26305391 0.24324274 -0.22392513 -9.9715245 0 1163700 -9.9715257 -9.9715257 0.072837484 0.016597379 0.094093692 0.10782138 -9.9715257 0 1163800 -9.9715258 -9.9715258 -0.054302968 -0.074707139 -0.12294779 0.034746023 -9.9715258 0 1163900 -9.9715259 -9.9715259 -0.040992101 -0.023980726 -0.031117634 -0.067877943 -9.9715259 0 1164000 -9.9715259 -9.9715259 -0.021018204 -0.025647033 -0.032876483 -0.0045310967 -9.9715259 0 1164100 -9.9715259 -9.9715259 -0.00091396964 -0.0090943395 -0.011933367 0.018285798 -9.9715259 0 1164200 -9.9715259 -9.9715259 0.0060975703 0.0016338757 0.0042783216 0.012380514 -9.9715259 0 1164300 -9.9715259 -9.9715259 0.00011576063 5.1913279e-05 -3.7294909e-05 0.00033266351 -9.9715259 0 1164396 -9.9715259 -9.9715259 -1.4659206e-06 -1.9368353e-06 -1.0283158e-05 7.8222309e-06 -9.9715259 0 Loop time of 6.84647 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 = -9.9713142277 -9.9715259117 -9.9715259117 Force two-norm initial, final = 0.0596607 3.81933e-08 Force max component initial, final = 0.0581971 2.70415e-08 Final line search alpha, max atom move = 1 2.70415e-08 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6322 | 6.6322 | 6.6322 | 0.0 | 96.87 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 0.18 Comm | 0.049494 | 0.049494 | 0.049494 | 0.0 | 0.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.1514 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 12 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164396 -9.9689586 -9.9689586 5.1853829 -1.7055157 0.60452818 16.657136 -9.9689586 0 1164400 -9.9689759 -9.9689759 -7.7748908 -13.444536 -14.232315 4.3521785 -9.9689759 0 1164500 -9.9690805 -9.9690805 -0.12503835 -0.28131918 0.093147381 -0.18694323 -9.9690805 0 1164600 -9.9690808 -9.9690808 -0.10311249 0.00944709 -0.27580475 -0.042979807 -9.9690808 0 1164700 -9.969081 -9.969081 -0.062397613 -0.14611785 -0.013148668 -0.027926324 -9.969081 0 1164800 -9.9690811 -9.9690811 -0.01608224 -0.039898203 -0.043290692 0.034942175 -9.9690811 0 1164900 -9.9690811 -9.9690811 0.0031796943 0.002500296 0.0018231006 0.0052156863 -9.9690811 0 1165000 -9.9690811 -9.9690811 6.1102021e-06 1.6413971e-05 1.2847718e-05 -1.0931083e-05 -9.9690811 0 1165100 -9.9690811 -9.9690811 3.9582155e-09 1.5406961e-06 -8.7197264e-08 -1.4416242e-06 -9.9690811 0 1165133 -9.9690811 -9.9690811 -2.2689867e-08 -7.7207121e-08 5.8348942e-08 -4.9211422e-08 -9.9690811 0 Loop time of 5.72549 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9689585734 -9.96908113184 -9.96908113184 Force two-norm initial, final = 0.044966 3.2387e-10 Force max component initial, final = 0.0438043 2.03088e-10 Final line search alpha, max atom move = 1 2.03088e-10 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5438 | 5.5438 | 5.5438 | 0.0 | 96.83 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 0.23 Comm | 0.041559 | 0.041559 | 0.041559 | 0.0 | 0.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.02 Other | | 0.1259 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48120 ave 48120 max 48120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48120 Ave neighs/atom = 414.828 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165133 -9.9673336 -9.9673336 3.7169132 -1.0255134 0.47552408 11.700729 -9.9673336 0 1165200 -9.9673913 -9.9673913 0.2939994 0.19580522 0.022725279 0.6634677 -9.9673913 0 1165300 -9.9673924 -9.9673924 -0.1235072 0.013202033 -0.023247666 -0.36047596 -9.9673924 0 1165400 -9.967393 -9.967393 0.13872382 0.10644326 0.2357912 0.073937007 -9.967393 0 1165500 -9.9673933 -9.9673933 0.05030398 -0.11973301 0.061946883 0.20869807 -9.9673933 0 1165600 -9.9673934 -9.9673934 0.00030412492 -0.0013430652 0.0010006757 0.0012547643 -9.9673934 0 1165700 -9.9673934 -9.9673934 0.0005153606 0.003720107 0.0016608515 -0.0038348768 -9.9673934 0 1165800 -9.9673934 -9.9673934 1.172505e-05 -6.9107473e-06 3.7066522e-06 3.8379244e-05 -9.9673934 0 1165839 -9.9673934 -9.9673934 -1.7449714e-07 -1.8220758e-07 -1.1559204e-07 -2.2569182e-07 -9.9673934 0 Loop time of 5.45577 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 = -9.96733359104 -9.96739335697 -9.96739335697 Force two-norm initial, final = 0.0315267 2.79053e-08 Force max component initial, final = 0.0307772 6.46346e-09 Final line search alpha, max atom move = 0.5 3.23173e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2854 | 5.2854 | 5.2854 | 0.0 | 96.88 Neigh | 0.0093222 | 0.0093222 | 0.0093222 | 0.0 | 0.17 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 0.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.02 Other | | 0.1205 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1165839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165839 -9.9664314 -9.9664314 1.9799988 -0.70258277 0.20339627 6.439183 -9.9664314 0 1165900 -9.9664497 -9.9664497 0.065654735 0.037165824 0.097865371 0.06193301 -9.9664497 0 1166000 -9.96645 -9.96645 0.019822424 0.043121526 0.028188598 -0.011842852 -9.96645 0 1166100 -9.9664501 -9.9664501 0.0031226781 -0.0083859098 0.012873318 0.0048806258 -9.9664501 0 1166200 -9.9664501 -9.9664501 -0.0029540289 -0.012107926 -0.034270549 0.037516388 -9.9664501 0 1166300 -9.9664501 -9.9664501 6.3990559e-06 -0.0060148834 -0.0043972276 0.010431308 -9.9664501 0 1166400 -9.9664501 -9.9664501 0.00023985967 -0.0017234843 -0.00034768796 0.0027907513 -9.9664501 0 1166500 -9.9664501 -9.9664501 2.1599091e-05 -2.6579357e-05 -7.4741237e-05 0.00016611787 -9.9664501 0 1166545 -9.9664501 -9.9664501 -1.3722234e-08 -3.1433856e-06 2.4856678e-06 6.165511e-07 -9.9664501 0 Loop time of 5.45432 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 = -9.96643139327 -9.96645010376 -9.96645010376 Force two-norm initial, final = 0.0173875 6.07668e-08 Force max component initial, final = 0.0169402 1.30315e-08 Final line search alpha, max atom move = 0.5 6.51574e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2861 | 5.2861 | 5.2861 | 0.0 | 96.92 Neigh | 0.006748 | 0.006748 | 0.006748 | 0.0 | 0.12 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 0.72 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01 Other | | 0.121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1166545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166545 -9.9662312 -9.9662312 0.53003498 -0.011582257 0.057846941 1.5438403 -9.9662312 0 1166600 -9.9662323 -9.9662323 0.017362319 -0.018482178 -0.016534094 0.087103228 -9.9662323 0 1166700 -9.9662323 -9.9662323 -0.0086166777 -0.0048691679 -0.011651278 -0.0093295869 -9.9662323 0 1166800 -9.9662323 -9.9662323 0.00027426305 0.0001362813 0.00079851731 -0.00011200947 -9.9662323 0 1166900 -9.9662323 -9.9662323 -2.0604316e-09 -5.3882935e-08 3.7298688e-08 1.0402952e-08 -9.9662323 0 Loop time of 2.77251 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 = -9.96623124004 -9.96623230775 -9.96623230775 Force two-norm initial, final = 0.00414299 2.36591e-09 Force max component initial, final = 0.00406191 6.07546e-10 Final line search alpha, max atom move = 0.5 3.03773e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6908 | 2.6908 | 2.6908 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.02 Other | | 0.06123 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166900 -9.9667315 -9.9667315 -1.0376122 0.34009779 -0.043559147 -3.4093751 -9.9667315 0 1167000 -9.9667367 -9.9667367 0.0094641154 0.0029487505 0.0023382386 0.023105357 -9.9667367 0 1167100 -9.9667367 -9.9667367 0.00075003308 0.0011103432 -0.00012872266 0.0012684787 -9.9667367 0 1167200 -9.9667367 -9.9667367 6.1429819e-05 0.00011526943 3.6108297e-05 3.2911736e-05 -9.9667367 0 1167255 -9.9667367 -9.9667367 9.1698818e-09 -1.3377619e-06 1.8088824e-06 -4.4361086e-07 -9.9667367 0 Loop time of 2.7304 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 = -9.96673149882 -9.96673669243 -9.96673669243 Force two-norm initial, final = 0.00918351 5.07481e-08 Force max component initial, final = 0.00897043 1.03872e-08 Final line search alpha, max atom move = 0.5 5.19362e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6479 | 2.6479 | 2.6479 | 0.0 | 96.98 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.09 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 0.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Other | | 0.05994 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1167255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167255 -9.9679431 -9.9679431 -2.5119709 0.77558698 -0.30014142 -8.0113581 -9.9679431 0 1167300 -9.9679727 -9.9679727 -0.078331778 0.11547081 -0.28426449 -0.066201648 -9.9679727 0 1167400 -9.9679736 -9.9679736 -0.0013334192 -0.0092085576 0.0022836466 0.0029246533 -9.9679736 0 1167500 -9.9679736 -9.9679736 -0.0042189032 0.0069118424 -0.01035296 -0.0092155917 -9.9679736 0 1167600 -9.9679736 -9.9679736 -0.0087716945 -0.0082222935 -0.012363455 -0.0057293349 -9.9679736 0 1167700 -9.9679736 -9.9679736 1.0483791e-05 9.3695177e-05 -2.9488843e-05 -3.275496e-05 -9.9679736 0 1167764 -9.9679736 -9.9679736 5.4295441e-05 0.00010984669 3.3619093e-05 1.9420542e-05 -9.9679736 0 Loop time of 3.87503 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96794310667 -9.96797360535 -9.96797360535 Force two-norm initial, final = 0.0216095 3.12795e-07 Force max component initial, final = 0.0210777 2.88967e-07 Final line search alpha, max atom move = 1 2.88967e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7537 | 3.7537 | 3.7537 | 0.0 | 96.87 Neigh | 0.0067577 | 0.0067577 | 0.0067577 | 0.0 | 0.17 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 0.73 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.02 Other | | 0.08561 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1167764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167764 -9.969873 -9.969873 -3.9574835 1.1800689 -0.46065277 -12.591867 -9.969873 0 1167800 -9.9699448 -9.9699448 0.19005918 0.30359995 0.00075388722 0.26582371 -9.9699448 0 1167900 -9.9699499 -9.9699499 0.017108945 0.0082475027 0.012617118 0.030462214 -9.9699499 0 1168000 -9.9699499 -9.9699499 0.010022544 0.020591796 0.017248896 -0.0077730605 -9.9699499 0 1168100 -9.9699499 -9.9699499 0.00011311074 0.0002631793 0.00048917006 -0.00041301713 -9.9699499 0 1168119 -9.9699499 -9.9699499 9.2550652e-08 1.7443379e-06 -1.9892686e-06 5.2258258e-07 -9.9699499 0 Loop time of 2.74674 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 = -9.96987304377 -9.96994994877 -9.96994994877 Force two-norm initial, final = 0.0339547 1.27867e-07 Force max component initial, final = 0.033125 2.96824e-08 Final line search alpha, max atom move = 0.5 1.48412e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6536 | 2.6536 | 2.6536 | 0.0 | 96.61 Neigh | 0.012305 | 0.012305 | 0.012305 | 0.0 | 0.45 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 0.73 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Other | | 0.06023 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1168119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168119 -9.9725433 -9.9725433 -5.3858047 1.5240152 -0.62017868 -17.061251 -9.9725433 0 1168200 -9.972687 -9.972687 -0.21147723 -0.13328264 -0.53164894 0.030499876 -9.972687 0 1168300 -9.9726875 -9.9726875 -0.058958816 -0.077383739 -0.12592428 0.02643157 -9.9726875 0 1168400 -9.9726875 -9.9726875 0.0031035608 0.0029139373 0.0060734691 0.00032327598 -9.9726875 0 1168473 -9.9726875 -9.9726875 1.5520178e-05 7.591432e-05 -9.9978504e-05 7.0624717e-05 -9.9726875 0 Loop time of 2.73376 on 1 procs for 354 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97254330915 -9.97268748509 -9.97268748509 Force two-norm initial, final = 0.0459887 5.01751e-07 Force max component initial, final = 0.0448739 2.62899e-07 Final line search alpha, max atom move = 0.5 1.31449e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6498 | 2.6498 | 2.6498 | 0.0 | 96.93 Neigh | 0.0033622 | 0.0033622 | 0.0033622 | 0.0 | 0.12 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 0.72 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.02 Other | | 0.06038 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1168473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168473 -9.9759811 -9.9759811 -6.7958418 1.730451 -0.76803814 -21.349938 -9.9759811 0 1168500 -9.9761916 -9.9761916 0.45855694 0.23419781 0.69363889 0.44783412 -9.9761916 0 1168600 -9.9762127 -9.9762127 0.012625282 0.033823979 0.03588023 -0.031828363 -9.9762127 0 1168700 -9.9762128 -9.9762128 0.00013611 -1.0151779e-06 -0.0026048461 0.0030141913 -9.9762128 0 1168800 -9.9762128 -9.9762128 -0.0013797121 0.00026295585 -0.0012391852 -0.0031629069 -9.9762128 0 1168900 -9.9762128 -9.9762128 1.9634136e-05 -5.1926881e-06 5.8881837e-05 5.2132574e-06 -9.9762128 0 1168924 -9.9762128 -9.9762128 3.520863e-06 -4.204218e-06 3.1141037e-06 1.1652703e-05 -9.9762128 0 Loop time of 3.51876 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97598108604 -9.97621279356 -9.97621279356 Force two-norm initial, final = 0.0575145 5.92291e-08 Force max component initial, final = 0.0561393 3.06406e-08 Final line search alpha, max atom move = 1 3.06406e-08 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4049 | 3.4049 | 3.4049 | 0.0 | 96.76 Neigh | 0.010166 | 0.010166 | 0.010166 | 0.0 | 0.29 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 0.73 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.02 Other | | 0.07737 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1168924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168924 -9.980207 -9.980207 -8.1051681 2.0030629 -0.93925462 -25.379313 -9.980207 0 1169000 -9.9805315 -9.9805315 0.21306131 1.6575742 -0.12478755 -0.89360275 -9.9805315 0 1169100 -9.9805406 -9.9805406 0.21729259 -0.36805727 0.7467709 0.27316414 -9.9805406 0 1169200 -9.9805419 -9.9805419 -0.011283649 -0.069362215 0.19153008 -0.15601881 -9.9805419 0 1169300 -9.9805427 -9.9805427 -0.037031758 -0.046875765 -0.031668559 -0.032550949 -9.9805427 0 1169400 -9.9805427 -9.9805427 -0.014121045 -0.012338811 -0.017224506 -0.012799817 -9.9805427 0 1169500 -9.9805427 -9.9805427 1.560873e-05 -0.00010682038 2.1095639e-05 0.00013255094 -9.9805427 0 1169600 -9.9805427 -9.9805427 1.4296664e-05 7.2020253e-07 4.8001624e-05 -5.8318327e-06 -9.9805427 0 1169642 -9.9805427 -9.9805427 -1.1806062e-08 -1.5366959e-07 -2.1374428e-07 3.3199568e-07 -9.9805427 0 Loop time of 5.55365 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 = -9.9802070049 -9.98054272066 -9.98054272066 Force two-norm initial, final = 0.0683679 2.10804e-09 Force max component initial, final = 0.0667127 8.727e-10 Final line search alpha, max atom move = 0.5 4.3635e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3764 | 5.3764 | 5.3764 | 0.0 | 96.81 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 0.24 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.72 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.1227 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1169642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169642 -9.9852154 -9.9852154 -9.4285812 1.9128834 -0.96931496 -29.229312 -9.9852154 0 1169700 -9.9856558 -9.9856558 0.0079563176 -0.76578272 0.39161993 0.39803175 -9.9856558 0 1169800 -9.9856691 -9.9856691 -0.0043000439 0.00073214163 0.00075314308 -0.014385416 -9.9856691 0 1169900 -9.9856692 -9.9856692 -0.00077433583 0.00031854736 -0.0015079361 -0.0011336187 -9.9856692 0 1170000 -9.9856692 -9.9856692 -0.00046865989 -0.0017178853 0.0015851744 -0.0012732688 -9.9856692 0 1170053 -9.9856692 -9.9856692 -1.4008619e-06 0.00027344018 -0.00015026701 -0.00012737576 -9.9856692 0 Loop time of 3.19273 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98521538722 -9.98566916661 -9.98566916661 Force two-norm initial, final = 0.0786467 9.8905e-07 Force max component initial, final = 0.0768033 7.18127e-07 Final line search alpha, max atom move = 1 7.18127e-07 Iterations, force evaluations = 411 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0709 | 3.0709 | 3.0709 | 0.0 | 96.18 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 0.84 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 0.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.02 Other | | 0.06989 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1170053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170053 -9.9909663 -9.9909663 -10.725725 1.5581689 -1.2155365 -32.519807 -9.9909663 0 1170100 -9.9915133 -9.9915133 -0.96143243 0.83727631 -4.9870654 1.2654918 -9.9915133 0 1170200 -9.9915373 -9.9915373 0.21538876 0.40159063 0.38188596 -0.13731032 -9.9915373 0 1170300 -9.9915378 -9.9915378 0.11004013 0.12588437 0.071505766 0.13273026 -9.9915378 0 1170400 -9.991538 -9.991538 0.015866757 -0.023238211 0.036173819 0.034664663 -9.991538 0 1170500 -9.9915381 -9.9915381 -0.0011684427 -0.00788729 -0.010592279 0.014974241 -9.9915381 0 1170600 -9.9915381 -9.9915381 0.0017261937 0.014212983 -0.0060464437 -0.002987958 -9.9915381 0 1170644 -9.9915381 -9.9915381 -0.0012816936 -0.0021767636 -0.0017075365 3.9219443e-05 -9.9915381 0 Loop time of 4.55775 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 = -9.99096632255 -9.99153808892 -9.99153808892 Force two-norm initial, final = 0.0874195 7.49505e-06 Force max component initial, final = 0.0854114 5.71382e-06 Final line search alpha, max atom move = 1 5.71382e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3996 | 4.3996 | 4.3996 | 0.0 | 96.53 Neigh | 0.02357 | 0.02357 | 0.02357 | 0.0 | 0.52 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 0.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.01 Other | | 0.09972 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1170644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170644 -9.9973227 -9.9973227 -11.396507 1.2300937 -0.84818588 -34.57143 -9.9973227 0 1170700 -9.9979501 -9.9979501 1.4022937 2.1169067 -0.35368556 2.4436599 -9.9979501 0 1170800 -9.9979818 -9.9979818 -0.0037791235 -0.063194472 0.25888594 -0.20702884 -9.9979818 0 1170900 -9.9979838 -9.9979838 -0.17177571 -0.1372455 -0.071530336 -0.30655128 -9.9979838 0 1171000 -9.9979855 -9.9979855 -0.085834434 -0.22217058 -0.54515568 0.50982296 -9.9979855 0 1171100 -9.9979866 -9.9979866 0.030857873 0.028761808 0.045552591 0.018259219 -9.9979866 0 1171200 -9.9979866 -9.9979866 0.011867549 -0.0096075202 0.021695412 0.023514753 -9.9979866 0 1171300 -9.9979866 -9.9979866 0.022913622 0.011217105 0.031463885 0.026059876 -9.9979866 0 1171400 -9.9979866 -9.9979866 -0.0019003636 0.00091184963 -0.0047604363 -0.0018525042 -9.9979866 0 1171500 -9.9979866 -9.9979866 0.0023037621 0.0027748403 0.0019060431 0.002230403 -9.9979866 0 1171501 -9.9979866 -9.9979866 8.2975636e-05 -0.0014738263 0.0016615955 6.1157664e-05 -9.9979866 0 Loop time of 6.583 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 = -9.99732271845 -9.99798664178 -9.99798664178 Force two-norm initial, final = 0.092865 6.27886e-06 Force max component initial, final = 0.0907548 4.3599e-06 Final line search alpha, max atom move = 1 4.3599e-06 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3498 | 6.3498 | 6.3498 | 0.0 | 96.46 Neigh | 0.037447 | 0.037447 | 0.037447 | 0.0 | 0.57 Comm | 0.049445 | 0.049445 | 0.049445 | 0.0 | 0.75 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.145 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1171501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171501 -10.003994 -10.003994 -11.585044 0.66304122 -0.56976094 -34.848411 -10.003994 0 1171600 -10.004674 -10.004674 0.55283684 0.89099223 0.077452157 0.69006613 -10.004674 0 1171700 -10.004677 -10.004677 0.03695238 0.0040813591 0.35420227 -0.24742649 -10.004677 0 1171800 -10.004679 -10.004679 0.11243035 0.17156352 0.0027543419 0.16297319 -10.004679 0 1171900 -10.004679 -10.004679 -0.11552119 -0.19232606 -0.10984113 -0.044396389 -10.004679 0 1172000 -10.004679 -10.004679 -0.014971735 -0.0094656838 -0.01541446 -0.020035061 -10.004679 0 1172100 -10.004679 -10.004679 -0.0017894819 -0.0026462163 0.010757724 -0.013479954 -10.004679 0 1172172 -10.004679 -10.004679 -0.00034308622 1.3039137e-05 -0.0012391254 0.00019682761 -10.004679 0 Loop time of 5.26588 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0039939038 -10.0046792971 -10.0046792971 Force two-norm initial, final = 0.0935719 3.36123e-06 Force max component initial, final = 0.0914344 3.24972e-06 Final line search alpha, max atom move = 1 3.24972e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0676 | 5.0676 | 5.0676 | 0.0 | 96.24 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 0.81 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 0.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.1149 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1172172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172172 -10.010427 -10.010427 -11.053082 -0.4762501 -0.12599814 -32.556997 -10.010427 0 1172200 -10.010986 -10.010986 -0.50842107 -0.67898112 -0.56834093 -0.27794116 -10.010986 0 1172300 -10.011026 -10.011026 0.077397792 0.55733046 -0.32240523 -0.0027318543 -10.011026 0 1172400 -10.011028 -10.011028 0.051656193 -0.20699866 0.16077342 0.20119381 -10.011028 0 1172500 -10.011031 -10.011031 -0.016747296 0.25941182 -0.18416503 -0.12548869 -10.011031 0 1172600 -10.011031 -10.011031 -0.0037272434 -0.015147733 -0.0016718355 0.0056378383 -10.011031 0 1172700 -10.011031 -10.011031 0.0014436154 -0.0022824743 0.0021088835 0.004504437 -10.011031 0 1172800 -10.011031 -10.011031 0.00044882171 0.00034753059 0.00052522562 0.00047370893 -10.011031 0 1172878 -10.011031 -10.011031 -3.7487656e-08 -1.8271377e-07 6.0829492e-08 9.4213075e-09 -10.011031 0 Loop time of 5.44535 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 = -10.0104268775 -10.0110308961 -10.0110308961 Force two-norm initial, final = 0.0874094 4.17959e-08 Force max component initial, final = 0.0853792 7.5721e-09 Final line search alpha, max atom move = 0.5 3.78605e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2547 | 5.2547 | 5.2547 | 0.0 | 96.50 Neigh | 0.029429 | 0.029429 | 0.029429 | 0.0 | 0.54 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Other | | 0.1195 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1172878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172878 -10.015821 -10.015821 -9.1616322 -1.7640837 0.73968653 -26.4605 -10.015821 0 1172900 -10.01617 -10.01617 0.45157746 0.44964941 0.45340467 0.4516783 -10.01617 0 1173000 -10.016216 -10.016216 -0.036074085 -0.29742061 0.24594067 -0.056742319 -10.016216 0 1173100 -10.016218 -10.016218 -0.009170988 0.011580617 -0.038731184 -0.00036239737 -10.016218 0 1173200 -10.016218 -10.016218 0.03496108 0.0060067573 0.07260805 0.026268434 -10.016218 0 1173300 -10.016218 -10.016218 0.0018054979 0.0033851763 0.0042828843 -0.0022515669 -10.016218 0 1173400 -10.016218 -10.016218 0.00038877543 0.0013727791 0.0019312598 -0.0021377126 -10.016218 0 1173500 -10.016218 -10.016218 -5.2450796e-05 0.00012978706 0.00023846468 -0.00052560413 -10.016218 0 1173503 -10.016218 -10.016218 -0.0011629063 -0.0012217831 -0.0012116022 -0.0010553336 -10.016218 0 Loop time of 4.82902 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0158209075 -10.0162182812 -10.0162182812 Force two-norm initial, final = 0.0712235 5.30667e-06 Force max component initial, final = 0.0693593 3.20117e-06 Final line search alpha, max atom move = 1 3.20117e-06 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6646 | 4.6646 | 4.6646 | 0.0 | 96.59 Neigh | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.49 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.1045 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 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 : 1173503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173503 -10.019208 -10.019208 -5.8788979 -3.19686 2.0143921 -16.454226 -10.019208 0 1173600 -10.019354 -10.019354 -0.026524664 -0.24132879 0.30739655 -0.14564176 -10.019354 0 1173700 -10.019354 -10.019354 -0.076935468 -0.074367817 -0.10057394 -0.055864644 -10.019354 0 1173800 -10.019354 -10.019354 -0.041550842 -0.029499429 -0.04387209 -0.051281006 -10.019354 0 1173900 -10.019354 -10.019354 -0.00077340693 -0.0011052085 -0.001066674 -0.00014833836 -10.019354 0 1174000 -10.019354 -10.019354 -0.00040372944 -0.00046993782 -0.00036919031 -0.0003720602 -10.019354 0 1174100 -10.019354 -10.019354 -2.8472808e-05 -4.2731383e-05 -3.8656246e-05 -4.0307959e-06 -10.019354 0 1174139 -10.019354 -10.019354 1.9082501e-06 3.4027913e-06 2.8535157e-06 -5.3155652e-07 -10.019354 0 Loop time of 4.83928 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 = -10.0192079118 -10.0193541208 -10.0193541208 Force two-norm initial, final = 0.0452467 1.42725e-08 Force max component initial, final = 0.0431149 8.91434e-09 Final line search alpha, max atom move = 1 8.91434e-09 Iterations, force evaluations = 636 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6819 | 4.6819 | 4.6819 | 0.0 | 96.75 Neigh | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.31 Comm | 0.035292 | 0.035292 | 0.035292 | 0.0 | 0.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1063 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1174139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174139 -10.019888 -10.019888 -1.1700289 -4.2901562 3.5118159 -2.7317463 -10.019888 0 1174200 -10.019893 -10.019893 -0.027047816 -0.057566187 0.071615755 -0.095193016 -10.019893 0 1174300 -10.019893 -10.019893 0.0013527873 0.0016666494 0.0011169362 0.0012747764 -10.019893 0 1174400 -10.019893 -10.019893 -0.00090703 -0.0013559806 -0.0010744618 -0.00029064763 -10.019893 0 1174500 -10.019893 -10.019893 0.00029407611 0.0012855955 -0.0011140699 0.00071070277 -10.019893 0 1174600 -10.019893 -10.019893 0.00013571675 0.00015201765 0.00013897265 0.00011615997 -10.019893 0 1174700 -10.019893 -10.019893 2.4458244e-06 3.0749788e-06 2.0794263e-06 2.1830681e-06 -10.019893 0 1174800 -10.019893 -10.019893 5.2179909e-08 -9.1798854e-10 9.1054026e-08 6.640369e-08 -10.019893 0 1174900 -10.019893 -10.019893 -7.738651e-10 1.2455467e-08 -1.9839412e-09 -1.2793122e-08 -10.019893 0 1174906 -10.019893 -10.019893 -3.6773639e-09 -9.9615353e-10 -9.5845339e-09 -4.514044e-10 -10.019893 0 Loop time of 5.95318 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 = -10.0198878651 -10.0198927155 -10.0198927155 Force two-norm initial, final = 0.0162715 2.67494e-11 Force max component initial, final = 0.011239 2.51054e-11 Final line search alpha, max atom move = 1 2.51054e-11 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7742 | 5.7742 | 5.7742 | 0.0 | 96.99 Neigh | 0.0043464 | 0.0043464 | 0.0043464 | 0.0 | 0.07 Comm | 0.042463 | 0.042463 | 0.042463 | 0.0 | 0.71 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.02 Other | | 0.131 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1174906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174906 -10.017909 -10.017909 3.5430399 -5.1230785 4.7784045 10.973794 -10.017909 0 1175000 -10.017971 -10.017971 -0.018949939 -0.096997943 0.20216535 -0.16201723 -10.017971 0 1175100 -10.017971 -10.017971 0.017488821 0.030955793 -0.019156989 0.040667661 -10.017971 0 1175200 -10.017971 -10.017971 -0.00063406294 -0.00063273185 0.00047347177 -0.0017429287 -10.017971 0 1175300 -10.017971 -10.017971 -0.0010012556 -0.00056714738 -0.00029079547 -0.002145824 -10.017971 0 1175400 -10.017971 -10.017971 6.7449439e-06 2.4370868e-05 2.8757202e-05 -3.2893238e-05 -10.017971 0 1175500 -10.017971 -10.017971 1.6710246e-06 7.1630076e-07 1.1827561e-06 3.1140169e-06 -10.017971 0 1175600 -10.017971 -10.017971 -2.0542487e-06 -2.0697807e-06 -1.2087922e-06 -2.8841731e-06 -10.017971 0 1175612 -10.017971 -10.017971 -6.2119276e-10 -3.6420317e-08 2.9872875e-08 4.6838633e-09 -10.017971 0 Loop time of 5.56824 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 = -10.0179089377 -10.0179707567 -10.0179707567 Force two-norm initial, final = 0.0347041 4.18433e-10 Force max component initial, final = 0.0287471 9.54344e-11 Final line search alpha, max atom move = 0.5 4.77172e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3953 | 5.3953 | 5.3953 | 0.0 | 96.89 Neigh | 0.009567 | 0.009567 | 0.009567 | 0.0 | 0.17 Comm | 0.039794 | 0.039794 | 0.039794 | 0.0 | 0.71 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.1225 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1175612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175612 -10.014081 -10.014081 7.3232518 -5.0885105 5.658431 21.399835 -10.014081 0 1175700 -10.014301 -10.014301 -0.48371159 0.37875676 -1.0342125 -0.79567907 -10.014301 0 1175800 -10.014303 -10.014303 0.022862123 0.015338728 0.073806347 -0.020558708 -10.014303 0 1175900 -10.014303 -10.014303 0.015147395 0.04875639 0.07131079 -0.074624995 -10.014303 0 1176000 -10.014303 -10.014303 0.0016958619 0.001359488 0.0013546222 0.0023734755 -10.014303 0 1176100 -10.014303 -10.014303 0.00032278875 0.00010698298 0.00015952679 0.00070185648 -10.014303 0 1176200 -10.014303 -10.014303 0.00013927969 -1.8876627e-05 1.6228672e-05 0.00042048701 -10.014303 0 1176204 -10.014303 -10.014303 -6.5016415e-06 -6.2153787e-05 -2.9341701e-06 4.5583033e-05 -10.014303 0 Loop time of 4.56338 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.014081097 -10.0143033791 -10.0143033791 Force two-norm initial, final = 0.0608139 2.33946e-07 Force max component initial, final = 0.0560662 1.62909e-07 Final line search alpha, max atom move = 1 1.62909e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4111 | 4.4111 | 4.4111 | 0.0 | 96.66 Neigh | 0.016083 | 0.016083 | 0.016083 | 0.0 | 0.35 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.73 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.02 Other | | 0.102 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 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 : 1176204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176204 -10.009405 -10.009405 9.1394747 -5.2892158 5.7437595 26.96388 -10.009405 0 1176300 -10.009738 -10.009738 -0.058076189 0.23478946 0.076815973 -0.485834 -10.009738 0 1176400 -10.009744 -10.009744 -0.29044987 -0.039874987 -0.37603358 -0.45544104 -10.009744 0 1176500 -10.009745 -10.009745 0.35684697 0.13089961 0.33568767 0.60395363 -10.009745 0 1176600 -10.009749 -10.009749 0.018548743 0.041248194 -0.029401017 0.043799053 -10.009749 0 1176700 -10.009749 -10.009749 7.8654119e-05 -0.0052145046 0.0026277162 0.0028227507 -10.009749 0 1176800 -10.009749 -10.009749 0.00070552869 -7.542626e-05 0.00021519197 0.0019768204 -10.009749 0 1176877 -10.009749 -10.009749 -0.00019944621 -0.00018856172 -0.00035027177 -5.9505143e-05 -10.009749 0 Loop time of 5.14216 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0094054988 -10.0097494431 -10.0097494431 Force two-norm initial, final = 0.0752407 1.06268e-06 Force max component initial, final = 0.0706613 9.18131e-07 Final line search alpha, max atom move = 1 9.18131e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9706 | 4.9706 | 4.9706 | 0.0 | 96.66 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 0.38 Comm | 0.037761 | 0.037761 | 0.037761 | 0.0 | 0.73 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.1131 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 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 : 1176877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176877 -10.004668 -10.004668 9.5757692 -4.9242508 5.3402887 28.31127 -10.004668 0 1176900 -10.004999 -10.004999 3.1795323 1.2259936 4.544701 3.7679022 -10.004999 0 1177000 -10.005039 -10.005039 0.082627659 0.11888225 0.16394892 -0.034948197 -10.005039 0 1177100 -10.005039 -10.005039 -0.044118246 0.018324859 -0.075988303 -0.074691292 -10.005039 0 1177200 -10.005039 -10.005039 0.055437477 0.11408434 -0.026196762 0.078424854 -10.005039 0 1177300 -10.005039 -10.005039 -0.0012453244 -0.0014206639 0.00029389993 -0.0026092093 -10.005039 0 1177400 -10.005039 -10.005039 9.731051e-05 5.8684125e-05 0.00014593251 8.7314894e-05 -10.005039 0 1177500 -10.005039 -10.005039 -1.4079999e-06 -3.233091e-06 -4.6718649e-06 3.6809562e-06 -10.005039 0 1177583 -10.005039 -10.005039 3.4418545e-08 2.482781e-08 4.678953e-08 3.1638296e-08 -10.005039 0 Loop time of 5.50367 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 = -10.0046675138 -10.0050389435 -10.0050389435 Force two-norm initial, final = 0.0783746 1.68417e-09 Force max component initial, final = 0.0742164 3.51789e-10 Final line search alpha, max atom move = 0.5 1.75894e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3213 | 5.3213 | 5.3213 | 0.0 | 96.69 Neigh | 0.020497 | 0.020497 | 0.020497 | 0.0 | 0.37 Comm | 0.040194 | 0.040194 | 0.040194 | 0.0 | 0.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.1207 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177583 -10.000304 -10.000304 9.1456088 -4.1519252 4.6800662 26.908686 -10.000304 0 1177600 -10.00059 -10.00059 4.7333501 9.2026494 2.1774567 2.8199441 -10.00059 0 1177700 -10.000634 -10.000634 -0.39613155 -0.75685238 -0.23983333 -0.19170893 -10.000634 0 1177800 -10.000634 -10.000634 -0.010094045 0.00018392149 -0.023605356 -0.0068607009 -10.000634 0 1177900 -10.000634 -10.000634 -0.0016367932 -0.0040321904 -0.0027268898 0.0018487006 -10.000634 0 1178000 -10.000634 -10.000634 0.0010880455 0.001588505 0.0035471277 -0.0018714963 -10.000634 0 1178100 -10.000634 -10.000634 3.0642628e-06 1.1441645e-05 6.6717414e-07 -2.9160311e-06 -10.000634 0 1178200 -10.000634 -10.000634 2.3075845e-08 2.1974821e-09 8.221162e-08 -1.5181567e-08 -10.000634 0 1178300 -10.000634 -10.000634 -3.6084908e-10 -4.804494e-10 4.5192346e-10 -1.0540213e-09 -10.000634 0 1178359 -10.000634 -10.000634 2.4557152e-11 3.182204e-11 3.5812105e-11 6.0373097e-12 -10.000634 0 Loop time of 5.99934 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 = -10.0003040387 -10.0006337346 -10.0006337346 Force two-norm initial, final = 0.0740755 1.80722e-13 Force max component initial, final = 0.0705636 9.39376e-14 Final line search alpha, max atom move = 1 9.39376e-14 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8041 | 5.8041 | 5.8041 | 0.0 | 96.75 Neigh | 0.018916 | 0.018916 | 0.018916 | 0.0 | 0.32 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 0.73 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.02 Other | | 0.1315 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178359 -9.9965637 -9.9965637 7.9555089 -3.5000471 3.8355418 23.531032 -9.9965637 0 1178400 -9.9968036 -9.9968036 1.0310116 2.70671 0.51655394 -0.13022917 -9.9968036 0 1178500 -9.9968149 -9.9968149 0.073253836 0.062193523 0.10268167 0.05488631 -9.9968149 0 1178600 -9.996815 -9.996815 0.0080083865 0.012172067 -0.028449298 0.040302391 -9.996815 0 1178700 -9.996815 -9.996815 -0.00011856772 0.0010135621 -0.006828727 0.0054594618 -9.996815 0 1178800 -9.996815 -9.996815 -0.001730227 -0.0014545793 -0.0039455264 0.00020942475 -9.996815 0 1178818 -9.996815 -9.996815 0.00080175406 0.0016213612 0.00067683557 0.00010706545 -9.996815 0 Loop time of 3.55358 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99656373495 -9.99681497874 -9.99681497874 Force two-norm initial, final = 0.0646108 4.62909e-06 Force max component initial, final = 0.0617269 4.25473e-06 Final line search alpha, max atom move = 1 4.25473e-06 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4322 | 3.4322 | 3.4322 | 0.0 | 96.58 Neigh | 0.017136 | 0.017136 | 0.017136 | 0.0 | 0.48 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.73 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.02 Other | | 0.07753 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1178818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178818 -9.9935551 -9.9935551 6.5073427 -2.7691654 3.0754071 19.215787 -9.9935551 0 1178900 -9.993722 -9.993722 0.42305759 0.16990462 0.44284379 0.65642435 -9.993722 0 1179000 -9.9937222 -9.9937222 -0.011880953 -0.01490477 -0.022697125 0.0019590353 -9.9937222 0 1179093 -9.9937222 -9.9937222 0.0001844747 0.0008168677 0.00053960145 -0.00080304505 -9.9937222 0 Loop time of 2.09444 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 = -9.9935550933 -9.99372218987 -9.99372218987 Force two-norm initial, final = 0.0526927 4.41151e-06 Force max component initial, final = 0.0504222 2.14409e-06 Final line search alpha, max atom move = 1 2.14409e-06 Iterations, force evaluations = 275 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0206 | 2.0206 | 2.0206 | 0.0 | 96.48 Neigh | 0.011671 | 0.011671 | 0.011671 | 0.0 | 0.56 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 0.75 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.02 Other | | 0.04594 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1179093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179093 -9.991326 -9.991326 4.8151517 -2.0192998 2.2463154 14.21844 -9.991326 0 1179100 -9.9913878 -9.9913878 0.32408212 -0.037519022 1.3823573 -0.37259191 -9.9913878 0 1179200 -9.9914188 -9.9914188 0.023562892 -0.10993514 0.11100085 0.069622976 -9.9914188 0 1179300 -9.991419 -9.991419 0.0043879507 0.0047214498 0.013584311 -0.0051419084 -9.991419 0 1179400 -9.991419 -9.991419 0.002038354 0.0076318607 0.0053645064 -0.0068813051 -9.991419 0 1179500 -9.991419 -9.991419 -0.00020697496 6.8074028e-05 0.0016248762 -0.0023138751 -9.991419 0 1179527 -9.991419 -9.991419 0.00010590274 0.00021557421 0.0018081092 -0.0017059752 -9.991419 0 Loop time of 3.3249 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99132604059 -9.99141900471 -9.99141900471 Force two-norm initial, final = 0.0389728 6.90671e-06 Force max component initial, final = 0.0373185 4.74647e-06 Final line search alpha, max atom move = 1 4.74647e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.215 | 3.215 | 3.215 | 0.0 | 96.69 Neigh | 0.01117 | 0.01117 | 0.01117 | 0.0 | 0.34 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 0.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.01 Other | | 0.07364 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1179527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179527 -9.9898957 -9.9898957 3.2051514 -1.2642957 1.4150981 9.4646518 -9.9898957 0 1179600 -9.9899351 -9.9899351 -0.014350322 -0.0043859258 -0.065346471 0.02668143 -9.9899351 0 1179700 -9.9899354 -9.9899354 -0.010033664 0.00035724988 -0.016443699 -0.014014544 -9.9899354 0 1179800 -9.9899354 -9.9899354 9.393504e-05 0.0014696292 -0.00041088833 -0.00077693574 -9.9899354 0 1179900 -9.9899354 -9.9899354 0.0028324079 0.0045396481 0.0014256707 0.0025319048 -9.9899354 0 1180000 -9.9899354 -9.9899354 6.6623652e-05 -0.00015686456 0.00033789847 1.8837046e-05 -9.9899354 0 1180100 -9.9899354 -9.9899354 2.5199629e-05 2.5140906e-05 2.6529146e-05 2.3928836e-05 -9.9899354 0 1180200 -9.9899354 -9.9899354 1.0026707e-07 5.2111566e-07 -3.2959529e-07 1.0928085e-07 -9.9899354 0 1180300 -9.9899354 -9.9899354 -5.1676092e-08 -1.230344e-07 1.8680537e-08 -5.067441e-08 -9.9899354 0 1180400 -9.9899354 -9.9899354 -3.8492118e-08 -4.2363184e-08 -3.5676612e-08 -3.7436558e-08 -9.9899354 0 1180488 -9.9899354 -9.9899354 -1.9148857e-08 -5.6725726e-09 -3.3367382e-08 -1.8406616e-08 -9.9899354 0 Loop time of 7.44662 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98989574305 -9.98993536924 -9.98993536924 Force two-norm initial, final = 0.0258485 1.02134e-10 Force max component initial, final = 0.0248462 8.76049e-11 Final line search alpha, max atom move = 1 8.76049e-11 Iterations, force evaluations = 961 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2178 | 7.2178 | 7.2178 | 0.0 | 96.93 Neigh | 0.0083079 | 0.0083079 | 0.0083079 | 0.0 | 0.11 Comm | 0.054472 | 0.054472 | 0.054472 | 0.0 | 0.73 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.02 Other | | 0.1647 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1180488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180488 -9.98927 -9.98927 1.2766995 -0.71223266 0.57062402 3.9717073 -9.98927 0 1180500 -9.9892761 -9.9892761 0.1390938 0.039933834 0.32514073 0.052206843 -9.9892761 0 1180600 -9.9892775 -9.9892775 -0.004468352 -0.028111794 0.0016144253 0.013092313 -9.9892775 0 1180700 -9.9892775 -9.9892775 -0.00089238573 -0.00041202409 0.0062770271 -0.0085421601 -9.9892775 0 1180800 -9.9892775 -9.9892775 -0.00093613851 0.00044491456 -0.0075182705 0.0042649404 -9.9892775 0 1180900 -9.9892776 -9.9892776 -0.00079889744 0.0018220587 -0.00085539779 -0.0033633532 -9.9892776 0 1181000 -9.9892776 -9.9892776 2.2475247e-05 2.1074537e-05 2.9550072e-05 1.6801132e-05 -9.9892776 0 1181027 -9.9892776 -9.9892776 1.4836071e-05 3.1206982e-05 -3.3003665e-05 4.6304896e-05 -9.9892776 0 Loop time of 4.18016 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98926996838 -9.98927755062 -9.98927755062 Force two-norm initial, final = 0.0109302 1.74784e-07 Force max component initial, final = 0.0104277 1.21573e-07 Final line search alpha, max atom move = 1 1.21573e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0525 | 4.0525 | 4.0525 | 0.0 | 96.95 Neigh | 0.0044091 | 0.0044091 | 0.0044091 | 0.0 | 0.11 Comm | 0.029972 | 0.029972 | 0.029972 | 0.0 | 0.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.02 Other | | 0.09242 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1181027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181027 -9.9894469 -9.9894469 -0.32854857 0.12620014 -0.12789503 -0.98395082 -9.9894469 0 1181100 -9.9894474 -9.9894474 -0.025828135 -0.053361995 -0.0083677431 -0.015754667 -9.9894474 0 1181200 -9.9894474 -9.9894474 0.0014867007 0.003139706 -0.00044664361 0.0017670397 -9.9894474 0 1181300 -9.9894474 -9.9894474 0.0014131928 0.0010177766 0.0006395489 0.0025822529 -9.9894474 0 1181400 -9.9894474 -9.9894474 0.00036116264 1.6509284e-05 0.00012413918 0.00094283944 -9.9894474 0 1181500 -9.9894474 -9.9894474 0.00078702236 0.00094030154 0.00087491166 0.00054585387 -9.9894474 0 1181575 -9.9894474 -9.9894474 -0.00012111359 -0.00023818557 -0.00020292776 7.7772554e-05 -9.9894474 0 Loop time of 4.15105 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 = -9.98944689825 -9.98944735654 -9.98944735654 Force two-norm initial, final = 0.00268101 8.88483e-07 Force max component initial, final = 0.00258349 6.25379e-07 Final line search alpha, max atom move = 1 6.25379e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0286 | 4.0286 | 4.0286 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029639 | 0.029639 | 0.029639 | 0.0 | 0.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.02 Other | | 0.09199 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181575 -9.990431 -9.990431 -1.8591442 1.0838706 -0.86239309 -5.79891 -9.990431 0 1181600 -9.990446 -9.990446 -0.040185751 -0.070458864 0.10571965 -0.15581804 -9.990446 0 1181700 -9.9904475 -9.9904475 0.030105359 0.098966769 -0.028523696 0.019873005 -9.9904475 0 1181800 -9.9904475 -9.9904475 0.006040264 0.014788479 -0.006236042 0.0095683544 -9.9904475 0 1181900 -9.9904475 -9.9904475 0.0015530608 0.0084651084 -0.00075430871 -0.0030516172 -9.9904475 0 1182000 -9.9904475 -9.9904475 2.1118009e-05 -0.00048400714 0.00023644898 0.00031091218 -9.9904475 0 1182064 -9.9904475 -9.9904475 0.00019816885 -0.00039777429 0.00031444115 0.00067783969 -9.9904475 0 Loop time of 3.78082 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99043098385 -9.99044753528 -9.99044753528 Force two-norm initial, final = 0.0159838 2.22749e-06 Force max component initial, final = 0.0152256 1.77975e-06 Final line search alpha, max atom move = 1 1.77975e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6674 | 3.6674 | 3.6674 | 0.0 | 97.00 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.05 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 0.71 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.02 Other | | 0.08371 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1182064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182064 -9.9922189 -9.9922189 -3.684106 1.4254958 -1.5331993 -10.944614 -9.9922189 0 1182100 -9.9922721 -9.9922721 0.022133697 0.021161269 0.035851584 0.009388238 -9.9922721 0 1182200 -9.9922753 -9.9922753 0.00065301129 0.0029321245 0.008362477 -0.0093355676 -9.9922753 0 1182300 -9.9922753 -9.9922753 0.00068692177 0.0091657905 0.0082354841 -0.015340509 -9.9922753 0 1182400 -9.9922753 -9.9922753 -0.0090864218 -0.007025656 -0.010061326 -0.010172283 -9.9922753 0 1182500 -9.9922753 -9.9922753 0.00034388034 0.0017598444 0.00070374445 -0.0014319478 -9.9922753 0 1182600 -9.9922753 -9.9922753 -2.2144983e-06 -1.9777087e-06 1.8829182e-07 -4.8540781e-06 -9.9922753 0 1182700 -9.9922753 -9.9922753 -8.6515536e-07 -1.3268828e-06 -1.1468126e-06 -1.2177066e-07 -9.9922753 0 1182800 -9.9922753 -9.9922753 9.7501125e-09 6.7004254e-09 1.3162074e-08 9.3878377e-09 -9.9922753 0 1182900 -9.9922753 -9.9922753 -1.3566482e-09 -2.6235078e-09 -1.560814e-09 1.1437726e-10 -9.9922753 0 1182959 -9.9922753 -9.9922753 4.0242532e-09 3.1800394e-09 5.7704813e-09 3.1222388e-09 -9.9922753 0 Loop time of 6.97494 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99221893215 -9.99227534514 -9.99227534514 Force two-norm initial, final = 0.0298359 1.91814e-11 Force max component initial, final = 0.0287339 1.51476e-11 Final line search alpha, max atom move = 1 1.51476e-11 Iterations, force evaluations = 895 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7581 | 6.7581 | 6.7581 | 0.0 | 96.89 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 0.17 Comm | 0.050287 | 0.050287 | 0.050287 | 0.0 | 0.72 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.02 Other | | 0.1534 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182959 -9.9947971 -9.9947971 -5.0032413 2.1723202 -2.271426 -14.910618 -9.9947971 0 1183000 -9.9949058 -9.9949058 -0.14130403 0.59287086 -1.5488363 0.53205335 -9.9949058 0 1183100 -9.9949103 -9.9949103 -0.0083789343 -0.0034627617 -0.01371017 -0.0079638715 -9.9949103 0 1183200 -9.9949103 -9.9949103 -0.019416933 -0.051234288 -7.2322049e-05 -0.0069441895 -9.9949103 0 1183300 -9.9949103 -9.9949103 -0.0047483714 -0.0014284354 -0.0085655323 -0.0042511465 -9.9949103 0 1183400 -9.9949103 -9.9949103 -0.0013531126 -0.0018901974 -0.00094482345 -0.0012243168 -9.9949103 0 1183500 -9.9949103 -9.9949103 -2.1759646e-05 -5.0724991e-05 -1.0322788e-06 -1.3521668e-05 -9.9949103 0 1183550 -9.9949103 -9.9949103 -1.022138e-06 -2.7510244e-06 7.5013304e-07 -1.0655226e-06 -9.9949103 0 Loop time of 4.51968 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 = -9.99479711844 -9.99491030472 -9.99491030472 Force two-norm initial, final = 0.0408569 9.83832e-09 Force max component initial, final = 0.0391401 7.21959e-09 Final line search alpha, max atom move = 1 7.21959e-09 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3812 | 4.3812 | 4.3812 | 0.0 | 96.94 Neigh | 0.0070355 | 0.0070355 | 0.0070355 | 0.0 | 0.16 Comm | 0.032367 | 0.032367 | 0.032367 | 0.0 | 0.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.02 Other | | 0.09822 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183550 -9.9981297 -9.9981297 -6.4154654 2.6687723 -3.0030788 -18.91209 -9.9981297 0 1183600 -9.9983093 -9.9983093 0.12178377 -0.13600262 0.25805345 0.24330049 -9.9983093 0 1183700 -9.9983149 -9.9983149 0.050040949 0.035866548 0.052881636 0.061374662 -9.9983149 0 1183800 -9.9983153 -9.9983153 -0.029866879 -0.061510238 -0.025564007 -0.0025263928 -9.9983153 0 1183900 -9.9983154 -9.9983154 -0.069753814 -0.082506622 -0.013664011 -0.11309081 -9.9983154 0 1184000 -9.9983154 -9.9983154 -0.0085294195 -0.010997915 -0.026151268 0.011560924 -9.9983154 0 1184100 -9.9983155 -9.9983155 0.0011102521 -4.5969494e-05 0.00074260329 0.0026341226 -9.9983155 0 1184200 -9.9983155 -9.9983155 0.00020206657 0.00018337182 0.00021528532 0.00020754258 -9.9983155 0 1184300 -9.9983155 -9.9983155 3.5560131e-07 -7.8987323e-07 2.0127228e-06 -1.5604568e-07 -9.9983155 0 1184303 -9.9983155 -9.9983155 -4.848276e-06 6.0451361e-06 -4.7752127e-06 -1.5814751e-05 -9.9983155 0 Loop time of 5.7884 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99812973655 -9.99831545028 -9.99831545028 Force two-norm initial, final = 0.0518367 4.6254e-08 Force max component initial, final = 0.0496333 4.15054e-08 Final line search alpha, max atom move = 1 4.15054e-08 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.595 | 5.595 | 5.595 | 0.0 | 96.66 Neigh | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.38 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.02 Other | | 0.1277 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184303 -10.00214 -10.00214 -7.4821684 3.3154667 -3.6120675 -22.149904 -10.00214 0 1184400 -10.002383 -10.002383 -0.24553766 -0.58959021 0.13573293 -0.28275571 -10.002383 0 1184500 -10.002392 -10.002392 -0.18898823 -0.39106875 -0.11580597 -0.060089969 -10.002392 0 1184600 -10.002395 -10.002395 -0.15669559 -0.17260204 0.067044945 -0.36452966 -10.002395 0 1184700 -10.002401 -10.002401 0.15118874 0.129793 0.23165676 0.092116451 -10.002401 0 1184800 -10.002401 -10.002401 -0.006124615 -0.0059352553 -0.015646484 0.0032078941 -10.002401 0 1184900 -10.002401 -10.002401 0.0002342214 0.00019269345 0.00046533349 4.4637276e-05 -10.002401 0 1185000 -10.002401 -10.002401 -1.6287519e-05 -4.365569e-05 -4.8800201e-05 4.3593335e-05 -10.002401 0 1185009 -10.002401 -10.002401 -1.8801417e-08 -3.4208286e-08 3.5426322e-08 -5.7622288e-08 -10.002401 0 Loop time of 5.43671 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 = -10.0021401666 -10.0024011353 -10.0024011353 Force two-norm initial, final = 0.0608265 1.82072e-08 Force max component initial, final = 0.058115 2.97394e-09 Final line search alpha, max atom move = 0.5 1.48697e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2612 | 5.2612 | 5.2612 | 0.0 | 96.77 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 0.27 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 0.73 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.1199 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185009 -10.006659 -10.006659 -8.2452911 3.8351679 -4.2524981 -24.318543 -10.006659 0 1185100 -10.006979 -10.006979 -0.2477835 -0.46308875 -0.34129778 0.061036021 -10.006979 0 1185200 -10.00698 -10.00698 -0.0053107261 0.010580444 -0.0171773 -0.0093353227 -10.00698 0 1185300 -10.00698 -10.00698 -0.00014754098 -0.00059296271 0.00017640117 -2.6061399e-05 -10.00698 0 1185311 -10.00698 -10.00698 7.1078331e-05 0.00031623612 -0.00020440366 0.00010140253 -10.00698 0 Loop time of 2.38565 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0066588511 -10.0069801709 -10.0069801709 Force two-norm initial, final = 0.0669831 1.48074e-06 Force max component initial, final = 0.0637848 8.29078e-07 Final line search alpha, max atom move = 1 8.29078e-07 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2825 | 2.2825 | 2.2825 | 0.0 | 95.68 Neigh | 0.031912 | 0.031912 | 0.031912 | 0.0 | 1.34 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 0.79 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.05188 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 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 : 1185311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185311 -10.011366 -10.011366 -8.4960997 4.1666635 -4.8149842 -24.839978 -10.011366 0 1185400 -10.011696 -10.011696 0.034897368 0.16910236 -0.2603663 0.19595605 -10.011696 0 1185500 -10.011702 -10.011702 0.11599031 0.030471024 0.0085460994 0.30895381 -10.011702 0 1185600 -10.011706 -10.011706 -0.023650824 0.42663997 -0.27682407 -0.22076837 -10.011706 0 1185700 -10.011707 -10.011707 0.014005283 0.013817324 0.04758256 -0.019384034 -10.011707 0 1185800 -10.011707 -10.011707 0.00045036687 0.0036023737 -0.004560162 0.0023088889 -10.011707 0 1185900 -10.011707 -10.011707 -3.9749841e-05 0.00018037167 -4.1948063e-05 -0.00025767313 -10.011707 0 1185913 -10.011707 -10.011707 -3.1134774e-05 -2.4408056e-05 -5.2800008e-05 -1.6196257e-05 -10.011707 0 Loop time of 4.66296 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0113664015 -10.0117069233 -10.0117069233 Force two-norm initial, final = 0.0687288 2.73828e-07 Force max component initial, final = 0.0651303 1.38405e-07 Final line search alpha, max atom move = 1 1.38405e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4912 | 4.4912 | 4.4912 | 0.0 | 96.32 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 0.72 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 0.75 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.1021 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185913 -10.015734 -10.015734 -7.6099283 4.5731917 -5.0321934 -22.370783 -10.015734 0 1186000 -10.016013 -10.016013 0.18575024 -0.21429697 0.34156892 0.42997877 -10.016013 0 1186100 -10.016014 -10.016014 -0.021242049 -0.037817384 -0.082536765 0.056628001 -10.016014 0 1186200 -10.016014 -10.016014 -0.032969858 -0.043382546 -0.050916025 -0.0046110032 -10.016014 0 1186300 -10.016014 -10.016014 -0.01482 -0.074040259 0.002622099 0.026958158 -10.016014 0 1186400 -10.016014 -10.016014 -0.0012344458 -0.00095435106 -0.0012923253 -0.0014566611 -10.016014 0 1186500 -10.016014 -10.016014 -6.504652e-05 0.00010069317 -8.3632306e-06 -0.0002874695 -10.016014 0 1186600 -10.016014 -10.016014 6.5419802e-06 9.3318674e-06 1.1995576e-05 -1.701503e-06 -10.016014 0 1186620 -10.016014 -10.016014 -1.2427801e-08 -5.3636572e-08 -1.3398956e-08 2.9752125e-08 -10.016014 0 Loop time of 5.47941 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0157344108 -10.0160143036 -10.0160143036 Force two-norm initial, final = 0.0626521 5.32242e-09 Force max component initial, final = 0.0586357 1.31467e-09 Final line search alpha, max atom move = 0.5 6.57336e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3004 | 5.3004 | 5.3004 | 0.0 | 96.73 Neigh | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.32 Comm | 0.039885 | 0.039885 | 0.039885 | 0.0 | 0.73 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.01 Other | | 0.1208 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 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 : 1186620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186620 -10.018947 -10.018947 -5.4624746 4.7106645 -4.9231706 -16.174918 -10.018947 0 1186700 -10.019093 -10.019093 -0.015936386 -0.037698273 0.024709654 -0.034820538 -10.019093 0 1186800 -10.019093 -10.019093 0.00016827525 1.2838452e-05 0.0051334397 -0.0046414524 -10.019093 0 1186900 -10.019093 -10.019093 -0.0002586352 8.9995064e-05 -0.00028381947 -0.00058208119 -10.019093 0 1186975 -10.019093 -10.019093 8.7427979e-09 -1.4368747e-06 8.6415204e-07 5.9895106e-07 -10.019093 0 Loop time of 2.76659 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0189465319 -10.0190933884 -10.0190933884 Force two-norm initial, final = 0.046962 5.9057e-08 Force max component initial, final = 0.0423832 1.33988e-08 Final line search alpha, max atom move = 0.5 6.69941e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 96.56 Neigh | 0.013247 | 0.013247 | 0.013247 | 0.0 | 0.48 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 0.74 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.02 Other | | 0.06098 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 13 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 : 1186975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186975 -10.020077 -10.020077 -1.824724 4.5626561 -4.2949264 -5.7419017 -10.020077 0 1187000 -10.020094 -10.020094 0.050840337 0.059236977 0.078955549 0.014328485 -10.020094 0 1187100 -10.020095 -10.020095 0.003031972 0.0028787374 0.00097417781 0.0052430007 -10.020095 0 1187200 -10.020095 -10.020095 -0.0022987479 -0.0029721469 -0.0038123834 -0.00011171337 -10.020095 0 1187300 -10.020095 -10.020095 2.5121162e-05 0.00021175371 0.00013911707 -0.0002755073 -10.020095 0 1187340 -10.020095 -10.020095 -2.7438639e-08 -1.3734929e-07 1.3113312e-07 -7.6099751e-08 -10.020095 0 Loop time of 2.8323 on 1 procs for 365 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 = -10.0200767404 -10.0200952568 -10.0200952568 Force two-norm initial, final = 0.0225078 9.82257e-09 Force max component initial, final = 0.0150424 2.0149e-09 Final line search alpha, max atom move = 0.5 1.00745e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7451 | 2.7451 | 2.7451 | 0.0 | 96.92 Neigh | 0.004035 | 0.004035 | 0.004035 | 0.0 | 0.14 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.02 Other | | 0.06185 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 1187340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187340 -10.018457 -10.018457 3.1426077 4.0002832 -3.1356484 8.5631882 -10.018457 0 1187400 -10.018494 -10.018494 -0.58289553 -0.36880693 -0.78626514 -0.59361451 -10.018494 0 1187500 -10.018495 -10.018495 0.04990678 0.056496713 0.059135692 0.034087935 -10.018495 0 1187600 -10.018495 -10.018495 -0.011752804 -0.015070429 -0.0086514444 -0.011536538 -10.018495 0 1187700 -10.018495 -10.018495 0.0032425057 0.0027855466 0.0036434798 0.0032984908 -10.018495 0 1187800 -10.018495 -10.018495 0.0013998452 0.0029640192 0.00037136206 0.00086415449 -10.018495 0 1187900 -10.018495 -10.018495 -0.0029156146 -0.0040544389 0.00061798128 -0.0053103863 -10.018495 0 1187953 -10.018495 -10.018495 0.0002092582 0.00010025763 5.103663e-05 0.00047648033 -10.018495 0 Loop time of 4.71165 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0184566822 -10.0184947328 -10.0184947328 Force two-norm initial, final = 0.0265733 1.29583e-06 Force max component initial, final = 0.0224321 1.24816e-06 Final line search alpha, max atom move = 1 1.24816e-06 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5705 | 4.5705 | 4.5705 | 0.0 | 97.00 Neigh | 0.0042837 | 0.0042837 | 0.0042837 | 0.0 | 0.09 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 0.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1025 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 1187953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187953 -10.014179 -10.014179 8.2356795 3.0321971 -1.7796412 23.454483 -10.014179 0 1188000 -10.014429 -10.014429 -0.24685204 -0.54483717 -0.30671879 0.11099985 -10.014429 0 1188100 -10.01444 -10.01444 -0.041014806 -0.055341632 0.02687563 -0.094578416 -10.01444 0 1188200 -10.014441 -10.014441 -0.0024063232 -0.01558831 0.020139173 -0.011769832 -10.014441 0 1188300 -10.014441 -10.014441 -0.0081373793 -0.01151814 -0.012420597 -0.00047340115 -10.014441 0 1188400 -10.014441 -10.014441 -0.0012932009 0.0021715535 -0.0027002778 -0.0033508783 -10.014441 0 1188500 -10.014441 -10.014441 -0.00082092277 -0.0014144356 -0.0017915176 0.0007431849 -10.014441 0 1188600 -10.014441 -10.014441 2.1491996e-05 2.0315094e-06 4.4573764e-05 1.7870716e-05 -10.014441 0 1188659 -10.014441 -10.014441 -1.53401e-09 1.6938154e-08 -1.0453805e-08 -1.1086379e-08 -10.014441 0 Loop time of 5.49561 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 = -10.0141786341 -10.014440618 -10.014440618 Force two-norm initial, final = 0.0636227 6.45886e-09 Force max component initial, final = 0.0614478 1.66031e-09 Final line search alpha, max atom move = 0.5 8.30153e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3205 | 5.3205 | 5.3205 | 0.0 | 96.81 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 0.24 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 0.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1188659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188659 -10.008118 -10.008118 11.907232 1.6012851 -0.5347258 34.655138 -10.008118 0 1188700 -10.008642 -10.008642 -0.88182264 -0.66406579 0.35246337 -2.3338655 -10.008642 0 1188800 -10.008668 -10.008668 -0.030572319 -0.069956952 -0.099757724 0.07799772 -10.008668 0 1188900 -10.008668 -10.008668 0.03553004 -0.0194936 -0.029663829 0.15574755 -10.008668 0 1189000 -10.008669 -10.008669 -0.041498709 -0.023949913 -0.02906009 -0.071486123 -10.008669 0 1189100 -10.00867 -10.00867 -0.0041807559 0.013389171 0.029757619 -0.055689057 -10.00867 0 1189200 -10.00867 -10.00867 -0.0038501372 -0.0087296516 0.007528228 -0.010348988 -10.00867 0 1189300 -10.00867 -10.00867 0.0027905467 -0.0017574285 -0.00016082426 0.010289893 -10.00867 0 1189400 -10.00867 -10.00867 -0.0016077292 -0.0051222042 0.00048277094 -0.00018375429 -10.00867 0 1189500 -10.00867 -10.00867 -1.4326311e-05 -9.3443493e-06 -2.5047532e-05 -8.5870503e-06 -10.00867 0 1189600 -10.00867 -10.00867 -3.0372682e-05 5.1774475e-07 -5.3792027e-05 -3.7843764e-05 -10.00867 0 1189696 -10.00867 -10.00867 -2.1523284e-08 5.3531267e-09 -3.1377313e-08 -3.8545665e-08 -10.00867 0 Loop time of 8.08703 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 = -10.0081177093 -10.0086698629 -10.0086698629 Force two-norm initial, final = 0.0931598 1.66234e-10 Force max component initial, final = 0.0908177 1.01005e-10 Final line search alpha, max atom move = 1 1.01005e-10 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8144 | 7.8144 | 7.8144 | 0.0 | 96.63 Neigh | 0.034938 | 0.034938 | 0.034938 | 0.0 | 0.43 Comm | 0.059096 | 0.059096 | 0.059096 | 0.0 | 0.73 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.1772 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189696 -10.001334 -10.001334 14.045615 0.27804032 0.54851469 41.310291 -10.001334 0 1189700 -10.001451 -10.001451 -21.163614 -36.073572 -38.579424 11.162154 -10.001451 0 1189800 -10.002072 -10.002072 -0.45838676 0.21870049 -0.53525163 -1.0586091 -10.002072 0 1189900 -10.002078 -10.002078 -0.00045054447 -0.031467697 0.50375397 -0.47363791 -10.002078 0 1190000 -10.002081 -10.002081 0.32627515 0.13309144 0.20677206 0.63896195 -10.002081 0 1190100 -10.002083 -10.002083 0.30313321 0.10205845 0.25832472 0.54901647 -10.002083 0 1190200 -10.002084 -10.002084 0.04287931 -0.050563985 0.22863572 -0.049433804 -10.002084 0 1190300 -10.002084 -10.002084 0.027033641 -0.077484468 0.076778095 0.081807295 -10.002084 0 1190400 -10.002084 -10.002084 0.051609599 -0.058433114 0.06888818 0.14437373 -10.002084 0 1190500 -10.002084 -10.002084 -0.00044053681 -0.0022833933 0.00037536225 0.00058642061 -10.002084 0 1190600 -10.002084 -10.002084 -3.893027e-05 -3.9641427e-05 4.4838673e-05 -0.00012198805 -10.002084 0 1190673 -10.002084 -10.002084 2.2927716e-05 5.9063812e-06 1.6594625e-05 4.6282142e-05 -10.002084 0 Loop time of 7.50979 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0013343902 -10.0020839809 -10.0020839809 Force two-norm initial, final = 0.110902 1.31455e-07 Force max component initial, final = 0.108302 1.21328e-07 Final line search alpha, max atom move = 1 1.21328e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2612 | 7.2612 | 7.2612 | 0.0 | 96.69 Neigh | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.36 Comm | 0.055033 | 0.055033 | 0.055033 | 0.0 | 0.73 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.02 Other | | 0.1649 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 25 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 : 1190673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190673 -9.994625 -9.994625 14.132627 -1.3439341 0.97596864 42.765847 -9.994625 0 1190700 -9.9953357 -9.9953357 -3.4908309 -10.339511 -2.9925812 2.8595992 -9.9953357 0 1190800 -9.9954127 -9.9954127 -0.078892167 -0.30800262 -0.28015384 0.35147996 -9.9954127 0 1190900 -9.9954144 -9.9954144 -0.025401237 0.10097761 -0.26617664 0.088995317 -9.9954144 0 1191000 -9.995415 -9.995415 0.18199441 0.23820393 0.05607671 0.25170258 -9.995415 0 1191100 -9.9954157 -9.9954157 0.0013822046 -0.00091436399 0.0067119141 -0.0016509362 -9.9954157 0 1191200 -9.9954157 -9.9954157 0.0012905234 0.002068232 0.00074653936 0.0010567988 -9.9954157 0 1191300 -9.9954157 -9.9954157 0.00086805521 0.0010097944 0.00058160453 0.0010127667 -9.9954157 0 1191379 -9.9954157 -9.9954157 -9.3000386e-07 -1.865679e-07 -1.0798565e-06 -1.5235872e-06 -9.9954157 0 Loop time of 5.49826 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 = -9.99462502618 -9.99541567336 -9.99541567336 Force two-norm initial, final = 0.114895 1.44311e-07 Force max component initial, final = 0.112173 3.82541e-08 Final line search alpha, max atom move = 0.5 1.91271e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3033 | 5.3033 | 5.3033 | 0.0 | 96.45 Neigh | 0.032284 | 0.032284 | 0.032284 | 0.0 | 0.59 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 0.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.02 Other | | 0.1206 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1191379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191379 -9.9884305 -9.9884305 13.714122 -1.8711594 1.342759 41.670768 -9.9884305 0 1191400 -9.9890651 -9.9890651 -7.9745554 -6.4308503 -2.6026513 -14.890165 -9.9890651 0 1191500 -9.9891564 -9.9891564 -0.85796041 -0.38682023 -2.9229395 0.73587845 -9.9891564 0 1191600 -9.9891584 -9.9891584 0.013160434 0.032368328 0.096118176 -0.089005202 -9.9891584 0 1191700 -9.9891585 -9.9891585 0.00057146142 -0.0032847062 -0.0030456002 0.0080446906 -9.9891585 0 1191744 -9.9891585 -9.9891585 2.0023602e-05 4.2354833e-05 -9.0896154e-06 2.6805588e-05 -9.9891585 0 Loop time of 2.91647 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98843051103 -9.98915847657 -9.98915847657 Force two-norm initial, final = 0.111967 3.66922e-07 Force max component initial, final = 0.109357 1.11221e-07 Final line search alpha, max atom move = 0.5 5.56103e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7964 | 2.7964 | 2.7964 | 0.0 | 95.88 Neigh | 0.033187 | 0.033187 | 0.033187 | 0.0 | 1.14 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 0.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.02 Other | | 0.06352 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1191744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191744 -9.9913724 -9.9913724 -4.3338278 -0.97158037 1.3078277 -13.337731 -9.9913724 0 1191800 -9.99146 -9.99146 1.1453873 1.5746404 0.7010149 1.1605066 -9.99146 0 1191900 -9.9914621 -9.9914621 -0.099074104 -0.10808391 -0.071941703 -0.1171967 -9.9914621 0 1192000 -9.9914624 -9.9914624 -0.038418059 0.0014098127 -0.026470582 -0.090193407 -9.9914624 0 1192100 -9.9914625 -9.9914625 0.0041790779 -0.074548522 0.13354436 -0.046458609 -9.9914625 0 1192200 -9.9914627 -9.9914627 -0.00086035257 0.029253121 -0.025463494 -0.0063706856 -9.9914627 0 1192300 -9.9914627 -9.9914627 -0.00075761529 -0.00028940567 -0.001242456 -0.00074098419 -9.9914627 0 1192400 -9.9914627 -9.9914627 1.758352e-06 2.7305915e-05 -3.2989135e-05 1.0958277e-05 -9.9914627 0 1192449 -9.9914627 -9.9914627 3.5219763e-07 3.4741074e-06 -1.3273159e-05 1.0855645e-05 -9.9914627 0 Loop time of 5.36149 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99137243174 -9.99146265272 -9.99146265272 Force two-norm initial, final = 0.0360543 5.43854e-08 Force max component initial, final = 0.0350204 3.48434e-08 Final line search alpha, max atom move = 0.5 1.74217e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1965 | 5.1965 | 5.1965 | 0.0 | 96.92 Neigh | 0.010372 | 0.010372 | 0.010372 | 0.0 | 0.19 Comm | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.71 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.1156 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1192449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192449 -9.9853085 -9.9853085 12.19367 -2.3127507 1.8156157 37.078145 -9.9853085 0 1192500 -9.9858736 -9.9858736 0.4725962 1.5534772 0.05889921 -0.19458778 -9.9858736 0 1192600 -9.9858922 -9.9858922 0.091464304 0.19816827 -0.02353459 0.099759229 -9.9858922 0 1192700 -9.9858923 -9.9858923 0.0035401798 0.0011671829 0.011205019 -0.0017516624 -9.9858923 0 1192800 -9.9858923 -9.9858923 0.00061651791 0.00049834314 0.00075919924 0.00059201136 -9.9858923 0 1192829 -9.9858923 -9.9858923 -1.1111143e-06 -2.6754827e-05 2.2203113e-05 1.2183712e-06 -9.9858923 0 Loop time of 2.94871 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.98530849822 -9.98589233454 -9.98589233454 Force two-norm initial, final = 0.0998022 3.8926e-07 Force max component initial, final = 0.0973361 7.8216e-08 Final line search alpha, max atom move = 0.5 3.9108e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8403 | 2.8403 | 2.8403 | 0.0 | 96.32 Neigh | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.77 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.74 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.02 Other | | 0.06334 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1192829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192829 -9.9806014 -9.9806014 10.436467 -2.6524804 1.4687057 32.493174 -9.9806014 0 1192900 -9.9810468 -9.9810468 0.35777158 0.46447305 0.31373439 0.29510729 -9.9810468 0 1193000 -9.9810498 -9.9810498 -0.21920236 -0.24544796 -0.063819757 -0.34833938 -9.9810498 0 1193100 -9.9810503 -9.9810503 -0.1197477 -0.3663732 -0.038269781 0.045399887 -9.9810503 0 1193200 -9.9810511 -9.9810511 0.22336649 -0.0079574012 0.52545564 0.15260122 -9.9810511 0 1193300 -9.9810518 -9.9810518 0.078379485 0.11812079 0.024963051 0.092054614 -9.9810518 0 1193400 -9.9810518 -9.9810518 -0.017381874 -0.015507873 -0.0037995994 -0.032838149 -9.9810518 0 1193500 -9.9810518 -9.9810518 -0.0055272033 0.0094190032 -0.015514991 -0.010485622 -9.9810518 0 1193600 -9.9810518 -9.9810518 -1.6949807e-05 -0.00013006308 -0.00019409348 0.00027330714 -9.9810518 0 1193700 -9.9810518 -9.9810518 -0.00041041453 3.2798915e-05 -0.00062761502 -0.00063642747 -9.9810518 0 1193800 -9.9810518 -9.9810518 -6.7615124e-07 -2.6072637e-06 -7.8209442e-07 1.3609044e-06 -9.9810518 0 1193840 -9.9810518 -9.9810518 -1.1230424e-07 1.0681989e-07 -1.2701968e-07 -3.1671293e-07 -9.9810518 0 Loop time of 7.81603 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 = -9.98060140366 -9.98105181103 -9.98105181103 Force two-norm initial, final = 0.0875668 1.87451e-09 Force max component initial, final = 0.0853398 8.31797e-10 Final line search alpha, max atom move = 1 8.31797e-10 Iterations, force evaluations = 1011 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.567 | 7.567 | 7.567 | 0.0 | 96.81 Neigh | 0.023631 | 0.023631 | 0.023631 | 0.0 | 0.30 Comm | 0.055497 | 0.055497 | 0.055497 | 0.0 | 0.71 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.02 Other | | 0.1685 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1193840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193840 -9.9766786 -9.9766786 8.7174816 -2.4331985 1.1798878 27.405756 -9.9766786 0 1193900 -9.9769962 -9.9769962 0.64116734 0.84030964 -0.59684322 1.6800356 -9.9769962 0 1194000 -9.9770006 -9.9770006 -0.06141944 -0.014048816 -0.041919895 -0.12828961 -9.9770006 0 1194100 -9.9770008 -9.9770008 -0.02276018 -0.061843984 -0.04238029 0.035943734 -9.9770008 0 1194200 -9.9770009 -9.9770009 -0.0025213576 -0.014692622 -0.0022439628 0.009372512 -9.9770009 0 1194300 -9.977001 -9.977001 -0.0012834081 -0.00020568005 0.016073361 -0.019717905 -9.977001 0 1194400 -9.977001 -9.977001 -0.0009636106 -0.0016348659 -0.013188146 0.01193218 -9.977001 0 1194500 -9.9770011 -9.9770011 0.003102383 0.011700318 0.0095818481 -0.011975017 -9.9770011 0 1194600 -9.9770011 -9.9770011 0.0033745897 0.0057446541 -0.00078241463 0.0051615297 -9.9770011 0 1194700 -9.9770011 -9.9770011 -7.4311069e-05 0.0034815174 0.00019263554 -0.0038970862 -9.9770011 0 1194703 -9.9770011 -9.9770011 -0.00015024103 6.5549257e-05 -0.00060576366 8.9491326e-05 -9.9770011 0 Loop time of 6.66387 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 = -9.97667857981 -9.97700105329 -9.97700105329 Force two-norm initial, final = 0.0738909 2.1378e-06 Force max component initial, final = 0.0720082 1.59215e-06 Final line search alpha, max atom move = 1 1.59215e-06 Iterations, force evaluations = 863 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4534 | 6.4534 | 6.4534 | 0.0 | 96.84 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.27 Comm | 0.047364 | 0.047364 | 0.047364 | 0.0 | 0.71 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.02 Other | | 0.1439 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1194703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194703 -9.9735361 -9.9735361 6.9659494 -2.1037752 1.0110856 21.990538 -9.9735361 0 1194800 -9.9737457 -9.9737457 -0.42779404 -0.48868058 -0.85306651 0.058364959 -9.9737457 0 1194900 -9.9737467 -9.9737467 -0.14914936 -0.14680722 0.07510121 -0.37574208 -9.9737467 0 1195000 -9.973747 -9.973747 -0.035579475 -0.14359571 -0.007689413 0.044546695 -9.973747 0 1195100 -9.9737473 -9.9737473 -0.0010888095 0.0036323594 -0.0033478941 -0.0035508939 -9.9737473 0 1195200 -9.9737473 -9.9737473 0.0055957204 0.0041779604 0.010777417 0.001831784 -9.9737473 0 1195300 -9.9737473 -9.9737473 0.0022192299 0.0051497197 -0.00012440497 0.001632375 -9.9737473 0 1195400 -9.9737473 -9.9737473 0.00070972029 -7.3578082e-05 0.00054183255 0.0016609064 -9.9737473 0 1195500 -9.9737473 -9.9737473 -8.6768181e-05 -0.0001202897 -8.9040281e-05 -5.0974559e-05 -9.9737473 0 1195600 -9.9737473 -9.9737473 -2.0781197e-05 -4.6507224e-05 4.0210138e-06 -1.9857379e-05 -9.9737473 0 1195700 -9.9737473 -9.9737473 -2.9106923e-10 -1.4214946e-08 3.1922301e-09 1.0149508e-08 -9.9737473 0 1195718 -9.9737473 -9.9737473 -4.2728485e-09 -5.7694116e-10 -6.9203196e-09 -5.3212847e-09 -9.9737473 0 Loop time of 7.86105 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97353611989 -9.97374726602 -9.97374726602 Force two-norm initial, final = 0.0593438 3.17142e-11 Force max component initial, final = 0.0578006 1.81944e-11 Final line search alpha, max atom move = 1 1.81944e-11 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6192 | 7.6192 | 7.6192 | 0.0 | 96.92 Neigh | 0.01504 | 0.01504 | 0.01504 | 0.0 | 0.19 Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.70 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.02 Other | | 0.1699 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 Neighbor list builds = 14 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 : 1195718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195718 -9.9711553 -9.9711553 5.3070961 -1.63947 0.7702507 16.790507 -9.9711553 0 1195800 -9.9712783 -9.9712783 0.69278685 1.2083383 1.0910395 -0.22101727 -9.9712783 0 1195900 -9.9712788 -9.9712788 0.029892709 -0.039526986 0.040231498 0.088973616 -9.9712788 0 1196000 -9.9712789 -9.9712789 -0.02265008 -0.039481206 -0.012405019 -0.016064013 -9.9712789 0 1196100 -9.9712789 -9.9712789 0.0074430837 0.012487054 0.013213059 -0.0033708624 -9.9712789 0 1196200 -9.9712789 -9.9712789 0.0049230599 -0.0038196663 0.0068054385 0.011783408 -9.9712789 0 1196300 -9.9712789 -9.9712789 -0.0025827285 -0.0068174559 -0.0040202429 0.0030895134 -9.9712789 0 1196400 -9.9712789 -9.9712789 -0.00014084083 -1.696866e-05 -0.00021132005 -0.00019423377 -9.9712789 0 1196403 -9.9712789 -9.9712789 -0.0002716689 -0.0004734778 -0.00019484222 -0.00014668669 -9.9712789 0 Loop time of 5.23863 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 = -9.97115531238 -9.97127893866 -9.97127893866 Force two-norm initial, final = 0.0453087 1.4342e-06 Force max component initial, final = 0.0441457 1.24519e-06 Final line search alpha, max atom move = 1 1.24519e-06 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0716 | 5.0716 | 5.0716 | 0.0 | 96.81 Neigh | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.29 Comm | 0.037218 | 0.037218 | 0.037218 | 0.0 | 0.71 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.01 Other | | 0.1139 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1196403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196403 -9.9695153 -9.9695153 3.7325628 -1.066027 0.57743116 11.686284 -9.9695153 0 1196500 -9.9695749 -9.9695749 -0.0038834371 -0.043915248 0.013865658 0.018399279 -9.9695749 0 1196600 -9.9695751 -9.9695751 0.074950056 0.046998717 0.060742497 0.11710895 -9.9695751 0 1196700 -9.9695751 -9.9695751 -0.018576682 -0.023016381 -0.01458951 -0.018124156 -9.9695751 0 1196800 -9.9695751 -9.9695751 0.0071329523 0.012061696 0.015684158 -0.006346998 -9.9695751 0 1196900 -9.9695751 -9.9695751 -2.6042881e-05 -0.00025743912 -9.9393023e-05 0.0002787035 -9.9695751 0 1196906 -9.9695751 -9.9695751 -4.8814292e-05 -1.7151267e-05 -1.341765e-05 -0.00011587396 -9.9695751 0 Loop time of 3.83959 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9695152685 -9.96957510698 -9.96957510698 Force two-norm initial, final = 0.031509 3.70398e-07 Force max component initial, final = 0.0307328 3.04728e-07 Final line search alpha, max atom move = 1 3.04728e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7185 | 3.7185 | 3.7185 | 0.0 | 96.85 Neigh | 0.0099678 | 0.0099678 | 0.0099678 | 0.0 | 0.26 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 0.71 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.02 Other | | 0.083 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1196906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196906 -9.9686069 -9.9686069 1.9833723 -0.72230921 0.25781857 6.4146074 -9.9686069 0 1197000 -9.9686254 -9.9686254 -0.032540624 -0.01294816 0.063000513 -0.14767422 -9.9686254 0 1197100 -9.9686255 -9.9686255 -0.001984638 0.0032439068 0.021609382 -0.030807203 -9.9686255 0 1197200 -9.9686255 -9.9686255 0.0021722059 0.0063202226 0.019462994 -0.019266599 -9.9686255 0 1197300 -9.9686255 -9.9686255 0.0013017535 0.00094673823 0.00079301045 0.002165512 -9.9686255 0 1197400 -9.9686255 -9.9686255 0.00089943825 0.0015403096 0.00049646451 0.00066154059 -9.9686255 0 1197500 -9.9686255 -9.9686255 0.00012174655 0.0003254106 -1.3026947e-05 5.2855982e-05 -9.9686255 0 1197575 -9.9686255 -9.9686255 -0.00022736189 -8.8922031e-05 -0.00046724774 -0.00012591589 -9.9686255 0 Loop time of 5.18288 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9686068829 -9.96862551471 -9.96862551471 Force two-norm initial, final = 0.0173324 1.44333e-06 Force max component initial, final = 0.016872 1.22908e-06 Final line search alpha, max atom move = 1 1.22908e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0265 | 5.0265 | 5.0265 | 0.0 | 96.98 Neigh | 0.0067444 | 0.0067444 | 0.0067444 | 0.0 | 0.13 Comm | 0.036285 | 0.036285 | 0.036285 | 0.0 | 0.70 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.1124 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 1197575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197575 -9.9684113 -9.9684113 0.58303213 0.066698358 0.13786658 1.5445315 -9.9684113 0 1197600 -9.9684123 -9.9684123 0.016621672 0.046798129 0.094624409 -0.091557522 -9.9684123 0 1197700 -9.9684123 -9.9684123 0.00037182388 -0.0012976312 -0.0067037744 0.0091168772 -9.9684123 0 1197800 -9.9684123 -9.9684123 0.00017103076 -0.0005540753 0.0016284795 -0.00056131194 -9.9684123 0 1197900 -9.9684123 -9.9684123 -0.00018918295 -0.00020785109 -0.00032906774 -3.0630016e-05 -9.9684123 0 1197955 -9.9684123 -9.9684123 -1.1649273e-06 1.0666631e-05 1.0766059e-06 -1.5238019e-05 -9.9684123 0 Loop time of 2.91902 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.96841126885 -9.968412314 -9.968412314 Force two-norm initial, final = 0.00415817 9.65111e-08 Force max component initial, final = 0.00406287 4.00836e-08 Final line search alpha, max atom move = 0.5 2.00418e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8349 | 2.8349 | 2.8349 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 0.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.02 Other | | 0.06337 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197955 -9.968926 -9.968926 -1.1598985 0.22943675 -0.18393514 -3.525197 -9.968926 0 1198000 -9.9689314 -9.9689314 0.11250269 0.14089563 0.10399243 0.092620017 -9.9689314 0 1198100 -9.9689315 -9.9689315 0.012221803 0.0081653581 0.0087533756 0.019746675 -9.9689315 0 1198200 -9.9689315 -9.9689315 -0.055649133 -0.057966152 -0.055750221 -0.053231026 -9.9689315 0 1198300 -9.9689316 -9.9689316 -0.0035239243 0.00035886491 -0.0013056012 -0.0096250365 -9.9689316 0 1198400 -9.9689316 -9.9689316 0.00078752498 -0.0014802083 -0.0087500774 0.012592861 -9.9689316 0 1198500 -9.9689316 -9.9689316 0.0018589663 0.002449785 0.0026765039 0.00045060991 -9.9689316 0 1198589 -9.9689316 -9.9689316 -0.00098129175 -0.0003929462 -0.00094864701 -0.001602282 -9.9689316 0 Loop time of 4.78426 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 = -9.96892604879 -9.96893156105 -9.96893156105 Force two-norm initial, final = 0.00947797 5.09633e-06 Force max component initial, final = 0.00927323 4.21488e-06 Final line search alpha, max atom move = 1 4.21488e-06 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6451 | 4.6451 | 4.6451 | 0.0 | 97.09 Neigh | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.03 Comm | 0.033391 | 0.033391 | 0.033391 | 0.0 | 0.70 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.1033 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1198589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198589 -9.9701637 -9.9701637 -2.5205498 0.86158743 -0.33369122 -8.0895457 -9.9701637 0 1198600 -9.9701881 -9.9701881 3.3320752 3.5191001 2.9178994 3.559226 -9.9701881 0 1198700 -9.9701946 -9.9701946 0.098266509 -0.11114438 0.21587754 0.19006636 -9.9701946 0 1198800 -9.9701948 -9.9701948 0.025894012 0.02632651 -0.038670428 0.090025952 -9.9701948 0 1198900 -9.9701948 -9.9701948 0.0068730984 -0.0094621806 0.0012591832 0.028822293 -9.9701948 0 1199000 -9.9701949 -9.9701949 0.0024609252 0.010767485 0.00066492732 -0.0040496369 -9.9701949 0 1199100 -9.9701949 -9.9701949 -0.0020804881 -0.00039011625 -0.0017211748 -0.0041301732 -9.9701949 0 1199200 -9.9701949 -9.9701949 -0.0013259836 -0.00076027137 -0.0030713489 -0.00014633053 -9.9701949 0 1199300 -9.9701949 -9.9701949 -4.277804e-05 -3.4200534e-05 -1.3732916e-05 -8.0400668e-05 -9.9701949 0 1199400 -9.9701949 -9.9701949 -3.9149917e-06 2.0488645e-05 1.0947776e-05 -4.3181396e-05 -9.9701949 0 1199500 -9.9701949 -9.9701949 8.2511514e-06 1.6391152e-05 -7.6117486e-06 1.5974051e-05 -9.9701949 0 1199600 -9.9701949 -9.9701949 1.6362319e-07 5.5885704e-08 2.8101513e-07 1.5396873e-07 -9.9701949 0 1199646 -9.9701949 -9.9701949 4.6269545e-10 3.1041243e-10 4.512938e-10 6.2638012e-10 -9.9701949 0 Loop time of 7.98935 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 = -9.9701636842 -9.97019486406 -9.97019486406 Force two-norm initial, final = 0.0218434 1.50863e-10 Force max component initial, final = 0.0212789 3.20724e-11 Final line search alpha, max atom move = 0.5 1.60362e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7527 | 7.7527 | 7.7527 | 0.0 | 97.04 Neigh | 0.0063963 | 0.0063963 | 0.0063963 | 0.0 | 0.08 Comm | 0.055947 | 0.055947 | 0.055947 | 0.0 | 0.70 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.02 Other | | 0.1728 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1199646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199646 -9.9721293 -9.9721293 -4.0079518 1.2338795 -0.57421217 -12.683523 -9.9721293 0 1199700 -9.9722061 -9.9722061 -0.44743969 -0.81930895 -1.3864001 0.86338993 -9.9722061 0 1199800 -9.9722071 -9.9722071 0.028432433 -0.11843646 -0.03571416 0.23944792 -9.9722071 0 1199900 -9.9722073 -9.9722073 0.001465552 -0.072141458 0.013046167 0.063491947 -9.9722073 0 1200000 -9.9722074 -9.9722074 -0.016887162 -0.017831889 -0.016669473 -0.016160124 -9.9722074 0 1200100 -9.9722075 -9.9722075 -0.0071450624 -0.018507216 -0.0076084691 0.0046804984 -9.9722075 0 1200200 -9.9722075 -9.9722075 -0.0026021849 -0.0049273695 0.00072993633 -0.0036091215 -9.9722075 0 1200300 -9.9722075 -9.9722075 -3.4397642e-06 2.6743359e-05 3.7021876e-05 -7.4084528e-05 -9.9722075 0 1200352 -9.9722075 -9.9722075 7.5524968e-09 -7.182241e-08 4.4798965e-08 4.9680936e-08 -9.9722075 0 Loop time of 5.38371 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 = -9.97212925184 -9.97220752706 -9.97220752706 Force two-norm initial, final = 0.034224 1.96234e-08 Force max component initial, final = 0.033359 4.52061e-09 Final line search alpha, max atom move = 0.5 2.26031e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2206 | 5.2206 | 5.2206 | 0.0 | 96.97 Neigh | 0.006592 | 0.006592 | 0.006592 | 0.0 | 0.12 Comm | 0.037839 | 0.037839 | 0.037839 | 0.0 | 0.70 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.02 Other | | 0.1176 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200352 -9.9748424 -9.9748424 -5.4408704 1.5975286 -0.77500375 -17.145136 -9.9748424 0 1200400 -9.9749824 -9.9749824 -0.96735011 -0.60381939 -1.6110039 -0.68722702 -9.9749824 0 1200500 -9.9749866 -9.9749866 0.11302523 0.17080771 0.33852503 -0.17025706 -9.9749866 0 1200600 -9.9749875 -9.9749875 -0.16807393 -0.1603653 -0.36360984 0.019753368 -9.9749875 0 1200700 -9.974988 -9.974988 0.023333099 0.047995686 0.11241687 -0.090413263 -9.974988 0 1200800 -9.9749885 -9.9749885 -0.0036284985 0.0049219129 -0.027541901 0.011734492 -9.9749885 0 1200900 -9.9749885 -9.9749885 0.0012021599 0.00040880193 0.0022678227 0.00092985502 -9.9749885 0 1200957 -9.9749885 -9.9749885 -0.000356395 0.00037496175 -0.0013172133 -0.00012693351 -9.9749885 0 Loop time of 4.70637 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97484239946 -9.97498846891 -9.97498846891 Force two-norm initial, final = 0.0462457 3.68318e-06 Force max component initial, final = 0.0450849 3.46294e-06 Final line search alpha, max atom move = 1 3.46294e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.562 | 4.562 | 4.562 | 0.0 | 96.93 Neigh | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 0.19 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 0.71 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.02 Other | | 0.1011 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200957 -9.9783251 -9.9783251 -6.8778451 1.7913828 -0.9789017 -21.446016 -9.9783251 0 1201000 -9.9785482 -9.9785482 -0.11070448 0.016684399 -0.18940761 -0.15939023 -9.9785482 0 1201100 -9.9785553 -9.9785553 0.14463291 -0.0075190925 0.22269335 0.21872446 -9.9785553 0 1201200 -9.9785562 -9.9785562 0.11831526 0.037816443 0.43003475 -0.1129054 -9.9785562 0 1201300 -9.9785571 -9.9785571 0.15766737 0.2305041 0.16791351 0.074584486 -9.9785571 0 1201400 -9.9785586 -9.9785586 0.015181945 0.010402397 -0.092079392 0.12722283 -9.9785586 0 1201500 -9.9785586 -9.9785586 0.002217026 0.00052365576 0.016534029 -0.010406607 -9.9785586 0 1201600 -9.9785586 -9.9785586 -0.00088866518 -0.00063797035 -0.0026212024 0.00059317717 -9.9785586 0 1201700 -9.9785586 -9.9785586 -0.00026804815 -0.00038063447 -0.00039808532 -2.5424652e-05 -9.9785586 0 1201773 -9.9785586 -9.9785586 -1.7533724e-05 0.00011336328 9.3189105e-05 -0.00025915356 -9.9785586 0 Loop time of 6.31525 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 = -9.97832508628 -9.97855861019 -9.97855861019 Force two-norm initial, final = 0.0578008 7.83905e-07 Force max component initial, final = 0.0563799 6.81297e-07 Final line search alpha, max atom move = 1 6.81297e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1227 | 6.1227 | 6.1227 | 0.0 | 96.95 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.18 Comm | 0.04441 | 0.04441 | 0.04441 | 0.0 | 0.70 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.02 Other | | 0.1356 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1201773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201773 -9.9825879 -9.9825879 -8.0016227 2.1838446 -0.99851628 -25.190196 -9.9825879 0 1201800 -9.9828838 -9.9828838 0.83566595 -2.8425631 1.0711148 4.2784461 -9.9828838 0 1201900 -9.9829182 -9.9829182 -0.51240914 -0.31971346 -0.28623816 -0.93127578 -9.9829182 0 1202000 -9.9829202 -9.9829202 -0.2186893 -0.47118957 -0.23266565 0.047787305 -9.9829202 0 1202100 -9.9829216 -9.9829216 -0.032128618 0.040416516 -0.24338031 0.10657794 -9.9829216 0 1202200 -9.9829234 -9.9829234 -0.048398518 -0.012289362 -0.071174838 -0.061731354 -9.9829234 0 1202300 -9.9829234 -9.9829234 0.00089168539 -0.0014019984 0.0029131177 0.0011639368 -9.9829234 0 1202400 -9.9829234 -9.9829234 -4.1991567e-05 8.3792625e-05 -0.00012588527 -8.3882057e-05 -9.9829234 0 1202480 -9.9829234 -9.9829234 -4.6537442e-07 -7.500551e-07 -2.9420528e-07 -3.5186287e-07 -9.9829234 0 Loop time of 5.44857 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98258787122 -9.98292339209 -9.98292339209 Force two-norm initial, final = 0.0679211 6.33511e-08 Force max component initial, final = 0.0662016 1.37064e-08 Final line search alpha, max atom move = 0.5 6.8532e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2683 | 5.2683 | 5.2683 | 0.0 | 96.69 Neigh | 0.023065 | 0.023065 | 0.023065 | 0.0 | 0.42 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.72 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.02 Other | | 0.1171 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 21 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 : 1202480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202480 -9.9876151 -9.9876151 -9.4083073 2.0614212 -1.3411212 -28.945222 -9.9876151 0 1202500 -9.9880003 -9.9880003 -0.46296359 -0.68459396 0.060493671 -0.76479048 -9.9880003 0 1202600 -9.9880478 -9.9880478 -1.3986974 -1.4736291 -1.7549968 -0.96746635 -9.9880478 0 1202700 -9.9880563 -9.9880563 0.32578819 0.54902409 0.26561207 0.16272839 -9.9880563 0 1202800 -9.9880588 -9.9880588 0.17665782 0.34699028 0.39459906 -0.21161588 -9.9880588 0 1202900 -9.9880636 -9.9880636 0.014910305 0.010438278 0.028512762 0.0057798751 -9.9880636 0 1203000 -9.9880636 -9.9880636 -0.00019171486 -0.00078245117 0.0019382922 -0.0017309856 -9.9880636 0 1203100 -9.9880636 -9.9880636 -0.00011393899 -0.00026233357 0.00012019115 -0.00019967454 -9.9880636 0 1203200 -9.9880636 -9.9880636 6.3254987e-06 9.2866749e-06 6.7321015e-06 2.9577197e-06 -9.9880636 0 1203300 -9.9880636 -9.9880636 -4.5567315e-06 -2.1955414e-06 -4.3143309e-06 -7.1603222e-06 -9.9880636 0 1203400 -9.9880636 -9.9880636 6.4457176e-07 3.3236175e-07 -9.1221451e-07 2.513568e-06 -9.9880636 0 1203500 -9.9880636 -9.9880636 8.7068787e-09 5.3932071e-08 2.0446157e-08 -4.8257592e-08 -9.9880636 0 1203563 -9.9880636 -9.9880636 -2.4389702e-08 -1.9235124e-08 2.6280637e-09 -5.6562047e-08 -9.9880636 0 Loop time of 8.3211 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98761513261 -9.98806364577 -9.98806364577 Force two-norm initial, final = 0.0779615 1.59397e-10 Force max component initial, final = 0.0760408 1.48595e-10 Final line search alpha, max atom move = 1 1.48595e-10 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0519 | 8.0519 | 8.0519 | 0.0 | 96.76 Neigh | 0.027622 | 0.027622 | 0.027622 | 0.0 | 0.33 Comm | 0.059311 | 0.059311 | 0.059311 | 0.0 | 0.71 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Other | | 0.1807 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203563 -9.9933337 -9.9933337 -10.542152 1.8314542 -1.4703829 -31.987526 -9.9933337 0 1203600 -9.9938405 -9.9938405 -0.56931543 -1.7629927 0.25820029 -0.20315393 -9.9938405 0 1203700 -9.9938886 -9.9938886 -0.068523503 -0.047466747 -0.052125584 -0.10597818 -9.9938886 0 1203800 -9.9938888 -9.9938888 -0.086751264 -0.054043821 -0.047369756 -0.15884021 -9.9938888 0 1203900 -9.9938889 -9.9938889 -0.056012317 -0.081014498 -0.013697253 -0.0733252 -9.9938889 0 1204000 -9.9938891 -9.9938891 0.0045737177 -0.013645615 0.010074311 0.017292457 -9.9938891 0 1204100 -9.9938891 -9.9938891 3.2237514e-06 3.1317663e-06 8.2162497e-06 -1.6767618e-06 -9.9938891 0 1204200 -9.9938891 -9.9938891 3.1679014e-07 1.1249413e-06 -1.7535425e-06 1.5789716e-06 -9.9938891 0 1204269 -9.9938891 -9.9938891 1.6660536e-10 3.8944211e-10 -3.1265224e-11 1.4163919e-10 -9.9938891 0 Loop time of 5.40409 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 = -9.99333373334 -9.99388906581 -9.99388906581 Force two-norm initial, final = 0.0860632 7.31795e-11 Force max component initial, final = 0.0839963 1.5829e-11 Final line search alpha, max atom move = 0.5 7.91448e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2143 | 5.2143 | 5.2143 | 0.0 | 96.49 Neigh | 0.032948 | 0.032948 | 0.032948 | 0.0 | 0.61 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.1162 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 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 : 1204269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204269 -9.999562 -9.999562 -11.235409 1.4244476 -1.272083 -33.858592 -9.999562 0 1204300 -10.000131 -10.000131 -0.25065284 -0.2116632 -0.78943945 0.24914414 -10.000131 0 1204400 -10.000189 -10.000189 0.066655476 0.17305131 -0.1083216 0.13523671 -10.000189 0 1204500 -10.000189 -10.000189 0.0021316842 0.0040728608 0.0067869293 -0.0044647374 -10.000189 0 1204600 -10.000189 -10.000189 0.0011817748 -0.00010698297 0.0021759936 0.0014763137 -10.000189 0 1204625 -10.000189 -10.000189 7.4495231e-05 7.4289211e-05 7.6104026e-05 7.3092456e-05 -10.000189 0 Loop time of 2.77056 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99956199863 -10.000188859 -10.000188859 Force two-norm initial, final = 0.0909795 4.74436e-07 Force max component initial, final = 0.0888665 1.99658e-07 Final line search alpha, max atom move = 0.5 9.9829e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6549 | 2.6549 | 2.6549 | 0.0 | 95.82 Neigh | 0.034536 | 0.034536 | 0.034536 | 0.0 | 1.25 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.77 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.05936 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1204625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204625 -10.005931 -10.005931 -11.072795 0.91280414 -1.0341249 -33.097065 -10.005931 0 1204700 -10.006536 -10.006536 -1.1758174 0.66369452 -0.26842387 -3.9227229 -10.006536 0 1204800 -10.006548 -10.006548 0.028350182 0.06693914 -0.014304182 0.032415587 -10.006548 0 1204900 -10.006548 -10.006548 0.0020695743 -0.0014158969 0.0025677312 0.0050568886 -10.006548 0 1205000 -10.006548 -10.006548 0.00038809067 0.00078904682 0.0016990348 -0.0013238096 -10.006548 0 1205100 -10.006548 -10.006548 -4.6936827e-05 -4.2415813e-05 -4.5613624e-05 -5.2781043e-05 -10.006548 0 1205200 -10.006548 -10.006548 -4.8142346e-07 -1.0665577e-06 -1.9150339e-06 1.5373213e-06 -10.006548 0 1205300 -10.006548 -10.006548 1.6814272e-06 1.9039778e-06 1.8923718e-06 1.2479321e-06 -10.006548 0 1205345 -10.006548 -10.006548 2.2749204e-08 -2.6806291e-08 6.0820173e-08 3.423373e-08 -10.006548 0 Loop time of 5.60346 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0059308722 -10.0065481413 -10.0065481413 Force two-norm initial, final = 0.088917 2.196e-10 Force max component initial, final = 0.0868246 1.59485e-10 Final line search alpha, max atom move = 0.5 7.97424e-11 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4077 | 5.4077 | 5.4077 | 0.0 | 96.51 Neigh | 0.033006 | 0.033006 | 0.033006 | 0.0 | 0.59 Comm | 0.041098 | 0.041098 | 0.041098 | 0.0 | 0.73 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01 Other | | 0.1206 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1205345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205345 -10.011808 -10.011808 -10.095086 -0.09536882 -0.47790862 -29.711981 -10.011808 0 1205400 -10.012286 -10.012286 -0.54872929 -0.90136007 0.019930968 -0.76475876 -10.012286 0 1205500 -10.012297 -10.012297 -0.048380119 -0.099282394 -0.32079369 0.27493573 -10.012297 0 1205600 -10.012301 -10.012301 -0.22815962 0.059763772 -0.37566998 -0.36857265 -10.012301 0 1205700 -10.012303 -10.012303 0.049671415 0.03799953 0.064536889 0.046477826 -10.012303 0 1205800 -10.012306 -10.012306 -0.0084671267 0.021877328 -0.0083196672 -0.038959041 -10.012306 0 1205900 -10.012306 -10.012306 0.021078656 0.034765552 0.022866137 0.0056042793 -10.012306 0 1206000 -10.012306 -10.012306 -0.00045345484 0.00016837082 0.0058027678 -0.0073315032 -10.012306 0 1206100 -10.012306 -10.012306 0.00045349855 4.847035e-05 0.0011940283 0.00011799703 -10.012306 0 1206200 -10.012306 -10.012306 -0.0013261121 -0.0020105569 -0.00058516698 -0.0013826125 -10.012306 0 1206300 -10.012306 -10.012306 0.00057637264 -0.0002456617 0.00063431246 0.0013404672 -10.012306 0 1206400 -10.012306 -10.012306 5.364896e-06 -4.4836641e-05 0.00022148595 -0.00016055462 -10.012306 0 1206402 -10.012306 -10.012306 -1.335749e-06 -1.2322713e-06 -1.6342785e-06 -1.1406972e-06 -10.012306 0 Loop time of 8.25855 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 = -10.0118078783 -10.01230558 -10.01230558 Force two-norm initial, final = 0.0797651 1.32872e-07 Force max component initial, final = 0.0779073 2.74353e-08 Final line search alpha, max atom move = 0.5 1.37176e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9985 | 7.9985 | 7.9985 | 0.0 | 96.85 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.27 Comm | 0.058614 | 0.058614 | 0.058614 | 0.0 | 0.71 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.02 Other | | 0.1779 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1206402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206402 -10.016315 -10.016315 -7.6436654 -1.2994051 0.44125484 -22.072846 -10.016315 0 1206500 -10.016588 -10.016588 0.40475397 0.12540744 0.93021743 0.15863703 -10.016588 0 1206600 -10.016588 -10.016588 -0.0043310906 -0.00011191397 0.0015480394 -0.014429397 -10.016588 0 1206700 -10.016588 -10.016588 0.0079499939 -0.0015728945 -0.0074937287 0.032916605 -10.016588 0 1206800 -10.016588 -10.016588 -0.0042236712 -0.004523306 -0.0036689744 -0.0044787333 -10.016588 0 1206900 -10.016588 -10.016588 -0.00043340235 9.2005057e-05 -2.5859558e-05 -0.0013663525 -10.016588 0 1207000 -10.016588 -10.016588 0.00018604949 0.00081651552 0.00052780242 -0.00078616946 -10.016588 0 1207100 -10.016588 -10.016588 0.001305777 0.0021110431 0.0016314705 0.00017481753 -10.016588 0 1207200 -10.016588 -10.016588 -2.8738852e-05 -4.3710445e-05 -1.5284723e-05 -2.7221387e-05 -10.016588 0 1207300 -10.016588 -10.016588 -5.2204556e-07 -1.6183775e-07 -7.4827984e-07 -6.5601908e-07 -10.016588 0 1207400 -10.016588 -10.016588 -1.3312456e-08 -3.557499e-08 -1.9555544e-10 -4.1668208e-09 -10.016588 0 1207500 -10.016588 -10.016588 -9.5220494e-10 1.3546975e-09 -4.2822744e-09 7.0962131e-11 -10.016588 0 1207553 -10.016588 -10.016588 -5.7635371e-10 -5.0925779e-10 -1.0323771e-09 -1.8742627e-10 -10.016588 0 Loop time of 8.8576 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0163147787 -10.0165881998 -10.0165881998 Force two-norm initial, final = 0.0593778 3.16257e-12 Force max component initial, final = 0.057853 2.70507e-12 Final line search alpha, max atom move = 1 2.70507e-12 Iterations, force evaluations = 1151 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5879 | 8.5879 | 8.5879 | 0.0 | 96.95 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 0.20 Comm | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.70 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.1885 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207553 -10.018527 -10.018527 -3.7801321 -2.4661814 1.7105019 -10.584717 -10.018527 0 1207600 -10.018582 -10.018582 0.26813848 0.7630718 -0.46960846 0.5109521 -10.018582 0 1207700 -10.018586 -10.018586 0.12221713 0.090807518 0.078196491 0.1976474 -10.018586 0 1207800 -10.018586 -10.018586 0.027582862 -0.026193198 0.059395454 0.049546332 -10.018586 0 1207900 -10.018586 -10.018586 0.015465548 0.023700871 0.043777082 -0.021081309 -10.018586 0 1208000 -10.018586 -10.018586 0.00360171 0.0045486519 0.0049464344 0.0013100435 -10.018586 0 1208100 -10.018586 -10.018586 7.1326156e-06 5.7602325e-06 5.6722189e-06 9.9653954e-06 -10.018586 0 1208200 -10.018586 -10.018586 2.1781883e-08 -1.2989095e-07 -1.2434268e-07 3.1957928e-07 -10.018586 0 1208259 -10.018586 -10.018586 9.4764818e-10 -3.0635152e-08 2.9425046e-08 4.0530508e-09 -10.018586 0 Loop time of 5.52356 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 = -10.018526695 -10.0185864897 -10.0185864897 Force two-norm initial, final = 0.0294746 1.41158e-10 Force max component initial, final = 0.0277343 8.02606e-11 Final line search alpha, max atom move = 0.5 4.01303e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3586 | 5.3586 | 5.3586 | 0.0 | 97.01 Neigh | 0.0060642 | 0.0060642 | 0.0060642 | 0.0 | 0.11 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.70 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.02 Other | | 0.1193 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1208259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208259 -10.017955 -10.017955 1.0894199 -3.4489809 3.1618843 3.5553563 -10.017955 0 1208300 -10.017962 -10.017962 -0.30042928 -0.5082788 0.045781841 -0.43879087 -10.017962 0 1208400 -10.017963 -10.017963 0.015708979 -0.073619172 0.10045656 0.020289551 -10.017963 0 1208500 -10.017963 -10.017963 -0.029217412 0.00038385625 -0.013517526 -0.074518567 -10.017963 0 1208600 -10.017963 -10.017963 -0.015903528 0.011837514 -0.025041623 -0.034506476 -10.017963 0 1208700 -10.017963 -10.017963 -0.00099654324 -0.00079111878 -0.00077997196 -0.001418539 -10.017963 0 1208753 -10.017963 -10.017963 0.0006186937 0.00072366234 0.00089580601 0.00023661276 -10.017963 0 Loop time of 3.75209 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0179554074 -10.0179627823 -10.0179627823 Force two-norm initial, final = 0.0155365 4.60933e-06 Force max component initial, final = 0.00931454 2.34679e-06 Final line search alpha, max atom move = 1 2.34679e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6426 | 3.6426 | 3.6426 | 0.0 | 97.08 Neigh | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.05 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.70 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.02 Other | | 0.08062 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 1208753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208753 -10.014952 -10.014952 5.4899287 -4.4058705 4.2849345 16.590722 -10.014952 0 1208800 -10.015084 -10.015084 0.025741009 0.24345977 -0.069044584 -0.097192162 -10.015084 0 1208900 -10.015088 -10.015088 0.0043955633 0.096994678 0.1012351 -0.18504308 -10.015088 0 1209000 -10.015088 -10.015088 -5.3086954e-05 -0.0084651764 -0.012062816 0.020368732 -10.015088 0 1209100 -10.015088 -10.015088 0.0011501764 -0.0034295141 0.021289022 -0.014408979 -10.015088 0 1209200 -10.015088 -10.015088 -0.0035645149 -0.0042534282 -0.010100437 0.0036603207 -10.015088 0 1209300 -10.015088 -10.015088 -7.4276296e-05 0.00041769377 -1.2225796e-05 -0.00062829686 -10.015088 0 1209400 -10.015088 -10.015088 0.00029892175 0.0003132739 9.5369092e-05 0.00048812227 -10.015088 0 1209463 -10.015088 -10.015088 2.4429231e-08 7.3502214e-07 7.8824891e-07 -1.4499834e-06 -10.015088 0 Loop time of 5.43387 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0149524931 -10.0150884681 -10.0150884681 Force two-norm initial, final = 0.0473591 6.28013e-08 Force max component initial, final = 0.0434671 1.48199e-08 Final line search alpha, max atom move = 0.5 7.40995e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.27 | 5.27 | 5.27 | 0.0 | 96.98 Neigh | 0.0077701 | 0.0077701 | 0.0077701 | 0.0 | 0.14 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 0.70 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.02 Other | | 0.1169 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 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 : 1209463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209463 -10.010469 -10.010469 8.6365775 -4.4973858 4.9310913 25.476027 -10.010469 0 1209500 -10.01076 -10.01076 1.7328912 0.71807328 4.1470044 0.33359595 -10.01076 0 1209600 -10.010778 -10.010778 0.0018808039 0.0048303739 -0.0034291621 0.0042411999 -10.010778 0 1209700 -10.010778 -10.010778 0.0092803845 0.053476006 -0.0085146641 -0.017120189 -10.010778 0 1209783 -10.010778 -10.010778 -1.6736724e-07 -1.2618108e-05 -5.0605497e-05 6.2721504e-05 -10.010778 0 Loop time of 2.46328 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0104690016 -10.0107778668 -10.0107778668 Force two-norm initial, final = 0.0706088 9.80415e-07 Force max component initial, final = 0.0667591 1.98896e-07 Final line search alpha, max atom move = 0.5 9.9448e-08 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3723 | 2.3723 | 2.3723 | 0.0 | 96.31 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 0.79 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.02 Other | | 0.05282 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209783 -10.005451 -10.005451 10.064272 -4.6139647 4.9451091 29.861671 -10.005451 0 1209800 -10.005804 -10.005804 -0.55218092 -0.27996477 -0.32135561 -1.0552224 -10.005804 0 1209900 -10.005861 -10.005861 0.044257156 0.066604788 -0.016194763 0.082361442 -10.005861 0 1210000 -10.005861 -10.005861 -0.010734436 -0.053835956 0.0047249685 0.016907679 -10.005861 0 1210100 -10.005861 -10.005861 -0.062563916 -0.05135915 -0.070988816 -0.065343783 -10.005861 0 1210200 -10.005861 -10.005861 0.00051613402 -8.8580494e-05 -0.00050404348 0.002141026 -10.005861 0 1210300 -10.005861 -10.005861 0.00017093923 0.00074988723 -0.0001480983 -8.8971238e-05 -10.005861 0 1210400 -10.005861 -10.005861 -0.00010431106 -0.00020357337 -2.1549897e-05 -8.7809912e-05 -10.005861 0 1210453 -10.005861 -10.005861 -0.00014528506 -5.0836637e-05 -0.00020586925 -0.0001791493 -10.005861 0 Loop time of 5.15204 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 = -10.0054508206 -10.0058607882 -10.0058607882 Force two-norm initial, final = 0.0820942 7.57222e-07 Force max component initial, final = 0.078275 5.39785e-07 Final line search alpha, max atom move = 1 5.39785e-07 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9837 | 4.9837 | 4.9837 | 0.0 | 96.73 Neigh | 0.020126 | 0.020126 | 0.020126 | 0.0 | 0.39 Comm | 0.036927 | 0.036927 | 0.036927 | 0.0 | 0.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.02 Other | | 0.1103 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 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 : 1210453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210453 -10.000574 -10.000574 10.016804 -4.3999054 4.5552972 29.89502 -10.000574 0 1210500 -10.000957 -10.000957 1.5581244 3.2017762 1.0623939 0.41020321 -10.000957 0 1210600 -10.00098 -10.00098 -0.12146145 -0.38200549 0.020283114 -0.0026619763 -10.00098 0 1210700 -10.000981 -10.000981 -0.049689598 -0.040681168 -0.089224523 -0.019163103 -10.000981 0 1210800 -10.000981 -10.000981 -0.1325931 -0.12933321 -0.039335711 -0.22911039 -10.000981 0 1210900 -10.000981 -10.000981 0.002464498 0.0014848934 0.0019933602 0.0039152405 -10.000981 0 1211000 -10.000981 -10.000981 -4.6105937e-05 -0.00010324186 -6.2445004e-05 2.7369055e-05 -10.000981 0 1211042 -10.000981 -10.000981 1.5044517e-06 1.85421e-06 4.5999152e-06 -1.9407701e-06 -10.000981 0 Loop time of 4.6052 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0005743843 -10.0009810296 -10.0009810296 Force two-norm initial, final = 0.0819694 2.83991e-08 Force max component initial, final = 0.0783906 1.20654e-08 Final line search alpha, max atom move = 1 1.20654e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4526 | 4.4526 | 4.4526 | 0.0 | 96.69 Neigh | 0.019428 | 0.019428 | 0.019428 | 0.0 | 0.42 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.02 Other | | 0.09938 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1211042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211042 -9.9961808 -9.9961808 9.2889663 -3.8213236 3.9609248 27.727298 -9.9961808 0 1211100 -9.9965167 -9.9965167 -0.16959663 0.052420086 0.530944 -1.092154 -9.9965167 0 1211200 -9.996526 -9.996526 -0.0020138555 0.036008911 -0.061269179 0.019218702 -9.996526 0 1211300 -9.9965261 -9.9965261 0.019322665 0.0090888789 -0.029163031 0.078042146 -9.9965261 0 1211400 -9.9965262 -9.9965262 -0.0072440984 0.00053335208 -0.016138621 -0.0061270265 -9.9965262 0 1211500 -9.9965262 -9.9965262 0.00075556407 0.0025590326 0.00016576565 -0.00045810601 -9.9965262 0 1211600 -9.9965262 -9.9965262 0.0016010326 0.00085619597 0.00061533741 0.0033315645 -9.9965262 0 1211700 -9.9965262 -9.9965262 -0.00019490799 -0.00051528928 -0.00024082154 0.00017138684 -9.9965262 0 1211758 -9.9965262 -9.9965262 2.3305028e-05 5.8774475e-06 1.3430675e-05 5.0606962e-05 -9.9965262 0 Loop time of 5.48313 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 = -9.99618076278 -9.99652617819 -9.99652617819 Force two-norm initial, final = 0.0758139 1.54765e-07 Force max component initial, final = 0.0727328 1.32745e-07 Final line search alpha, max atom move = 0.5 6.63725e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3086 | 5.3086 | 5.3086 | 0.0 | 96.82 Neigh | 0.016512 | 0.016512 | 0.016512 | 0.0 | 0.30 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.1181 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1211758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211758 -9.9924626 -9.9924626 7.9535791 -3.2406085 3.23403 23.867316 -9.9924626 0 1211800 -9.9927074 -9.9927074 0.3048856 0.20421783 0.028854193 0.68158477 -9.9927074 0 1211900 -9.9927182 -9.9927182 -0.10063065 -0.17660707 -0.016087647 -0.10919723 -9.9927182 0 1212000 -9.9927183 -9.9927183 0.05128499 0.04702083 0.039676588 0.067157551 -9.9927183 0 1212100 -9.9927184 -9.9927184 -0.0098867941 -0.0079396186 -0.0092899041 -0.01243086 -9.9927184 0 1212200 -9.9927184 -9.9927184 -0.0041359271 -0.0062393003 -0.007091708 0.00092322697 -9.9927184 0 1212300 -9.9927184 -9.9927184 0.011075995 0.017271901 0.010385411 0.0055706717 -9.9927184 0 1212400 -9.9927184 -9.9927184 -0.0012837668 -0.0010122293 -0.0012399897 -0.0015990814 -9.9927184 0 1212500 -9.9927184 -9.9927184 0.0001092904 0.00020466802 0.00022949236 -0.00010628918 -9.9927184 0 1212579 -9.9927184 -9.9927184 2.125938e-06 3.7739172e-06 1.7483166e-05 -1.4879269e-05 -9.9927184 0 Loop time of 6.26291 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 = -9.99246261129 -9.99271838406 -9.99271838406 Force two-norm initial, final = 0.0651771 1.39373e-07 Force max component initial, final = 0.0626293 4.58892e-08 Final line search alpha, max atom move = 1 4.58892e-08 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0688 | 6.0688 | 6.0688 | 0.0 | 96.90 Neigh | 0.015201 | 0.015201 | 0.015201 | 0.0 | 0.24 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.71 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 Other | | 0.1335 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1212579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212579 -9.9894932 -9.9894932 6.4712635 -2.5409832 2.6057131 19.349061 -9.9894932 0 1212600 -9.9896413 -9.9896413 1.0381177 1.7244833 -3.9504769 5.3403466 -9.9896413 0 1212700 -9.9896587 -9.9896587 0.1883657 0.33979607 -0.043248439 0.26854947 -9.9896587 0 1212800 -9.9896602 -9.9896602 -0.20434034 -0.10549004 -0.3246274 -0.18290357 -9.9896602 0 1212900 -9.9896607 -9.9896607 0.019993348 -0.027966764 0.039971762 0.047975046 -9.9896607 0 1213000 -9.9896609 -9.9896609 0.00098925742 0.012349402 -0.0075423373 -0.001839292 -9.9896609 0 1213100 -9.9896609 -9.9896609 0.0013867822 0.00018289494 0.0035928407 0.00038461106 -9.9896609 0 1213200 -9.9896609 -9.9896609 0.00022109486 -0.00014185426 0.00032140514 0.00048373369 -9.9896609 0 1213295 -9.9896609 -9.9896609 5.5353451e-08 2.2760913e-07 8.0010674e-08 -1.4155945e-07 -9.9896609 0 Loop time of 5.47782 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 = -9.98949322447 -9.98966088465 -9.98966088465 Force two-norm initial, final = 0.0527875 7.30933e-09 Force max component initial, final = 0.0507886 1.97548e-09 Final line search alpha, max atom move = 0.5 9.87742e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3044 | 5.3044 | 5.3044 | 0.0 | 96.83 Neigh | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.28 Comm | 0.038898 | 0.038898 | 0.038898 | 0.0 | 0.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.02 Other | | 0.1183 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213295 -9.9873072 -9.9873072 4.7564307 -1.9218919 1.8466966 14.344487 -9.9873072 0 1213300 -9.9873624 -9.9873624 -12.838491 -12.72656 -10.030129 -15.758784 -9.9873624 0 1213400 -9.9873978 -9.9873978 0.30726204 -0.1300594 0.35630535 0.69554018 -9.9873978 0 1213500 -9.9873994 -9.9873994 -0.13202667 -0.087332251 -0.25717276 -0.051575007 -9.9873994 0 1213600 -9.9873997 -9.9873997 -0.0063745222 0.085998395 0.030385617 -0.13550758 -9.9873997 0 1213700 -9.9874 -9.9874 -0.0001169471 0.0027162779 -0.00038227711 -0.0026848421 -9.9874 0 1213800 -9.9874 -9.9874 2.7768427e-05 1.6939498e-05 2.2579995e-05 4.3785787e-05 -9.9874 0 1213900 -9.9874 -9.9874 -9.707491e-05 -0.00012240517 -9.5517351e-05 -7.3302208e-05 -9.9874 0 1214000 -9.9874 -9.9874 1.4651868e-09 2.3728441e-08 -7.5453371e-08 5.612049e-08 -9.9874 0 1214001 -9.9874 -9.9874 1.4651868e-09 2.3728441e-08 -7.5453371e-08 5.612049e-08 -9.9874 0 Loop time of 5.39632 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 = -9.9873072418 -9.98739997273 -9.98739997273 Force two-norm initial, final = 0.039113 3.54329e-08 Force max component initial, final = 0.037662 7.9933e-09 Final line search alpha, max atom move = 0.5 3.99665e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.234 | 5.234 | 5.234 | 0.0 | 96.99 Neigh | 0.0067666 | 0.0067666 | 0.0067666 | 0.0 | 0.13 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.1167 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1214001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214001 -9.9859121 -9.9859121 3.0216243 -1.1822552 1.1542032 9.0929249 -9.9859121 0 1214100 -9.9859502 -9.9859502 -0.00023613893 -0.0069494845 0.0069574838 -0.00071641613 -9.9859502 0 1214200 -9.9859502 -9.9859502 0.0038470609 0.012114167 0.0081036673 -0.0086766511 -9.9859502 0 1214300 -9.9859502 -9.9859502 -0.00052851891 -0.004274792 -6.9864486e-05 0.0027590997 -9.9859502 0 1214376 -9.9859502 -9.9859502 -5.1856812e-06 -8.0306571e-06 2.6211329e-06 -1.0147519e-05 -9.9859502 0 Loop time of 2.8845 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98591207424 -9.98595021771 -9.98595021771 Force two-norm initial, final = 0.0247831 1.10463e-07 Force max component initial, final = 0.0238785 2.66478e-08 Final line search alpha, max atom move = 0.5 1.33239e-08 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7925 | 2.7925 | 2.7925 | 0.0 | 96.81 Neigh | 0.00881 | 0.00881 | 0.00881 | 0.0 | 0.31 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 0.71 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.02 Other | | 0.06232 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1214376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214376 -9.9853056 -9.9853056 1.2419909 -0.66699284 0.47273991 3.9202255 -9.9853056 0 1214400 -9.9853124 -9.9853124 0.11703246 0.28569139 -0.43786945 0.50327545 -9.9853124 0 1214500 -9.9853129 -9.9853129 -0.0063253942 -0.035289364 0.041556452 -0.025243271 -9.9853129 0 1214600 -9.9853129 -9.9853129 -0.0084020302 0.0021813252 -0.011238192 -0.016149224 -9.9853129 0 1214700 -9.9853129 -9.9853129 -0.001080273 -0.0015154403 -0.00057381614 -0.0011515625 -9.9853129 0 1214800 -9.9853129 -9.9853129 -1.0417031e-05 1.1829611e-05 -8.6126065e-06 -3.4468096e-05 -9.9853129 0 1214887 -9.9853129 -9.9853129 1.75956e-06 3.4975093e-06 2.4610151e-06 -6.7984448e-07 -9.9853129 0 Loop time of 3.87902 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98530556809 -9.98531289109 -9.98531289109 Force two-norm initial, final = 0.0107423 1.16801e-08 Force max component initial, final = 0.010296 9.18634e-09 Final line search alpha, max atom move = 1 9.18634e-09 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7645 | 3.7645 | 3.7645 | 0.0 | 97.05 Neigh | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 0.09 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.02 Other | | 0.08349 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1214887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214887 -9.9854852 -9.9854852 -0.27462518 0.28616458 -0.12430948 -0.98573064 -9.9854852 0 1214900 -9.9854857 -9.9854857 0.02161866 -0.10620563 0.073759729 0.097301877 -9.9854857 0 1215000 -9.9854857 -9.9854857 -0.022355727 -0.031016605 0.01668515 -0.052735725 -9.9854857 0 1215100 -9.9854857 -9.9854857 -0.0028390763 -0.0026712707 0.00061881023 -0.0064647683 -9.9854857 0 1215200 -9.9854857 -9.9854857 -0.0021161491 -0.0011853895 -0.0010942536 -0.0040688042 -9.9854857 0 1215262 -9.9854857 -9.9854857 -3.5947513e-05 3.4493155e-05 -0.00012108543 -2.1250259e-05 -9.9854857 0 Loop time of 2.9589 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98548524313 -9.98548572231 -9.98548572231 Force two-norm initial, final = 0.00277187 4.10147e-07 Force max component initial, final = 0.00258904 3.18029e-07 Final line search alpha, max atom move = 0.5 1.59015e-07 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8743 | 2.8743 | 2.8743 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 0.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.02 Other | | 0.06367 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1215262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215262 -9.9864557 -9.9864557 -1.9764486 0.79402312 -0.74526656 -5.9781022 -9.9864557 0 1215300 -9.986472 -9.986472 0.0043789646 0.022684715 0.027967753 -0.037515575 -9.986472 0 1215400 -9.9864727 -9.9864727 -0.030707548 -0.028938783 -0.05603086 -0.0071529995 -9.9864727 0 1215500 -9.9864728 -9.9864728 -0.003940913 -0.021859597 0.007764819 0.0022720385 -9.9864728 0 1215600 -9.9864728 -9.9864728 0.0007501385 -0.0006131349 0.0030068098 -0.0001432594 -9.9864728 0 1215700 -9.9864728 -9.9864728 7.1510367e-05 1.7644064e-06 7.7838255e-05 0.00013492844 -9.9864728 0 1215800 -9.9864728 -9.9864728 -2.3926029e-05 -2.2568621e-05 2.2073376e-07 -4.9430199e-05 -9.9864728 0 1215891 -9.9864728 -9.9864728 -8.2182289e-06 -8.8345404e-06 4.2303278e-06 -2.0050474e-05 -9.9864728 0 Loop time of 4.7934 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98645569173 -9.98647275689 -9.98647275689 Force two-norm initial, final = 0.0162863 5.93104e-08 Force max component initial, final = 0.0157014 5.26623e-08 Final line search alpha, max atom move = 1 5.26623e-08 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.653 | 4.653 | 4.653 | 0.0 | 97.07 Neigh | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.05 Comm | 0.033674 | 0.033674 | 0.033674 | 0.0 | 0.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.1035 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1215891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215891 -9.9882207 -9.9882207 -3.4988373 1.4168474 -1.3328882 -10.580471 -9.9882207 0 1215900 -9.9882583 -9.9882583 -0.49298125 -0.21365282 -0.003024038 -1.2622669 -9.9882583 0 1216000 -9.988276 -9.988276 -0.043141341 -0.15774175 -0.12813624 0.15645397 -9.988276 0 1216100 -9.9882761 -9.9882761 -0.0074807661 0.005773245 -0.0018245277 -0.026391015 -9.9882761 0 1216200 -9.9882761 -9.9882761 0.012294252 0.0051623967 0.00541257 0.026307788 -9.9882761 0 1216300 -9.9882761 -9.9882761 2.3808425e-05 0.0002354281 -0.00064800874 0.00048400591 -9.9882761 0 1216400 -9.9882761 -9.9882761 -0.00016576696 -0.00046825112 -4.7416167e-05 1.8366407e-05 -9.9882761 0 1216499 -9.9882761 -9.9882761 -4.7586385e-07 -2.5440145e-07 -2.4303066e-06 1.2571165e-06 -9.9882761 0 Loop time of 4.66201 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 = -9.98822073838 -9.98827611834 -9.98827611834 Force two-norm initial, final = 0.0288484 8.01968e-09 Force max component initial, final = 0.027787 6.38171e-09 Final line search alpha, max atom move = 1 6.38171e-09 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5185 | 4.5185 | 4.5185 | 0.0 | 96.92 Neigh | 0.0089672 | 0.0089672 | 0.0089672 | 0.0 | 0.19 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 0.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1007 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1216499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216499 -9.9907685 -9.9907685 -4.9768792 2.0352148 -1.8292871 -15.136565 -9.9907685 0 1216500 -9.9907738 -9.9907738 2.0783308 3.968887 2.5125652 -0.24645979 -9.9907738 0 1216600 -9.9908831 -9.9908831 -0.2800576 0.077193631 -0.31952316 -0.59784326 -9.9908831 0 1216700 -9.9908834 -9.9908834 -0.056830942 -0.092747737 0.060071784 -0.13781687 -9.9908834 0 1216800 -9.9908834 -9.9908834 -0.0031236788 -0.00091609453 -0.010332694 0.0018777518 -9.9908834 0 1216900 -9.9908834 -9.9908834 -0.00033854701 -0.00020367239 -0.00033371807 -0.00047825057 -9.9908834 0 1217000 -9.9908834 -9.9908834 -0.00018984041 -0.00028179571 -0.00023829679 -4.9428719e-05 -9.9908834 0 1217100 -9.9908834 -9.9908834 -1.5514218e-06 5.5887315e-06 -1.7499977e-05 7.2569799e-06 -9.9908834 0 1217200 -9.9908834 -9.9908834 1.2142407e-06 -2.2351195e-06 2.0893906e-06 3.7884511e-06 -9.9908834 0 1217205 -9.9908834 -9.9908834 2.2577894e-09 1.5928857e-09 4.3592073e-09 8.2127522e-10 -9.9908834 0 Loop time of 5.4643 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 = -9.99076845178 -9.99088338533 -9.99088338533 Force two-norm initial, final = 0.0412386 1.78158e-09 Force max component initial, final = 0.0397464 3.52704e-10 Final line search alpha, max atom move = 0.5 1.76352e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3 | 5.3 | 5.3 | 0.0 | 96.99 Neigh | 0.0083466 | 0.0083466 | 0.0083466 | 0.0 | 0.15 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 0.69 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.02 Other | | 0.1172 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 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 : 1217205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217205 -9.9940832 -9.9940832 -6.3840666 2.4981857 -2.5151178 -19.135268 -9.9940832 0 1217300 -9.9942693 -9.9942693 -0.12443188 0.2089684 -0.67991153 0.097647475 -9.9942693 0 1217400 -9.9942708 -9.9942708 0.13987666 0.17905727 0.1018497 0.13872302 -9.9942708 0 1217500 -9.9942713 -9.9942713 -0.03392812 -0.105596 0.078791131 -0.074979489 -9.9942713 0 1217600 -9.9942718 -9.9942718 -0.0087502067 -0.027556997 0.0050459958 -0.0037396187 -9.9942718 0 1217700 -9.9942718 -9.9942718 -0.0019752094 -0.0028406381 -0.0014590288 -0.0016259611 -9.9942718 0 1217793 -9.9942718 -9.9942718 -0.00022899377 0.00013082505 -0.0010893561 0.0002715497 -9.9942718 0 Loop time of 4.5495 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9940831771 -9.99427177926 -9.99427177926 Force two-norm initial, final = 0.0521859 3.33444e-06 Force max component initial, final = 0.0502354 2.85916e-06 Final line search alpha, max atom move = 1 2.85916e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4068 | 4.4068 | 4.4068 | 0.0 | 96.86 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.25 Comm | 0.032242 | 0.032242 | 0.032242 | 0.0 | 0.71 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.02 Other | | 0.09804 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 1217793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217793 -9.998109 -9.998109 -7.5836702 2.9465108 -3.0917736 -22.605748 -9.998109 0 1217800 -9.9982901 -9.9982901 0.60183882 0.12174961 0.15267083 1.531096 -9.9982901 0 1217900 -9.9983776 -9.9983776 -0.053881454 -0.10834399 0.044586397 -0.09788677 -9.9983776 0 1218000 -9.9983786 -9.9983786 -0.040593482 0.076183043 -0.15023126 -0.047732227 -9.9983786 0 1218100 -9.9983786 -9.9983786 -0.0084206797 -0.010621556 -0.0091771356 -0.0054633477 -9.9983786 0 1218200 -9.9983786 -9.9983786 -0.0037969965 -0.0059747437 -0.0015632163 -0.0038530297 -9.9983786 0 1218300 -9.9983786 -9.9983786 -0.003390543 -0.0016172896 -0.0052687593 -0.0032855801 -9.9983786 0 1218400 -9.9983786 -9.9983786 -0.0034265895 -0.0057770536 -0.00084609564 -0.0036566193 -9.9983786 0 1218500 -9.9983786 -9.9983786 -0.00034092111 -0.00057750062 1.1016309e-05 -0.00045627903 -9.9983786 0 1218600 -9.9983786 -9.9983786 -1.1567519e-05 -6.7823934e-06 4.8476689e-06 -3.2767834e-05 -9.9983786 0 1218700 -9.9983786 -9.9983786 -2.4564838e-05 -2.3263117e-06 -3.2999097e-05 -3.8369105e-05 -9.9983786 0 1218752 -9.9983786 -9.9983786 -4.2319147e-05 -3.5306745e-05 -1.643172e-05 -7.5218978e-05 -9.9983786 0 Loop time of 7.54015 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 = -9.99810897585 -9.99837864007 -9.99837864007 Force two-norm initial, final = 0.061697 2.23349e-07 Force max component initial, final = 0.05933 1.97422e-07 Final line search alpha, max atom move = 1 1.97422e-07 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3024 | 7.3024 | 7.3024 | 0.0 | 96.85 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.28 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 0.71 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.02 Other | | 0.1622 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218752 -10.002712 -10.002712 -8.4453329 3.4256637 -3.6018107 -25.159852 -10.002712 0 1218800 -10.003042 -10.003042 -0.27889416 -0.29896092 -0.50453397 -0.0331876 -10.003042 0 1218900 -10.003051 -10.003051 -0.12210791 -0.093676656 -0.063201404 -0.20944566 -10.003051 0 1219000 -10.003052 -10.003052 -0.050431062 0.077253938 0.033548406 -0.26209553 -10.003052 0 1219100 -10.003053 -10.003053 -0.11399921 -0.07518773 -0.13866728 -0.12814262 -10.003053 0 1219200 -10.003054 -10.003054 -0.069677161 -0.083041718 -0.01364438 -0.11234538 -10.003054 0 1219300 -10.003054 -10.003054 0.034355381 0.025562125 0.037840049 0.039663968 -10.003054 0 1219400 -10.003054 -10.003054 -0.013833095 -0.014740125 -0.02115119 -0.0056079702 -10.003054 0 1219500 -10.003054 -10.003054 0.0052214747 0.0070313562 0.0035949388 0.0050381291 -10.003054 0 1219600 -10.003054 -10.003054 -7.0892822e-05 -0.00025381848 0.00011701182 -7.58718e-05 -10.003054 0 1219659 -10.003054 -10.003054 -0.00019343166 -1.0700906e-05 -0.00039012844 -0.00017946562 -10.003054 0 Loop time of 7.05894 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 = -10.0027123462 -10.0030536781 -10.0030536781 Force two-norm initial, final = 0.0687782 1.20319e-06 Force max component initial, final = 0.0660119 1.02327e-06 Final line search alpha, max atom move = 1 1.02327e-06 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8402 | 6.8402 | 6.8402 | 0.0 | 96.90 Neigh | 0.015932 | 0.015932 | 0.015932 | 0.0 | 0.23 Comm | 0.049602 | 0.049602 | 0.049602 | 0.0 | 0.70 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.02 Other | | 0.1518 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 15 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 : 1219659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219659 -10.007634 -10.007634 -8.8296844 3.7294147 -4.0300765 -26.188391 -10.007634 0 1219700 -10.00799 -10.00799 0.15206208 -1.3278489 0.33192748 1.4521076 -10.00799 0 1219800 -10.008005 -10.008005 -0.35178954 0.84301666 -1.2812952 -0.61709003 -10.008005 0 1219900 -10.008009 -10.008009 -0.041596311 0.17124819 -0.28645712 -0.0095799976 -10.008009 0 1220000 -10.008011 -10.008011 -0.18293754 -0.38250999 -0.039982526 -0.12632009 -10.008011 0 1220100 -10.008012 -10.008012 -0.079047196 -0.14655793 -0.050199357 -0.040384298 -10.008012 0 1220200 -10.008012 -10.008012 -0.0031218423 -0.0026647965 -0.001942879 -0.0047578513 -10.008012 0 1220300 -10.008012 -10.008012 -0.00072555874 -0.00080530993 -0.00097367829 -0.00039768801 -10.008012 0 1220400 -10.008012 -10.008012 -1.5479058e-05 0.00076054797 -0.00026601412 -0.00054097103 -10.008012 0 1220500 -10.008012 -10.008012 4.1333339e-05 0.00077003189 -0.00068570332 3.9671449e-05 -10.008012 0 1220594 -10.008012 -10.008012 -1.2890108e-05 2.7108844e-05 0.00049984184 -0.00056562101 -10.008012 0 Loop time of 7.20832 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0076345 -10.0080118767 -10.0080118767 Force two-norm initial, final = 0.0717587 2.23409e-06 Force max component initial, final = 0.0686859 1.48357e-06 Final line search alpha, max atom move = 1 1.48357e-06 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9796 | 6.9796 | 6.9796 | 0.0 | 96.83 Neigh | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.30 Comm | 0.051053 | 0.051053 | 0.051053 | 0.0 | 0.71 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.02 Other | | 0.1548 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 21 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 : 1220594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220594 -10.012427 -10.012427 -8.4998584 3.8161345 -4.3375706 -24.978139 -10.012427 0 1220600 -10.012657 -10.012657 -3.3188664 -2.9052615 -3.421711 -3.6296268 -10.012657 0 1220700 -10.012772 -10.012772 0.20467975 0.41172327 0.22302363 -0.020707652 -10.012772 0 1220800 -10.012772 -10.012772 0.033205072 0.097793146 -0.040634794 0.042456862 -10.012772 0 1220900 -10.012772 -10.012772 -0.031051255 -0.0504193 -0.011198188 -0.031536275 -10.012772 0 1221000 -10.012772 -10.012772 0.0026096436 -0.00056736157 0.003137907 0.0052583853 -10.012772 0 1221100 -10.012772 -10.012772 0.00088504954 0.001921571 7.9413075e-05 0.00065416454 -10.012772 0 1221200 -10.012772 -10.012772 -0.00020421564 5.2175439e-05 -0.00017275503 -0.00049206734 -10.012772 0 1221300 -10.012772 -10.012772 -3.1507752e-08 -2.4556086e-07 -1.22453e-07 2.734906e-07 -10.012772 0 Loop time of 5.47263 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.01242725 -10.0127721384 -10.0127721384 Force two-norm initial, final = 0.0687322 5.79645e-08 Force max component initial, final = 0.0654874 1.06662e-08 Final line search alpha, max atom move = 0.5 5.33309e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2872 | 5.2872 | 5.2872 | 0.0 | 96.61 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 0.50 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 0.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.1175 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221300 -10.016368 -10.016368 -6.7579832 3.9100054 -4.1962923 -19.987663 -10.016368 0 1221400 -10.016591 -10.016591 -0.18409153 -0.20528835 -0.26705676 -0.079929476 -10.016591 0 1221500 -10.016591 -10.016591 0.070255852 0.033304599 0.040151644 0.13731131 -10.016591 0 1221600 -10.016591 -10.016591 -0.0032476635 0.0029894608 -0.001699352 -0.011033099 -10.016591 0 1221700 -10.016591 -10.016591 -7.825869e-05 -0.0011026214 0.00060204837 0.00026579695 -10.016591 0 1221724 -10.016591 -10.016591 -4.1334515e-07 -2.0343891e-05 6.5844355e-05 -4.6740499e-05 -10.016591 0 Loop time of 3.28264 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0163679448 -10.0165913182 -10.0165913182 Force two-norm initial, final = 0.055734 3.30033e-07 Force max component initial, final = 0.0523856 1.72544e-07 Final line search alpha, max atom move = 0.5 8.62718e-08 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1663 | 3.1663 | 3.1663 | 0.0 | 96.45 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.66 Comm | 0.024037 | 0.024037 | 0.024037 | 0.0 | 0.73 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.02 Other | | 0.07 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 1221724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221724 -10.018538 -10.018538 -3.6605429 3.6700578 -3.6593689 -10.992318 -10.018538 0 1221800 -10.018603 -10.018603 0.00096996096 0.0062773129 0.14420096 -0.14756839 -10.018603 0 1221900 -10.018604 -10.018604 0.026142968 0.0371119 -0.003154464 0.044471467 -10.018604 0 1222000 -10.018604 -10.018604 -0.019995848 -0.0255052 -0.003267116 -0.03121523 -10.018604 0 1222100 -10.018604 -10.018604 -0.00083269065 0.0011498546 0.00023557264 -0.0038834992 -10.018604 0 1222200 -10.018604 -10.018604 -0.00060509665 0.00013917813 -0.00020947431 -0.0017449938 -10.018604 0 1222300 -10.018604 -10.018604 -0.00016400355 -0.00019604109 1.4118824e-05 -0.00031008837 -10.018604 0 1222358 -10.018604 -10.018604 -0.00022879747 -0.00018072637 -0.00034124863 -0.00016441741 -10.018604 0 Loop time of 4.87388 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 = -10.0185383792 -10.0186038931 -10.0186038931 Force two-norm initial, final = 0.0324729 1.10914e-06 Force max component initial, final = 0.0288022 8.94107e-07 Final line search alpha, max atom move = 1 8.94107e-07 Iterations, force evaluations = 634 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7253 | 4.7253 | 4.7253 | 0.0 | 96.95 Neigh | 0.0083833 | 0.0083833 | 0.0083833 | 0.0 | 0.17 Comm | 0.034133 | 0.034133 | 0.034133 | 0.0 | 0.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.02 Other | | 0.1051 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222358 -10.01813 -10.01813 0.88554944 3.073866 -2.7306936 2.3134759 -10.01813 0 1222400 -10.018133 -10.018133 0.010435482 -0.12947778 0.1203036 0.040480624 -10.018133 0 1222500 -10.018133 -10.018133 0.0036775706 -0.0061559093 0.013123821 0.0040648002 -10.018133 0 1222600 -10.018133 -10.018133 0.00041062496 -0.0025616695 0.0017627105 0.0020308339 -10.018133 0 1222700 -10.018133 -10.018133 9.7689156e-05 4.3069318e-05 0.00014405372 0.00010594444 -10.018133 0 1222713 -10.018133 -10.018133 3.4958531e-07 1.1557938e-05 2.1861285e-05 -3.2370467e-05 -10.018133 0 Loop time of 2.78354 on 1 procs for 355 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 = -10.0181300123 -10.0181333042 -10.0181333042 Force two-norm initial, final = 0.0124365 4.63792e-07 Force max component initial, final = 0.00805309 8.48056e-08 Final line search alpha, max atom move = 0.5 4.24028e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7023 | 2.7023 | 2.7023 | 0.0 | 97.08 Neigh | 0.0023232 | 0.0023232 | 0.0023232 | 0.0 | 0.08 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 0.68 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.02 Other | | 0.05937 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222713 -10.014952 -10.014952 6.1944654 2.3756826 -1.2353978 17.443111 -10.014952 0 1222800 -10.015098 -10.015098 -0.17724907 0.1978789 -0.16534678 -0.56427932 -10.015098 0 1222900 -10.015098 -10.015098 -0.072279636 -0.044482911 -0.11629405 -0.056061944 -10.015098 0 1222996 -10.015098 -10.015098 -8.0815566e-05 -0.00046753663 -0.00052779683 0.00075288676 -10.015098 0 Loop time of 2.20555 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0149519982 -10.0150981354 -10.0150981354 Force two-norm initial, final = 0.0473231 3.17896e-06 Force max component initial, final = 0.0456999 1.97242e-06 Final line search alpha, max atom move = 1 1.97242e-06 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1328 | 2.1328 | 2.1328 | 0.0 | 96.70 Neigh | 0.0092039 | 0.0092039 | 0.0092039 | 0.0 | 0.42 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 0.71 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Other | | 0.04745 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1222996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222996 -10.009668 -10.009668 10.200648 0.9441077 -0.048495958 29.706332 -10.009668 0 1223000 -10.00973 -10.00973 -14.90845 -26.251107 -27.980925 9.5066812 -10.00973 0 1223100 -10.010082 -10.010082 0.020935124 0.011287835 -0.0070904193 0.058607956 -10.010082 0 1223200 -10.010082 -10.010082 0.0041311996 -0.0069553169 -0.021766527 0.041115442 -10.010082 0 1223300 -10.010082 -10.010082 -0.0011443541 0.0089193517 -0.0075328035 -0.0048196104 -10.010082 0 1223362 -10.010082 -10.010082 -1.3995691e-07 -6.9933579e-06 9.4177543e-06 -2.8442671e-06 -10.010082 0 Loop time of 2.84845 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0096682289 -10.0100819897 -10.0100819897 Force two-norm initial, final = 0.0798065 2.14989e-07 Force max component initial, final = 0.0778453 4.32941e-08 Final line search alpha, max atom move = 0.5 2.16471e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7453 | 2.7453 | 2.7453 | 0.0 | 96.38 Neigh | 0.020359 | 0.020359 | 0.020359 | 0.0 | 0.71 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.74 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Other | | 0.06119 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1223362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223362 -10.003326 -10.003326 12.899982 -0.16572664 0.99345172 37.872221 -10.003326 0 1223400 -10.003928 -10.003928 -2.2262332 -4.6656161 -0.81037554 -1.2027081 -10.003928 0 1223500 -10.003955 -10.003955 -0.29080292 -0.55760615 -0.20631602 -0.1084866 -10.003955 0 1223600 -10.003958 -10.003958 -0.29411699 0.068869557 -0.55306405 -0.39815648 -10.003958 0 1223700 -10.003961 -10.003961 -0.14882648 0.078344176 -0.29369347 -0.23113014 -10.003961 0 1223800 -10.003966 -10.003966 -0.031999665 -0.033034807 0.019915108 -0.082879295 -10.003966 0 1223900 -10.003966 -10.003966 -0.00062658288 0.00023698612 -0.0012398102 -0.00087692458 -10.003966 0 1224000 -10.003966 -10.003966 -6.148209e-05 -3.4617652e-05 -0.00018689059 3.706197e-05 -10.003966 0 1224100 -10.003966 -10.003966 -3.1029346e-05 -1.9224495e-05 1.3533648e-05 -8.739719e-05 -10.003966 0 1224102 -10.003966 -10.003966 9.20311e-07 1.6653453e-06 -2.3117197e-06 3.4073074e-06 -10.003966 0 Loop time of 5.67208 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 = -10.003325848 -10.0039659111 -10.0039659111 Force two-norm initial, final = 0.101698 5.19793e-08 Force max component initial, final = 0.0992786 1.35924e-08 Final line search alpha, max atom move = 0.5 6.7962e-09 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4877 | 5.4877 | 5.4877 | 0.0 | 96.75 Neigh | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.37 Comm | 0.040446 | 0.040446 | 0.040446 | 0.0 | 0.71 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.02 Other | | 0.1222 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1224102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224102 -9.9968282 -9.9968282 13.524946 -1.6284757 1.5530958 40.650217 -9.9968282 0 1224200 -9.997549 -9.997549 0.075320393 1.6132181 -0.072778089 -1.3144788 -9.997549 0 1224300 -9.9975514 -9.9975514 -0.009557447 -0.030455412 -0.0019190761 0.0037021474 -9.9975514 0 1224400 -9.9975514 -9.9975514 -0.025376883 -0.068996909 0.0063660601 -0.013499799 -9.9975514 0 1224500 -9.9975514 -9.9975514 0.00029307069 0.00015535612 -0.00065052765 0.0013743836 -9.9975514 0 1224600 -9.9975514 -9.9975514 -1.2973227e-05 4.2631835e-05 -8.0227129e-05 -1.3243864e-06 -9.9975514 0 1224700 -9.9975514 -9.9975514 -3.0412923e-07 5.1112025e-06 1.1326401e-05 -1.7349991e-05 -9.9975514 0 1224797 -9.9975514 -9.9975514 4.0454045e-08 4.2969351e-08 -5.6344663e-08 1.3473745e-07 -9.9975514 0 Loop time of 5.39183 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99682816772 -9.99755141549 -9.99755141549 Force two-norm initial, final = 0.109298 4.42439e-10 Force max component initial, final = 0.106609 3.53338e-10 Final line search alpha, max atom move = 1 3.53338e-10 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2054 | 5.2054 | 5.2054 | 0.0 | 96.54 Neigh | 0.030364 | 0.030364 | 0.030364 | 0.0 | 0.56 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.1159 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224797 -9.9907112 -9.9907112 13.272654 -2.1708481 1.6812003 40.307609 -9.9907112 0 1224800 -9.9907684 -9.9907684 10.247863 5.9783567 4.4099558 20.355277 -9.9907684 0 1224900 -9.9913879 -9.9913879 -1.3377664 -0.67167395 -1.5810408 -1.7605844 -9.9913879 0 1225000 -9.9914034 -9.9914034 0.024665203 0.073361189 -0.023975594 0.024610014 -9.9914034 0 1225100 -9.9914036 -9.9914036 -0.0048969034 0.0064447726 -0.011942538 -0.0091929448 -9.9914036 0 1225200 -9.9914036 -9.9914036 -0.0036399202 0.00029063387 -0.0028386036 -0.0083717908 -9.9914036 0 1225300 -9.9914036 -9.9914036 3.1272755e-05 -0.0002776932 -0.00017140207 0.00054291353 -9.9914036 0 1225400 -9.9914036 -9.9914036 0.00034181823 0.00060336116 0.00031119622 0.00011089731 -9.9914036 0 1225500 -9.9914036 -9.9914036 7.3900403e-05 5.0978253e-05 0.000212146 -4.1423044e-05 -9.9914036 0 1225503 -9.9914036 -9.9914036 5.1627552e-08 1.8774114e-06 -8.1451587e-07 -9.0801291e-07 -9.9914036 0 Loop time of 5.4219 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 = -9.9907112417 -9.99140361332 -9.99140361332 Force two-norm initial, final = 0.108404 1.41652e-07 Force max component initial, final = 0.105762 2.29496e-08 Final line search alpha, max atom move = 0.5 1.14748e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2398 | 5.2398 | 5.2398 | 0.0 | 96.64 Neigh | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.47 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.72 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.02 Other | | 0.1166 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225503 -9.9938583 -9.9938583 -4.892041 -1.0525275 1.3364486 -14.960044 -9.9938583 0 1225600 -9.9939685 -9.9939685 -0.12816656 0.50273534 -0.2849473 -0.60228773 -9.9939685 0 1225700 -9.993969 -9.993969 -0.045986055 -0.05934802 -0.052892915 -0.025717229 -9.993969 0 1225800 -9.9939691 -9.9939691 0.018071149 -0.061978115 0.060797316 0.055394247 -9.9939691 0 1225900 -9.9939691 -9.9939691 0.012018281 0.0026611706 0.018237838 0.015155833 -9.9939691 0 1226000 -9.9939691 -9.9939691 -3.2287715e-05 -0.0054372192 0.005856028 -0.00051567191 -9.9939691 0 1226100 -9.9939691 -9.9939691 -0.010681607 -0.01732519 -0.0042731294 -0.010446503 -9.9939691 0 1226200 -9.9939691 -9.9939691 -8.723681e-05 -0.0051504683 0.0034494907 0.0014392671 -9.9939691 0 1226300 -9.9939691 -9.9939691 3.3528851e-05 8.6237096e-05 -5.1286324e-05 6.5635782e-05 -9.9939691 0 1226400 -9.9939691 -9.9939691 -2.4195826e-05 -2.6804965e-05 3.3253571e-05 -7.9036083e-05 -9.9939691 0 1226500 -9.9939691 -9.9939691 7.4731072e-08 -3.6913187e-08 1.2595298e-07 1.3515342e-07 -9.9939691 0 1226559 -9.9939691 -9.9939691 3.7950477e-09 -3.1094142e-08 -6.3641005e-09 4.8843385e-08 -9.9939691 0 Loop time of 8.14351 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99385831609 -9.99396912156 -9.99396912156 Force two-norm initial, final = 0.040367 1.79588e-10 Force max component initial, final = 0.0392727 1.28225e-10 Final line search alpha, max atom move = 0.5 6.41124e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9013 | 7.9013 | 7.9013 | 0.0 | 97.03 Neigh | 0.0082021 | 0.0082021 | 0.0082021 | 0.0 | 0.10 Comm | 0.056994 | 0.056994 | 0.056994 | 0.0 | 0.70 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.1755 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1226559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226559 -9.9878802 -9.9878802 11.937517 -2.6721807 2.0917025 36.393028 -9.9878802 0 1226600 -9.9884178 -9.9884178 -0.23510173 -0.008417803 -0.24346647 -0.45342093 -9.9884178 0 1226700 -9.988445 -9.988445 -0.26420526 -0.35022938 -0.14922794 -0.29315847 -9.988445 0 1226800 -9.9884455 -9.9884455 0.078906034 0.12024761 0.15217306 -0.035702564 -9.9884455 0 1226900 -9.9884458 -9.9884458 -0.0402042 0.0010159423 -0.0055579169 -0.11607063 -9.9884458 0 1227000 -9.988446 -9.988446 0.03328624 0.024161236 0.042000027 0.033697458 -9.988446 0 1227100 -9.988446 -9.988446 0.003326131 -0.018034054 -0.0030717483 0.031084195 -9.988446 0 1227200 -9.988446 -9.988446 -0.0014499132 -0.0014290873 -0.0043149762 0.0013943237 -9.988446 0 1227300 -9.988446 -9.988446 -4.2353422e-06 0.00032862744 -0.00027312122 -6.8212252e-05 -9.988446 0 1227400 -9.988446 -9.988446 7.6163071e-06 0.00012443794 -5.3030733e-05 -4.8558287e-05 -9.988446 0 1227500 -9.988446 -9.988446 5.9901991e-06 1.9056545e-05 1.6168704e-05 -1.7254652e-05 -9.988446 0 1227600 -9.988446 -9.988446 8.618645e-08 -1.2949058e-09 2.6636499e-07 -6.5107291e-09 -9.988446 0 1227614 -9.988446 -9.988446 8.2527548e-09 -2.5096532e-08 3.9955881e-08 9.8989158e-09 -9.988446 0 Loop time of 8.0563 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98788024155 -9.98844603021 -9.98844603021 Force two-norm initial, final = 0.0980611 1.82531e-10 Force max component initial, final = 0.095518 1.04911e-10 Final line search alpha, max atom move = 0.5 5.24556e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7956 | 7.7956 | 7.7956 | 0.0 | 96.76 Neigh | 0.02725 | 0.02725 | 0.02725 | 0.0 | 0.34 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 0.72 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.02 Other | | 0.1742 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1227614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227614 -9.9831629 -9.9831629 10.368329 -2.7876575 1.7812922 32.111352 -9.9831629 0 1227700 -9.9836033 -9.9836033 0.0056532691 0.035034062 -0.19169439 0.17362013 -9.9836033 0 1227800 -9.9836057 -9.9836057 -0.046497645 0.065546642 -0.10444431 -0.10059527 -9.9836057 0 1227900 -9.9836057 -9.9836057 0.00063592465 0.0070128599 0.0074268134 -0.012531899 -9.9836057 0 1228000 -9.9836058 -9.9836058 -0.0047747518 -0.0043739507 -0.0050911384 -0.0048591664 -9.9836058 0 1228100 -9.9836058 -9.9836058 0.00031520157 0.00022441441 0.00027450145 0.00044668883 -9.9836058 0 1228200 -9.9836058 -9.9836058 -0.0005533395 7.2822297e-05 -0.00017455605 -0.0015582848 -9.9836058 0 1228300 -9.9836058 -9.9836058 1.6281825e-05 -1.7631656e-05 -7.53761e-06 7.401474e-05 -9.9836058 0 1228325 -9.9836058 -9.9836058 1.282035e-06 -2.5452184e-05 -1.4513688e-05 4.3811978e-05 -9.9836058 0 Loop time of 5.50168 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 = -9.98316285847 -9.98360575185 -9.98360575185 Force two-norm initial, final = 0.0866182 1.65592e-07 Force max component initial, final = 0.0843187 1.1504e-07 Final line search alpha, max atom move = 0.5 5.75199e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3244 | 5.3244 | 5.3244 | 0.0 | 96.78 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.34 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.71 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.1183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228325 -9.9792106 -9.9792106 8.7793882 -2.5035421 1.5584817 27.283225 -9.9792106 0 1228400 -9.979529 -9.979529 1.1832344 1.2650795 1.4411765 0.84344725 -9.979529 0 1228500 -9.9795314 -9.9795314 -0.068623456 -0.11902702 -0.019203573 -0.06763978 -9.9795314 0 1228600 -9.9795315 -9.9795315 -0.011807498 0.045259658 -0.012022273 -0.068659879 -9.9795315 0 1228700 -9.9795315 -9.9795315 0.010043539 -0.0067865669 0.016911658 0.020005525 -9.9795315 0 1228800 -9.9795315 -9.9795315 0.00011002472 0.00058830465 0.00010345159 -0.00036168208 -9.9795315 0 1228900 -9.9795315 -9.9795315 7.3033217e-06 1.0181629e-05 7.1369573e-06 4.5913788e-06 -9.9795315 0 1229000 -9.9795315 -9.9795315 3.6550947e-07 6.0817115e-08 4.7393114e-07 5.6178016e-07 -9.9795315 0 1229038 -9.9795315 -9.9795315 9.0193967e-08 9.0843539e-08 7.1184224e-08 1.0855414e-07 -9.9795315 0 Loop time of 5.44296 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 = -9.97921058521 -9.97953151981 -9.97953151981 Force two-norm initial, final = 0.0736258 4.1908e-10 Force max component initial, final = 0.0716701 2.85157e-10 Final line search alpha, max atom move = 1 2.85157e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.271 | 5.271 | 5.271 | 0.0 | 96.84 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 0.27 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.71 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.02 Other | | 0.1174 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1229038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229038 -9.9760385 -9.9760385 6.9871382 -2.2125269 1.2498771 21.924064 -9.9760385 0 1229100 -9.9762427 -9.9762427 0.83213175 0.58669831 0.43239588 1.4773011 -9.9762427 0 1229200 -9.9762493 -9.9762493 -0.11429306 -0.29225725 -0.040073326 -0.010548593 -9.9762493 0 1229300 -9.9762494 -9.9762494 0.065076027 0.092089609 0.058708673 0.044429798 -9.9762494 0 1229400 -9.9762494 -9.9762494 0.00074579262 0.0013522886 -0.0012249093 0.0021099986 -9.9762494 0 1229500 -9.9762495 -9.9762495 -0.030457881 -0.028820353 -0.022393106 -0.040160185 -9.9762495 0 1229600 -9.9762495 -9.9762495 -0.0062990501 -0.0073885143 -0.0049975158 -0.0065111203 -9.9762495 0 1229700 -9.9762495 -9.9762495 -0.0026776679 -0.0031557062 -0.0021545703 -0.0027227272 -9.9762495 0 1229759 -9.9762495 -9.9762495 0.00033969217 0.00020837885 0.00047060399 0.00034009368 -9.9762495 0 Loop time of 5.52138 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9760385432 -9.97624946518 -9.97624946518 Force two-norm initial, final = 0.0592259 2.12401e-06 Force max component initial, final = 0.0576128 1.23699e-06 Final line search alpha, max atom move = 1 1.23699e-06 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3507 | 5.3507 | 5.3507 | 0.0 | 96.91 Neigh | 0.010864 | 0.010864 | 0.010864 | 0.0 | 0.20 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.71 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.02 Other | | 0.1196 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 Neighbor list builds = 10 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229759 -9.97363 -9.97363 5.3344263 -1.7135618 0.94712283 16.769718 -9.97363 0 1229800 -9.9737479 -9.9737479 0.081281635 -0.7215573 1.7762264 -0.81082425 -9.9737479 0 1229900 -9.9737539 -9.9737539 -0.022943869 0.034893297 -0.093313146 -0.010411758 -9.9737539 0 1230000 -9.9737539 -9.9737539 0.002578535 -0.0064481968 0.054933857 -0.040750055 -9.9737539 0 1230100 -9.973754 -9.973754 0.0033140166 -0.010951801 0.0059948574 0.014898994 -9.973754 0 1230200 -9.973754 -9.973754 -0.0012662653 0.0010262618 0.0016880715 -0.0065131293 -9.973754 0 1230300 -9.973754 -9.973754 -0.00019530185 -0.00024766722 -0.00027448455 -6.3753781e-05 -9.973754 0 Loop time of 4.19435 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97363003759 -9.97375396677 -9.97375396677 Force two-norm initial, final = 0.0452953 1.16812e-06 Force max component initial, final = 0.0440809 7.21662e-07 Final line search alpha, max atom move = 1 7.21662e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0534 | 4.0534 | 4.0534 | 0.0 | 96.64 Neigh | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.46 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 0.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.09047 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1230300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230300 -9.9719729 -9.9719729 3.7504857 -1.0659588 0.65773614 11.65968 -9.9719729 0 1230400 -9.9720328 -9.9720328 -0.0015383603 0.023342005 -0.062488297 0.034531211 -9.9720328 0 1230500 -9.9720329 -9.9720329 0.020747324 0.016462059 0.036720091 0.0090598219 -9.9720329 0 1230600 -9.9720329 -9.9720329 0.0080432564 0.013551665 0.0052226823 0.0053554222 -9.9720329 0 1230700 -9.9720329 -9.9720329 -3.5586743e-05 -1.5104551e-05 -6.7774029e-06 -8.4878277e-05 -9.9720329 0 1230800 -9.9720329 -9.9720329 -1.0095027e-05 -5.7122752e-05 -6.8515423e-05 9.5353094e-05 -9.9720329 0 1230900 -9.9720329 -9.9720329 5.3763755e-06 1.4460708e-05 1.0489139e-05 -8.8207199e-06 -9.9720329 0 1231000 -9.9720329 -9.9720329 -1.0282346e-06 -1.4557015e-06 -1.8461851e-06 2.171829e-07 -9.9720329 0 1231006 -9.9720329 -9.9720329 7.8880314e-09 3.7572622e-07 -3.6530986e-07 1.3247738e-08 -9.9720329 0 Loop time of 5.44583 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 = -9.97197293508 -9.97203286188 -9.97203286188 Force two-norm initial, final = 0.0314505 1.59e-09 Force max component initial, final = 0.0306557 9.88037e-10 Final line search alpha, max atom move = 0.5 4.94019e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2796 | 5.2796 | 5.2796 | 0.0 | 96.95 Neigh | 0.0087471 | 0.0087471 | 0.0087471 | 0.0 | 0.16 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.02 Other | | 0.118 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1231006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231006 -9.9710564 -9.9710564 1.9568035 -0.81970702 0.33875579 6.3513616 -9.9710564 0 1231100 -9.9710747 -9.9710747 0.087650124 0.0096754865 0.17949197 0.073782913 -9.9710747 0 1231200 -9.9710748 -9.9710748 -0.0068269533 -0.008988297 -0.037975405 0.026482842 -9.9710748 0 1231300 -9.9710748 -9.9710748 -0.0027225788 0.0059124569 -0.0031403041 -0.010939889 -9.9710748 0 1231400 -9.9710748 -9.9710748 -0.003993823 -1.822004e-05 -0.00674198 -0.0052212689 -9.9710748 0 1231500 -9.9710748 -9.9710748 0.0038688719 0.0063617542 0.0012423433 0.0040025181 -9.9710748 0 1231600 -9.9710748 -9.9710748 -0.00029203318 -7.7758779e-05 -0.00053756437 -0.00026077637 -9.9710748 0 1231700 -9.9710748 -9.9710748 0.0001513547 0.00033949755 2.812989e-05 8.6436653e-05 -9.9710748 0 1231704 -9.9710748 -9.9710748 4.553518e-05 8.8523859e-05 6.756953e-06 4.1324727e-05 -9.9710748 0 Loop time of 5.33285 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97105637881 -9.97107483919 -9.97107483919 Force two-norm initial, final = 0.0172072 2.68284e-07 Force max component initial, final = 0.0167018 2.32809e-07 Final line search alpha, max atom move = 1 2.32809e-07 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1707 | 5.1707 | 5.1707 | 0.0 | 96.96 Neigh | 0.0083947 | 0.0083947 | 0.0083947 | 0.0 | 0.16 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 0.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.02 Other | | 0.115 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1231704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231704 -9.9708654 -9.9708654 0.57199594 0.065840777 0.15067707 1.49947 -9.9708654 0 1231800 -9.9708664 -9.9708664 -0.022239961 -0.087111731 0.013530401 0.0068614485 -9.9708664 0 1231900 -9.9708664 -9.9708664 -0.0086024871 -0.029700269 -0.0028123699 0.0067051779 -9.9708664 0 1232000 -9.9708664 -9.9708664 -0.0050570822 -0.0054806316 -0.0040340078 -0.0056566071 -9.9708664 0 1232100 -9.9708664 -9.9708664 -0.00070303866 0.00064639316 -0.00023265041 -0.0025228587 -9.9708664 0 1232200 -9.9708664 -9.9708664 -0.00032948193 -0.0002534174 -3.1836922e-05 -0.00070319148 -9.9708664 0 1232300 -9.9708664 -9.9708664 -0.00077542082 -0.00047868844 -0.00070643034 -0.0011411437 -9.9708664 0 1232318 -9.9708664 -9.9708664 0.0001518017 0.00030780565 0.00027834064 -0.0001307412 -9.9708664 0 Loop time of 4.74449 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97086544133 -9.97086642915 -9.97086642915 Force two-norm initial, final = 0.00404088 1.172e-06 Force max component initial, final = 0.00394342 8.09508e-07 Final line search alpha, max atom move = 1 8.09508e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6082 | 4.6082 | 4.6082 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.02 Other | | 0.1025 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232318 -9.9713965 -9.9713965 -1.1226819 0.27663551 -0.19391035 -3.450771 -9.9713965 0 1232400 -9.9714021 -9.9714021 0.00080055549 0.00095196633 0.0024523548 -0.0010026546 -9.9714021 0 1232500 -9.9714021 -9.9714021 0.0018933422 -0.0046235896 0.0025237452 0.007779871 -9.9714021 0 1232600 -9.9714021 -9.9714021 0.0018676975 0.002771792 0.002974098 -0.00014279752 -9.9714021 0 1232700 -9.9714021 -9.9714021 -1.6896069e-05 0.00011538891 -6.7874927e-05 -9.820219e-05 -9.9714021 0 1232797 -9.9714021 -9.9714021 -0.00010836158 8.2950469e-05 -0.00031790741 -9.012779e-05 -9.9714021 0 Loop time of 3.6059 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.971396499 -9.97140208675 -9.97140208675 Force two-norm initial, final = 0.00930223 9.04861e-07 Force max component initial, final = 0.00907532 8.36037e-07 Final line search alpha, max atom move = 1 8.36037e-07 Iterations, force evaluations = 479 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 97.04 Neigh | 0.002377 | 0.002377 | 0.002377 | 0.0 | 0.07 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 0.70 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.07817 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 1232797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232797 -9.9726604 -9.9726604 -2.6250953 0.87792217 -0.44580407 -8.3074041 -9.9726604 0 1232800 -9.9726631 -9.9726631 1.4193064 -1.7488506 0.38871429 5.6180556 -9.9726631 0 1232900 -9.9726927 -9.9726927 -0.051451724 -0.15687357 -0.080954749 0.083473149 -9.9726927 0 1233000 -9.9726927 -9.9726927 -0.025465189 -0.046185574 -0.038850715 0.0086407223 -9.9726927 0 1233100 -9.9726927 -9.9726927 -0.0059050495 0.0073877686 0.0080452365 -0.033148154 -9.9726927 0 1233200 -9.9726927 -9.9726927 -0.00078389773 -0.0018501564 0.00038619974 -0.00088773657 -9.9726927 0 1233300 -9.9726927 -9.9726927 0.0050101012 0.0040063204 0.009577009 0.0014469742 -9.9726927 0 1233400 -9.9726927 -9.9726927 -3.3861202e-05 -5.1706665e-05 4.699424e-06 -5.4576366e-05 -9.9726927 0 1233500 -9.9726927 -9.9726927 -2.2836825e-05 3.4990023e-05 2.938419e-05 -0.00013288469 -9.9726927 0 1233503 -9.9726927 -9.9726927 -4.4431162e-08 -2.0530769e-05 2.1032797e-05 -6.3532146e-07 -9.9726927 0 Loop time of 5.38136 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 = -9.97266044027 -9.97269274046 -9.97269274046 Force two-norm initial, final = 0.0224288 9.71251e-08 Force max component initial, final = 0.0218468 5.5306e-08 Final line search alpha, max atom move = 0.5 2.7653e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2199 | 5.2199 | 5.2199 | 0.0 | 97.00 Neigh | 0.0064113 | 0.0064113 | 0.0064113 | 0.0 | 0.12 Comm | 0.037788 | 0.037788 | 0.037788 | 0.0 | 0.70 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1163 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233503 -9.9746645 -9.9746645 -4.0613134 1.2973168 -0.70850748 -12.77275 -9.9746645 0 1233600 -9.9747434 -9.9747434 0.21154461 1.0585841 -0.073079417 -0.35087084 -9.9747434 0 1233700 -9.9747442 -9.9747442 0.01669057 -0.0028804202 0.01954239 0.03340974 -9.9747442 0 1233800 -9.9747442 -9.9747442 0.0036279973 0.0099418222 0.00019899061 0.00074317918 -9.9747442 0 1233900 -9.9747442 -9.9747442 -0.00098290602 -0.0010220416 -0.00073096976 -0.0011957067 -9.9747442 0 1234000 -9.9747442 -9.9747442 0.00047599647 -6.2277338e-05 0.00037921615 0.0011110506 -9.9747442 0 1234061 -9.9747442 -9.9747442 8.5055476e-06 4.8165065e-05 1.9141303e-05 -4.1789725e-05 -9.9747442 0 Loop time of 4.22771 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97466453569 -9.97474420921 -9.97474420921 Force two-norm initial, final = 0.0344952 1.75578e-07 Force max component initial, final = 0.0335857 1.26623e-07 Final line search alpha, max atom move = 1 1.26623e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0971 | 4.0971 | 4.0971 | 0.0 | 96.91 Neigh | 0.0091009 | 0.0091009 | 0.0091009 | 0.0 | 0.22 Comm | 0.029879 | 0.029879 | 0.029879 | 0.0 | 0.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.01 Other | | 0.09093 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234061 -9.977423 -9.977423 -5.4979821 1.6847039 -0.95792679 -17.220724 -9.977423 0 1234100 -9.9775626 -9.9775626 -0.56120113 -1.171543 -0.043159684 -0.46890069 -9.9775626 0 1234200 -9.9775704 -9.9775704 -0.011733962 -0.11853539 0.11457912 -0.031245614 -9.9775704 0 1234300 -9.9775708 -9.9775708 0.024470063 0.055393105 -0.00024161798 0.018258702 -9.9775708 0 1234400 -9.9775708 -9.9775708 -0.016277115 -0.052203104 0.030818513 -0.027446753 -9.9775708 0 1234500 -9.9775709 -9.9775709 0.0056933719 0.0064069496 0.010593083 8.0083109e-05 -9.9775709 0 1234600 -9.9775709 -9.9775709 -0.0062532195 -0.0066542203 -0.0085333389 -0.0035720993 -9.9775709 0 1234700 -9.9775709 -9.9775709 0.00048604352 0.00038750899 0.00047857151 0.00059205007 -9.9775709 0 1234767 -9.9775709 -9.9775709 -2.6845378e-08 1.1531954e-06 -1.3905371e-06 1.5680552e-07 -9.9775709 0 Loop time of 5.45887 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 = -9.97742295736 -9.97757087032 -9.97757087032 Force two-norm initial, final = 0.046492 8.19006e-08 Force max component initial, final = 0.045273 1.68731e-08 Final line search alpha, max atom move = 0.5 8.43657e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2919 | 5.2919 | 5.2919 | 0.0 | 96.94 Neigh | 0.0091846 | 0.0091846 | 0.0091846 | 0.0 | 0.17 Comm | 0.038626 | 0.038626 | 0.038626 | 0.0 | 0.71 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.02 Other | | 0.1181 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1234767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234767 -9.9809522 -9.9809522 -6.8292437 1.9446404 -1.1028034 -21.329568 -9.9809522 0 1234800 -9.9811673 -9.9811673 0.25530769 -0.31787197 0.76185498 0.32194004 -9.9811673 0 1234900 -9.9811821 -9.9811821 -0.13090731 -0.73818042 -0.2415434 0.58700189 -9.9811821 0 1235000 -9.9811863 -9.9811863 0.089673371 0.066330154 -0.03349447 0.23618443 -9.9811863 0 1235100 -9.9811865 -9.9811865 0.016494851 0.14614166 -0.018882347 -0.077774758 -9.9811865 0 1235200 -9.9811866 -9.9811866 -0.024036321 -0.059238724 -0.050676377 0.037806139 -9.9811866 0 1235300 -9.9811866 -9.9811866 0.017462155 0.0010028953 -0.0095769552 0.060960525 -9.9811866 0 1235400 -9.9811866 -9.9811866 0.033211894 0.029832542 0.034717886 0.035085253 -9.9811866 0 1235500 -9.9811866 -9.9811866 -0.0028208459 -0.0029753045 -0.003048352 -0.0024388811 -9.9811866 0 1235600 -9.9811866 -9.9811866 -1.0320838e-05 0.00018605861 0.00027553174 -0.00049255286 -9.9811866 0 1235700 -9.9811866 -9.9811866 0.00042760139 0.00046788951 0.00037582677 0.00043908789 -9.9811866 0 1235800 -9.9811866 -9.9811866 -1.0088864e-05 -0.00017311185 -8.2406885e-05 0.00022525215 -9.9811866 0 1235900 -9.9811866 -9.9811866 -2.4402401e-05 2.1563203e-05 -7.2606159e-05 -2.2164247e-05 -9.9811866 0 1236000 -9.9811866 -9.9811866 -2.1010543e-07 2.0847371e-07 -6.1402279e-07 -2.247672e-07 -9.9811866 0 1236020 -9.9811866 -9.9811866 -3.6085805e-07 -1.2530274e-06 6.1251168e-07 -4.4205845e-07 -9.9811866 0 Loop time of 9.53161 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 = -9.98095223209 -9.98118662953 -9.98118662953 Force two-norm initial, final = 0.0575533 4.03625e-09 Force max component initial, final = 0.0560606 3.29215e-09 Final line search alpha, max atom move = 1 3.29215e-09 Iterations, force evaluations = 1253 2503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2435 | 9.2435 | 9.2435 | 0.0 | 96.98 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 0.14 Comm | 0.067284 | 0.067284 | 0.067284 | 0.0 | 0.71 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.02 Other | | 0.2052 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236020 -9.9852514 -9.9852514 -8.1179458 2.2183476 -1.3165029 -25.255682 -9.9852514 0 1236100 -9.9855853 -9.9855853 -0.031125123 -0.090916844 -0.018877197 0.01641867 -9.9855853 0 1236200 -9.9855874 -9.9855874 -0.13210741 -0.21616236 -0.054628567 -0.1255313 -9.9855874 0 1236300 -9.9855874 -9.9855874 -0.0080772342 -0.016510499 0.0002767498 -0.007997953 -9.9855874 0 1236400 -9.9855874 -9.9855874 -0.00037304012 -0.0021202847 0.00023416193 0.00076700242 -9.9855874 0 1236500 -9.9855874 -9.9855874 2.981445e-05 2.4528519e-05 9.1211314e-05 -2.6296483e-05 -9.9855874 0 1236600 -9.9855874 -9.9855874 -1.8104316e-07 -1.5760599e-07 -3.6339023e-07 -2.2133264e-08 -9.9855874 0 1236662 -9.9855874 -9.9855874 3.6056385e-10 2.2633067e-08 5.2160667e-09 -2.6767443e-08 -9.9855874 0 Loop time of 5.07492 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 = -9.98525141537 -9.98558744789 -9.98558744789 Force two-norm initial, final = 0.0681277 1.4016e-10 Force max component initial, final = 0.0663582 7.03313e-11 Final line search alpha, max atom move = 1 7.03313e-11 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.906 | 4.906 | 4.906 | 0.0 | 96.67 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.45 Comm | 0.036369 | 0.036369 | 0.036369 | 0.0 | 0.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.109 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1236662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236662 -9.9902891 -9.9902891 -9.3650645 2.2379764 -1.626301 -28.706869 -9.9902891 0 1236700 -9.9907047 -9.9907047 -0.19841173 -0.85119676 1.1026483 -0.84668669 -9.9907047 0 1236800 -9.9907298 -9.9907298 -0.023902467 0.073111536 -0.11288522 -0.031933715 -9.9907298 0 1236900 -9.9907304 -9.9907304 -0.0033465561 -0.0068179742 0.013464832 -0.016686526 -9.9907304 0 1237000 -9.9907304 -9.9907304 -0.00068007723 -0.00049939293 -0.0016400528 9.9214036e-05 -9.9907304 0 1237100 -9.9907304 -9.9907304 -0.00031278224 -0.00013511713 -0.00029166673 -0.00051156286 -9.9907304 0 1237200 -9.9907304 -9.9907304 -5.6978224e-05 -8.8168516e-05 6.2374456e-06 -8.90036e-05 -9.9907304 0 1237300 -9.9907304 -9.9907304 -9.0018345e-05 -6.8460206e-05 -4.7931599e-05 -0.00015366323 -9.9907304 0 1237318 -9.9907304 -9.9907304 -1.8169069e-05 2.9824457e-05 2.175665e-05 -0.00010608831 -9.9907304 0 Loop time of 5.09366 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99028913567 -9.99073043772 -9.99073043772 Force two-norm initial, final = 0.0773916 2.95904e-07 Force max component initial, final = 0.0753973 2.78643e-07 Final line search alpha, max atom move = 1 2.78643e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9104 | 4.9104 | 4.9104 | 0.0 | 96.40 Neigh | 0.035616 | 0.035616 | 0.035616 | 0.0 | 0.70 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.1094 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237318 -9.9959513 -9.9959513 -10.409378 2.1187042 -1.7503108 -31.596526 -9.9959513 0 1237400 -9.9964795 -9.9964795 -1.2994787 -1.3217979 -1.8779586 -0.69867967 -9.9964795 0 1237500 -9.9964857 -9.9964857 -0.3120741 -0.40922386 -0.42353523 -0.10346321 -9.9964857 0 1237600 -9.9964868 -9.9964868 0.13929639 0.29811158 -0.07350357 0.19328116 -9.9964868 0 1237700 -9.9964875 -9.9964875 0.13352179 0.058340085 0.042271659 0.29995362 -9.9964875 0 1237800 -9.9964875 -9.9964875 0.014826 0.01265258 0.015431347 0.016394072 -9.9964875 0 1237900 -9.9964875 -9.9964875 -0.0049974412 -0.011168741 0.003350266 -0.0071738485 -9.9964875 0 1238000 -9.9964875 -9.9964875 -0.00052592855 0.0019963113 -0.0033165576 -0.00025753932 -9.9964875 0 1238100 -9.9964875 -9.9964875 0.0003464639 0.00064423505 0.00065275252 -0.00025759589 -9.9964875 0 1238200 -9.9964875 -9.9964875 0.00069073763 0.0008665619 0.00088051929 0.0003251317 -9.9964875 0 1238300 -9.9964875 -9.9964875 0.00013249113 0.00011841212 0.0001174077 0.00016165357 -9.9964875 0 1238400 -9.9964875 -9.9964875 -1.3564178e-06 -4.6492654e-07 -1.3850171e-06 -2.2193099e-06 -9.9964875 0 1238500 -9.9964875 -9.9964875 -8.1267677e-07 3.4083156e-07 -1.3036892e-06 -1.4751727e-06 -9.9964875 0 1238600 -9.9964875 -9.9964875 -2.5494545e-08 -4.1162934e-08 1.5697524e-08 -5.1018225e-08 -9.9964875 0 1238640 -9.9964875 -9.9964875 -1.6091819e-09 -9.474701e-10 -3.3219781e-09 -5.5809767e-10 -9.9964875 0 Loop time of 10.1259 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99595132098 -9.99648753451 -9.99648753451 Force two-norm initial, final = 0.0850734 1.02167e-11 Force max component initial, final = 0.0829513 8.71774e-12 Final line search alpha, max atom move = 1 8.71774e-12 Iterations, force evaluations = 1322 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8053 | 9.8053 | 9.8053 | 0.0 | 96.83 Neigh | 0.027817 | 0.027817 | 0.027817 | 0.0 | 0.27 Comm | 0.072151 | 0.072151 | 0.072151 | 0.0 | 0.71 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.2187 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1238640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238640 -10.002004 -10.002004 -10.956744 1.6561907 -1.8333685 -32.693054 -10.002004 0 1238700 -10.002574 -10.002574 -0.30066811 -0.24423853 -0.33052075 -0.32724506 -10.002574 0 1238800 -10.002588 -10.002588 0.30072391 0.78066584 0.27523983 -0.15373393 -10.002588 0 1238900 -10.002588 -10.002588 -0.026287931 0.083845111 -0.037995305 -0.1247136 -10.002588 0 1239000 -10.002588 -10.002588 -0.033410061 -0.049691509 -0.011899895 -0.038638779 -10.002588 0 1239100 -10.002588 -10.002588 0.00038864774 0.00041551995 0.00045239053 0.00029803275 -10.002588 0 1239200 -10.002588 -10.002588 -0.00011781479 -2.634002e-05 -6.5241894e-06 -0.00032058016 -10.002588 0 1239300 -10.002588 -10.002588 1.6848438e-07 -1.0685193e-07 -4.5574718e-08 6.5787979e-07 -10.002588 0 1239353 -10.002588 -10.002588 2.9578816e-08 7.6869806e-08 -8.6518666e-08 9.8385308e-08 -10.002588 0 Loop time of 5.45837 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 = -10.0020040325 -10.0025877946 -10.0025877946 Force two-norm initial, final = 0.0879485 5.81719e-10 Force max component initial, final = 0.0857901 2.58188e-10 Final line search alpha, max atom move = 0.5 1.29094e-10 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2747 | 5.2747 | 5.2747 | 0.0 | 96.63 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.47 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 0.73 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.02 Other | | 0.1176 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1239353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239353 -10.007996 -10.007996 -10.462638 1.1299335 -1.5448598 -30.972988 -10.007996 0 1239400 -10.008512 -10.008512 -0.31727127 0.76121865 -0.81438392 -0.89864853 -10.008512 0 1239500 -10.008535 -10.008535 -0.017733076 -0.019743106 -0.00041158794 -0.033044534 -10.008535 0 1239600 -10.008536 -10.008536 0.0019302148 0.004727828 -0.0018076491 0.0028704656 -10.008536 0 1239700 -10.008536 -10.008536 -0.00019085392 -0.00055875419 0.00018400188 -0.00019780944 -10.008536 0 1239708 -10.008536 -10.008536 1.6256506e-07 -7.5937804e-06 7.8079958e-06 2.7347982e-07 -10.008536 0 Loop time of 2.77963 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 = -10.0079962573 -10.0085356899 -10.0085356899 Force two-norm initial, final = 0.0832941 5.17768e-07 Force max component initial, final = 0.0812378 1.47485e-07 Final line search alpha, max atom move = 0.5 7.37424e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6742 | 2.6742 | 2.6742 | 0.0 | 96.21 Neigh | 0.024908 | 0.024908 | 0.024908 | 0.0 | 0.90 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.05935 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1239708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239708 -10.013208 -10.013208 -8.8556922 0.43348032 -0.88350044 -26.117056 -10.013208 0 1239800 -10.013591 -10.013591 0.063638263 -0.030548899 0.020449708 0.20101398 -10.013591 0 1239900 -10.013593 -10.013593 -0.13189832 -0.14114872 -0.19855441 -0.055991834 -10.013593 0 1240000 -10.013593 -10.013593 -0.042182022 -0.050579529 -0.060477858 -0.015488678 -10.013593 0 1240100 -10.013593 -10.013593 -0.012836052 -0.029847986 -0.017625868 0.0089656975 -10.013593 0 1240200 -10.013593 -10.013593 0.02967073 0.051765843 0.01748014 0.019766207 -10.013593 0 1240300 -10.013593 -10.013593 -0.0055446843 -0.0040886573 -0.002691872 -0.0098535234 -10.013593 0 1240400 -10.013593 -10.013593 0.00037483412 0.00066434406 -0.00052690737 0.00098706568 -10.013593 0 1240478 -10.013593 -10.013593 0.00011816764 0.00015065167 8.0126533e-05 0.0001237247 -10.013593 0 Loop time of 5.97833 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0132084189 -10.0135929062 -10.0135929062 Force two-norm initial, final = 0.07017 6.83539e-07 Force max component initial, final = 0.0684711 3.94776e-07 Final line search alpha, max atom move = 1 3.94776e-07 Iterations, force evaluations = 770 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7825 | 5.7825 | 5.7825 | 0.0 | 96.72 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.38 Comm | 0.043012 | 0.043012 | 0.043012 | 0.0 | 0.72 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.02 Other | | 0.1289 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1240478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240478 -10.016708 -10.016708 -6.0141556 -0.78385221 0.0081714168 -17.266786 -10.016708 0 1240500 -10.016851 -10.016851 -0.16547965 -2.033574 -0.15638585 1.6935209 -10.016851 0 1240600 -10.016871 -10.016871 0.46057885 0.48004474 0.49152738 0.41016441 -10.016871 0 1240700 -10.016871 -10.016871 0.079740386 0.076245105 0.10522864 0.057747416 -10.016871 0 1240800 -10.016871 -10.016871 0.017803069 0.013211544 0.033970667 0.0062269966 -10.016871 0 1240900 -10.016871 -10.016871 -0.01329249 -0.033799137 -0.0013099076 -0.0047684269 -10.016871 0 1241000 -10.016871 -10.016871 0.0043947915 0.0069224336 0.0044490575 0.0018128834 -10.016871 0 1241100 -10.016871 -10.016871 -0.0026602335 -0.0020296704 -0.0047525585 -0.0011984716 -10.016871 0 1241200 -10.016871 -10.016871 0.00017020095 -0.00021942421 -0.00012894423 0.0008589713 -10.016871 0 1241241 -10.016871 -10.016871 -0.00019544656 -0.00028540126 1.3218391e-05 -0.00031415681 -10.016871 0 Loop time of 5.87582 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 = -10.0167075412 -10.0168710417 -10.0168710417 Force two-norm initial, final = 0.0463942 1.37505e-06 Force max component initial, final = 0.0452523 8.23377e-07 Final line search alpha, max atom move = 1 8.23377e-07 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6948 | 5.6948 | 5.6948 | 0.0 | 96.92 Neigh | 0.013626 | 0.013626 | 0.013626 | 0.0 | 0.23 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 0.70 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.02 Other | | 0.1253 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1241241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241241 -10.017673 -10.017673 -1.4965957 -1.7009471 1.4860033 -4.2748433 -10.017673 0 1241300 -10.017683 -10.017683 0.011270135 -0.033280685 0.091067597 -0.023976506 -10.017683 0 1241400 -10.017683 -10.017683 -0.0044680702 -0.014920297 0.011155027 -0.0096389407 -10.017683 0 1241500 -10.017683 -10.017683 -0.0070967729 -0.012127007 -0.0011962727 -0.0079670388 -10.017683 0 1241600 -10.017683 -10.017683 0.00025605436 0.00028544643 0.00034230349 0.00014041317 -10.017683 0 1241700 -10.017683 -10.017683 -7.842754e-06 -2.2300876e-05 -2.004121e-05 1.8813824e-05 -10.017683 0 1241800 -10.017683 -10.017683 -4.8143946e-06 4.9860024e-06 2.8871895e-06 -2.2316376e-05 -10.017683 0 1241900 -10.017683 -10.017683 1.4667166e-07 1.3397706e-07 9.8596124e-08 2.0744181e-07 -10.017683 0 1242000 -10.017683 -10.017683 -4.8757373e-08 5.4354101e-09 -9.6817199e-08 -5.4890331e-08 -10.017683 0 1242100 -10.017683 -10.017683 1.6270287e-09 1.8181292e-10 4.0070576e-09 6.9221561e-10 -10.017683 0 1242200 -10.017683 -10.017683 -2.292445e-10 1.2205736e-09 -1.4704424e-09 -4.3786472e-10 -10.017683 0 1242300 -10.017683 -10.017683 6.3453889e-10 8.7627219e-10 6.0695119e-11 9.6664935e-10 -10.017683 0 Loop time of 8.1295 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0176731857 -10.0176830576 -10.0176830576 Force two-norm initial, final = 0.0129174 3.42636e-12 Force max component initial, final = 0.0112008 2.53282e-12 Final line search alpha, max atom move = 1 2.53282e-12 Iterations, force evaluations = 1059 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8924 | 7.8924 | 7.8924 | 0.0 | 97.08 Neigh | 0.004384 | 0.004384 | 0.004384 | 0.0 | 0.05 Comm | 0.056435 | 0.056435 | 0.056435 | 0.0 | 0.69 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.02 Other | | 0.1747 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1242300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242300 -10.015886 -10.015886 3.4557355 -2.5636709 2.7462175 10.18466 -10.015886 0 1242400 -10.015937 -10.015937 -0.026538499 -0.047857939 -0.024580484 -0.0071770747 -10.015937 0 1242500 -10.015937 -10.015937 -0.044161772 -0.036527022 -0.050040392 -0.045917901 -10.015937 0 1242600 -10.015937 -10.015937 -0.0002351183 0.00066986396 0.00075618693 -0.0021314058 -10.015937 0 1242700 -10.015937 -10.015937 2.4412434e-05 8.65434e-05 9.9160181e-05 -0.00011246628 -10.015937 0 1242800 -10.015937 -10.015937 0.00014158009 0.00010177665 -4.6800559e-05 0.00036976417 -10.015937 0 1242900 -10.015937 -10.015937 -5.6442e-06 -8.6502164e-06 -3.7980506e-06 -4.484333e-06 -10.015937 0 1243000 -10.015937 -10.015937 -1.4006963e-07 -8.9853834e-07 1.7636391e-06 -1.2853096e-06 -10.015937 0 1243006 -10.015937 -10.015937 1.1210404e-09 -1.5081759e-09 1.2895004e-08 -8.0237072e-09 -10.015937 0 Loop time of 5.46714 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 = -10.0158863772 -10.0159372067 -10.0159372067 Force two-norm initial, final = 0.0290303 9.70675e-10 Force max component initial, final = 0.0266841 1.97819e-10 Final line search alpha, max atom move = 0.5 9.89095e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3054 | 5.3054 | 5.3054 | 0.0 | 97.04 Neigh | 0.0043681 | 0.0043681 | 0.0043681 | 0.0 | 0.08 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.69 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1184 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 1243006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243006 -10.011969 -10.011969 7.1875488 -3.7339187 3.6639715 21.632594 -10.011969 0 1243100 -10.012198 -10.012198 -0.0025435667 0.13998592 -0.05892209 -0.088694531 -10.012198 0 1243200 -10.012199 -10.012199 0.037636705 -0.013814497 0.012310741 0.11441387 -10.012199 0 1243300 -10.012199 -10.012199 0.012484514 0.0083572035 -0.00022889545 0.029325234 -10.012199 0 1243400 -10.012199 -10.012199 0.0012809727 0.0024876184 -0.00072005101 0.0020753507 -10.012199 0 1243500 -10.012199 -10.012199 7.3291285e-05 0.00046070083 -0.00012963236 -0.00011119461 -10.012199 0 1243600 -10.012199 -10.012199 7.4591066e-05 3.6835718e-05 -0.00013804443 0.00032498191 -10.012199 0 1243648 -10.012199 -10.012199 0.00040679196 0.00056478962 0.00039543471 0.00026015155 -10.012199 0 Loop time of 4.84529 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0119687703 -10.0121987118 -10.0121987118 Force two-norm initial, final = 0.0597016 1.9526e-06 Force max component initial, final = 0.0566848 1.48055e-06 Final line search alpha, max atom move = 1 1.48055e-06 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6945 | 4.6945 | 4.6945 | 0.0 | 96.89 Neigh | 0.011592 | 0.011592 | 0.011592 | 0.0 | 0.24 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 0.71 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.1039 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243648 -10.006942 -10.006942 9.7896117 -3.9745407 4.2165536 29.126822 -10.006942 0 1243700 -10.007327 -10.007327 -0.12806163 -0.019297953 -0.31750321 -0.047383739 -10.007327 0 1243800 -10.007338 -10.007338 0.01407487 0.035481018 -0.12444714 0.13119073 -10.007338 0 1243900 -10.007338 -10.007338 -0.047539529 -0.046834389 -0.067059928 -0.028724268 -10.007338 0 1244000 -10.007338 -10.007338 0.0026551553 0.004981758 0.0066874866 -0.0037037786 -10.007338 0 1244100 -10.007339 -10.007339 0.054664736 0.1104751 0.011110528 0.04240858 -10.007339 0 1244200 -10.007339 -10.007339 0.00014547786 -0.0003546952 0.00036010004 0.00043102874 -10.007339 0 1244300 -10.007339 -10.007339 -0.00070574923 -0.0013556622 -0.00015703946 -0.00060454606 -10.007339 0 1244355 -10.007339 -10.007339 1.9129022e-08 1.3217422e-07 2.2998827e-07 -3.0477542e-07 -10.007339 0 Loop time of 5.52852 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0069420858 -10.0073385435 -10.0073385435 Force two-norm initial, final = 0.0796811 3.99795e-08 Force max component initial, final = 0.0763417 8.62156e-09 Final line search alpha, max atom move = 0.5 4.31078e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3528 | 5.3528 | 5.3528 | 0.0 | 96.82 Neigh | 0.017157 | 0.017157 | 0.017157 | 0.0 | 0.31 Comm | 0.03894 | 0.03894 | 0.03894 | 0.0 | 0.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.1186 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 17 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 : 1244355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244355 -10.001662 -10.001662 10.949663 -3.8719085 4.2030027 32.517894 -10.001662 0 1244400 -10.002113 -10.002113 -0.10376401 -0.064879735 -0.1874167 -0.05899559 -10.002113 0 1244500 -10.002126 -10.002126 0.19876929 0.21394085 0.20337666 0.17899037 -10.002126 0 1244600 -10.002127 -10.002127 0.10994072 0.14264498 0.057315869 0.12986131 -10.002127 0 1244700 -10.00213 -10.00213 -0.0027153289 -0.005612229 -0.014977912 0.012444154 -10.00213 0 1244800 -10.002131 -10.002131 0.015606671 -0.017933681 0.02204339 0.042710304 -10.002131 0 1244900 -10.002131 -10.002131 -0.00029218143 -0.00017317019 -0.00051858083 -0.00018479327 -10.002131 0 1245000 -10.002131 -10.002131 2.6304558e-06 1.5541663e-06 4.4843202e-06 1.8528809e-06 -10.002131 0 1245067 -10.002131 -10.002131 3.3831398e-08 -1.0843678e-07 8.6516917e-08 1.2341406e-07 -10.002131 0 Loop time of 5.51337 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0016616431 -10.0021307666 -10.0021307666 Force two-norm initial, final = 0.0885259 6.17549e-10 Force max component initial, final = 0.0852589 3.23561e-10 Final line search alpha, max atom move = 0.5 1.61781e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3367 | 5.3367 | 5.3367 | 0.0 | 96.80 Neigh | 0.017734 | 0.017734 | 0.017734 | 0.0 | 0.32 Comm | 0.039074 | 0.039074 | 0.039074 | 0.0 | 0.71 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.02 Other | | 0.1188 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1245067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245067 -9.9966911 -9.9966911 10.302941 -4.0924236 3.8363137 31.164933 -9.9966911 0 1245100 -9.9971015 -9.9971015 -0.32283994 -0.17403582 -0.70619202 -0.088291959 -9.9971015 0 1245200 -9.9971276 -9.9971276 -0.12580803 -0.13595816 -0.078779901 -0.16268603 -9.9971276 0 1245300 -9.9971277 -9.9971277 -0.042379492 -0.051891203 -0.0081678016 -0.067079471 -9.9971277 0 1245400 -9.9971278 -9.9971278 -0.031565673 -0.048196155 -0.088940535 0.042439672 -9.9971278 0 1245500 -9.9971278 -9.9971278 -0.0006599416 -0.0023580879 -0.0012777244 0.0016559875 -9.9971278 0 1245600 -9.9971278 -9.9971278 -0.00097544881 -2.2390487e-07 -0.00083223986 -0.0020938827 -9.9971278 0 1245700 -9.9971278 -9.9971278 0.00031072381 0.00030974085 0.00037049741 0.00025193316 -9.9971278 0 1245778 -9.9971278 -9.9971278 -5.4176255e-08 6.2994322e-06 2.8961312e-06 -9.3580922e-06 -9.9971278 0 Loop time of 5.38365 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 = -9.99669114762 -9.99712783646 -9.99712783646 Force two-norm initial, final = 0.0849584 3.32607e-08 Force max component initial, final = 0.0817437 2.45446e-08 Final line search alpha, max atom move = 0.5 1.22723e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.211 | 5.211 | 5.211 | 0.0 | 96.79 Neigh | 0.016991 | 0.016991 | 0.016991 | 0.0 | 0.32 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.71 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Other | | 0.1162 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1245778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245778 -9.992293 -9.992293 9.3788134 -3.4807785 3.3409195 28.276299 -9.992293 0 1245800 -9.9926112 -9.9926112 -2.7193481 -2.0302587 -5.5753125 -0.55247298 -9.9926112 0 1245900 -9.992649 -9.992649 0.10346705 0.025339766 0.036523869 0.24853751 -9.992649 0 1246000 -9.9926491 -9.9926491 0.0063918874 0.0077458106 0.010210392 0.0012194593 -9.9926491 0 1246100 -9.9926491 -9.9926491 0.00031070723 -0.00010174613 0.00054061104 0.00049325677 -9.9926491 0 1246144 -9.9926491 -9.9926491 1.5142111e-06 1.3936522e-06 2.6602219e-06 4.8875916e-07 -9.9926491 0 Loop time of 2.79727 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99229298709 -9.99264908783 -9.99264908783 Force two-norm initial, final = 0.0769541 1.43593e-07 Force max component initial, final = 0.0741954 3.47056e-08 Final line search alpha, max atom move = 0.5 1.73528e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6989 | 2.6989 | 2.6989 | 0.0 | 96.48 Neigh | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.62 Comm | 0.020462 | 0.020462 | 0.020462 | 0.0 | 0.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Other | | 0.05991 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1246144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246144 -9.9886052 -9.9886052 7.9924601 -2.9155108 2.7464856 24.146405 -9.9886052 0 1246200 -9.988855 -9.988855 0.022160479 0.23816819 -0.62985092 0.45816416 -9.988855 0 1246300 -9.9888606 -9.9888606 -0.18837166 -0.42408998 -0.10788321 -0.033141784 -9.9888606 0 1246400 -9.9888621 -9.9888621 -0.31338406 -0.31733531 -0.45199304 -0.17082382 -9.9888621 0 1246500 -9.9888641 -9.9888641 0.048925429 -0.36550193 0.042323437 0.46995478 -9.9888641 0 1246600 -9.9888645 -9.9888645 -0.0018209221 0.0020295681 0.004482378 -0.011974712 -9.9888645 0 1246700 -9.9888645 -9.9888645 -0.00039491062 0.0026333467 0.004017815 -0.0078358936 -9.9888645 0 1246800 -9.9888645 -9.9888645 -0.0041375505 0.0006850826 0.0010280008 -0.014125735 -9.9888645 0 1246900 -9.9888645 -9.9888645 0.005379581 6.2020862e-05 0.0044089842 0.011667738 -9.9888645 0 1246961 -9.9888645 -9.9888645 -9.8346511e-05 -0.00092538572 0.0011448191 -0.00051447289 -9.9888645 0 Loop time of 6.32166 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 = -9.98860520818 -9.98886446059 -9.98886446059 Force two-norm initial, final = 0.0656527 4.29663e-06 Force max component initial, final = 0.0633814 3.00586e-06 Final line search alpha, max atom move = 1 3.00586e-06 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.123 | 6.123 | 6.123 | 0.0 | 96.86 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.30 Comm | 0.044265 | 0.044265 | 0.044265 | 0.0 | 0.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.1344 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1246961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246961 -9.985684 -9.985684 6.3883618 -2.3955726 2.1581502 19.402508 -9.985684 0 1247000 -9.9858428 -9.9858428 0.029654139 -1.1391555 0.80659996 0.421518 -9.9858428 0 1247100 -9.9858509 -9.9858509 -0.086248704 -0.19990452 -0.10455337 0.045711774 -9.9858509 0 1247200 -9.985851 -9.985851 -0.062976474 -0.1119528 -0.058555934 -0.018420692 -9.985851 0 1247300 -9.985851 -9.985851 -0.025715217 -0.029485765 -0.043626768 -0.0040331191 -9.985851 0 1247400 -9.9858511 -9.9858511 -0.010890783 -0.013731916 -0.0091307239 -0.0098097094 -9.9858511 0 1247500 -9.9858511 -9.9858511 0.0041097146 0.0056338532 0.0033526871 0.0033426034 -9.9858511 0 1247600 -9.9858511 -9.9858511 -0.00053622599 -0.00011146343 -0.00067724966 -0.00081996487 -9.9858511 0 1247673 -9.9858511 -9.9858511 2.8912318e-05 3.1747762e-05 2.9006428e-05 2.5982764e-05 -9.9858511 0 Loop time of 5.65521 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98568396077 -9.98585105434 -9.98585105434 Force two-norm initial, final = 0.0527415 4.6871e-07 Force max component initial, final = 0.0509454 1.02447e-07 Final line search alpha, max atom move = 0.5 5.12236e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4778 | 5.4778 | 5.4778 | 0.0 | 96.86 Neigh | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.27 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.1218 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1247673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247673 -9.9835417 -9.9835417 4.6304058 -1.7915575 1.5276637 14.155111 -9.9835417 0 1247700 -9.9836239 -9.9836239 0.87887453 0.2006174 1.354715 1.0812912 -9.9836239 0 1247800 -9.9836312 -9.9836312 -0.14361225 -0.12155019 0.10234177 -0.41162834 -9.9836312 0 1247900 -9.9836318 -9.9836318 0.056739112 0.049484457 -0.018900429 0.13963331 -9.9836318 0 1248000 -9.9836321 -9.9836321 -0.052799739 -0.03727514 0.05708813 -0.17821221 -9.9836321 0 1248100 -9.9836325 -9.9836325 0.00054641401 -7.5632295e-05 0.0025387089 -0.00082383462 -9.9836325 0 1248200 -9.9836325 -9.9836325 3.1795481e-05 -0.00024231732 0.0001229083 0.00021479546 -9.9836325 0 1248300 -9.9836325 -9.9836325 1.4121392e-05 -3.3875937e-05 5.342255e-05 2.2817563e-05 -9.9836325 0 1248379 -9.9836325 -9.9836325 5.2797494e-10 1.0411637e-07 1.4927442e-08 -1.1745988e-07 -9.9836325 0 Loop time of 5.38466 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98354171255 -9.98363251627 -9.98363251627 Force two-norm initial, final = 0.0384884 4.96295e-09 Force max component initial, final = 0.0371768 1.18582e-09 Final line search alpha, max atom move = 0.5 5.92912e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2231 | 5.2231 | 5.2231 | 0.0 | 97.00 Neigh | 0.0063379 | 0.0063379 | 0.0063379 | 0.0 | 0.12 Comm | 0.037801 | 0.037801 | 0.037801 | 0.0 | 0.70 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.02 Other | | 0.1163 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1248379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248379 -9.9821778 -9.9821778 3.0350701 -1.0219195 1.042449 9.0846807 -9.9821778 0 1248400 -9.982211 -9.982211 -0.085881838 -0.10972191 -0.27157296 0.12364936 -9.982211 0 1248500 -9.9822153 -9.9822153 0.071790696 0.091765415 -0.020798329 0.144405 -9.9822153 0 1248600 -9.9822154 -9.9822154 -0.0078721079 0.029869411 -0.026062593 -0.027423141 -9.9822154 0 1248700 -9.9822154 -9.9822154 -0.0011892901 0.0033650881 -0.012466185 0.0055332266 -9.9822154 0 1248800 -9.9822154 -9.9822154 -0.0061301526 -0.0073667755 -0.0075150886 -0.0035085937 -9.9822154 0 1248900 -9.9822154 -9.9822154 -0.00026817258 -0.00054077734 -0.00046699545 0.00020325505 -9.9822154 0 1249000 -9.9822154 -9.9822154 -0.00011508438 -0.00022822751 -0.00024855042 0.00013152479 -9.9822154 0 1249074 -9.9822154 -9.9822154 -3.5584419e-06 -5.1141252e-06 -4.6254237e-06 -9.3577685e-07 -9.9822154 0 Loop time of 5.37182 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 = -9.98217778204 -9.98221538136 -9.98221538136 Force two-norm initial, final = 0.0246734 1.8707e-08 Force max component initial, final = 0.0238644 1.34361e-08 Final line search alpha, max atom move = 1 1.34361e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2068 | 5.2068 | 5.2068 | 0.0 | 96.93 Neigh | 0.0082138 | 0.0082138 | 0.0082138 | 0.0 | 0.15 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.1175 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1249074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249074 -9.9815919 -9.9815919 1.2397785 -0.54118949 0.39155035 3.8689746 -9.9815919 0 1249100 -9.9815985 -9.9815985 -0.30204203 -0.60506183 0.15470804 -0.45577231 -9.9815985 0 1249200 -9.981599 -9.981599 -0.01055808 -0.0092264752 -0.013344383 -0.0091033818 -9.981599 0 1249300 -9.981599 -9.981599 -0.00085284017 0.011898484 0.0011556299 -0.015612635 -9.981599 0 1249400 -9.981599 -9.981599 0.002296646 0.0029924266 0.0026922761 0.0012052353 -9.981599 0 1249500 -9.981599 -9.981599 -0.00012943743 -0.00040440699 -0.001374692 0.0013907867 -9.981599 0 1249600 -9.981599 -9.981599 -0.0012880817 -0.0012005723 -0.0019689065 -0.00069476615 -9.981599 0 1249700 -9.981599 -9.981599 -0.0003970387 0.00011755966 -0.00037148764 -0.00093718812 -9.981599 0 1249785 -9.981599 -9.981599 -3.5918677e-08 -6.6194172e-06 -2.5735785e-05 3.2247446e-05 -9.981599 0 Loop time of 5.39638 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 = -9.9815919044 -9.9815989828 -9.9815989828 Force two-norm initial, final = 0.0105348 1.19349e-07 Force max component initial, final = 0.0101647 8.4721e-08 Final line search alpha, max atom move = 0.5 4.23605e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2373 | 5.2373 | 5.2373 | 0.0 | 97.05 Neigh | 0.0040178 | 0.0040178 | 0.0040178 | 0.0 | 0.07 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.70 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1163 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1249785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249785 -9.9817763 -9.9817763 -0.31888537 0.19519208 -0.11356833 -1.0382799 -9.9817763 0 1249800 -9.9817768 -9.9817768 0.0041361859 0.015383832 -0.011340242 0.0083649678 -9.9817768 0 1249900 -9.9817768 -9.9817768 -0.014007699 0.0098658171 0.00017897854 -0.052067891 -9.9817768 0 1250000 -9.9817768 -9.9817768 -0.0041998941 -0.0042172268 -0.0046374372 -0.0037450182 -9.9817768 0 1250100 -9.9817768 -9.9817768 -0.00087912689 -0.0049139274 -0.0028664092 0.0051429559 -9.9817768 0 1250200 -9.9817768 -9.9817768 0.0001896362 0.00060137942 -0.00047294606 0.00044047525 -9.9817768 0 1250300 -9.9817768 -9.9817768 -6.8231961e-06 -1.1044926e-05 -6.100366e-06 -3.3242962e-06 -9.9817768 0 1250400 -9.9817768 -9.9817768 -3.8057532e-07 -8.2482409e-07 7.1582272e-07 -1.0327246e-06 -9.9817768 0 1250500 -9.9817768 -9.9817768 3.6007238e-11 1.5629751e-10 7.2155706e-12 -5.5491363e-11 -9.9817768 0 1250600 -9.9817768 -9.9817768 1.2156232e-10 -1.304665e-10 4.3176764e-10 6.3385826e-11 -9.9817768 0 1250628 -9.9817768 -9.9817768 -6.0279228e-11 -7.6424381e-11 -7.7619231e-11 -2.6794074e-11 -9.9817768 0 Loop time of 6.51626 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98177628831 -9.98177681504 -9.98177681504 Force two-norm initial, final = 0.0028514 4.02311e-13 Force max component initial, final = 0.00272794 2.03931e-13 Final line search alpha, max atom move = 1 2.03931e-13 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3292 | 6.3292 | 6.3292 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 0.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.1407 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250628 -9.9827347 -9.9827347 -1.9981366 0.72131105 -0.65403792 -6.0616828 -9.9827347 0 1250700 -9.9827514 -9.9827514 0.066511698 -0.13946718 0.35771571 -0.018713434 -9.9827514 0 1250800 -9.9827519 -9.9827519 0.010519036 -0.07173073 0.01177455 0.091513288 -9.9827519 0 1250900 -9.9827519 -9.9827519 -0.039080971 -0.02285783 -0.069183394 -0.025201688 -9.9827519 0 1251000 -9.9827519 -9.9827519 0.0041007926 0.0033756848 0.0041272752 0.0047994177 -9.9827519 0 1251100 -9.9827519 -9.9827519 0.0015343013 0.0019479191 0.0019384894 0.00071649552 -9.9827519 0 1251200 -9.9827519 -9.9827519 0.0010177061 0.0017491756 0.0016236399 -0.00031969714 -9.9827519 0 1251300 -9.9827519 -9.9827519 9.8127081e-05 0.00022381414 0.00020902961 -0.00013846251 -9.9827519 0 1251334 -9.9827519 -9.9827519 -7.9373284e-09 5.1736596e-07 -4.6898196e-07 -7.2195984e-08 -9.9827519 0 Loop time of 5.50047 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 = -9.98273470799 -9.98275190492 -9.98275190492 Force two-norm initial, final = 0.0164524 7.01352e-08 Force max component initial, final = 0.015926 1.68451e-08 Final line search alpha, max atom move = 0.5 8.42256e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3403 | 5.3403 | 5.3403 | 0.0 | 97.09 Neigh | 0.0019557 | 0.0019557 | 0.0019557 | 0.0 | 0.04 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 0.69 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.02 Other | | 0.119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1251334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251334 -9.9844734 -9.9844734 -3.4713314 1.3178049 -1.1139681 -10.617831 -9.9844734 0 1251400 -9.9845278 -9.9845278 -0.048503769 -0.022093184 0.062070612 -0.18548873 -9.9845278 0 1251500 -9.9845286 -9.9845286 -0.088430349 -0.096940557 -0.094809835 -0.073540654 -9.9845286 0 1251600 -9.9845288 -9.9845288 0.049832301 -0.01968108 -0.0047873173 0.1739653 -9.9845288 0 1251700 -9.9845288 -9.9845288 -0.006044007 -0.064288512 0.046676827 -0.00052033549 -9.9845288 0 1251800 -9.9845288 -9.9845288 0.00024644363 0.00081023486 0.00013118165 -0.00020208561 -9.9845288 0 1251900 -9.9845288 -9.9845288 0.00021948416 0.00018183587 0.00020523506 0.00027138154 -9.9845288 0 1251942 -9.9845288 -9.9845288 9.2070584e-06 4.0127086e-05 -8.7407462e-06 -3.7651643e-06 -9.9845288 0 Loop time of 4.77519 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98447341302 -9.98452884127 -9.98452884127 Force two-norm initial, final = 0.0288509 1.59337e-07 Force max component initial, final = 0.0278941 1.054e-07 Final line search alpha, max atom move = 1 1.054e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6303 | 4.6303 | 4.6303 | 0.0 | 96.97 Neigh | 0.0070736 | 0.0070736 | 0.0070736 | 0.0 | 0.15 Comm | 0.033446 | 0.033446 | 0.033446 | 0.0 | 0.70 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.02 Other | | 0.1034 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251942 -9.9869901 -9.9869901 -4.9476659 1.8671399 -1.6178066 -15.092331 -9.9869901 0 1252000 -9.9871015 -9.9871015 -0.2421055 -0.29015659 -0.65587497 0.21971505 -9.9871015 0 1252100 -9.9871044 -9.9871044 0.092102132 0.14801498 0.084246927 0.044044491 -9.9871044 0 1252200 -9.9871044 -9.9871044 -0.0014371408 0.013853807 0.0014332702 -0.0195985 -9.9871044 0 1252300 -9.9871044 -9.9871044 -5.071221e-06 4.8752848e-05 -0.00023352782 0.00016956131 -9.9871044 0 1252317 -9.9871044 -9.9871044 3.5691676e-06 -1.7719932e-06 3.7001214e-06 8.7793746e-06 -9.9871044 0 Loop time of 2.87401 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 = -9.98699007176 -9.98710441932 -9.98710441932 Force two-norm initial, final = 0.0410172 4.40242e-07 Force max component initial, final = 0.0396429 7.99449e-08 Final line search alpha, max atom move = 0.5 3.99725e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7833 | 2.7833 | 2.7833 | 0.0 | 96.84 Neigh | 0.0082452 | 0.0082452 | 0.0082452 | 0.0 | 0.29 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 0.71 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Other | | 0.06149 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 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 : 1252317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252317 -9.990276 -9.990276 -6.2414492 2.4417292 -1.9593824 -19.206695 -9.990276 0 1252400 -9.9904644 -9.9904644 0.27223393 0.53808572 0.072561818 0.20605426 -9.9904644 0 1252500 -9.990467 -9.990467 0.093047022 0.0061286127 0.012437776 0.26057468 -9.990467 0 1252600 -9.9904671 -9.9904671 0.0058280712 0.018843661 0.0051490167 -0.0065084642 -9.9904671 0 1252700 -9.9904671 -9.9904671 0.0007410406 0.0011874111 0.0005369886 0.00049872213 -9.9904671 0 1252800 -9.9904671 -9.9904671 -0.00047181843 -0.00094613275 -0.00031988735 -0.00014943519 -9.9904671 0 1252900 -9.9904671 -9.9904671 4.9339695e-07 1.0708063e-06 5.9980713e-07 -1.9042258e-07 -9.9904671 0 1252978 -9.9904671 -9.9904671 4.1369457e-08 4.9174231e-08 6.6565607e-08 8.3685324e-09 -9.9904671 0 Loop time of 5.12565 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 = -9.99027604849 -9.99046711586 -9.99046711586 Force two-norm initial, final = 0.0521987 2.2527e-10 Force max component initial, final = 0.050439 1.74765e-10 Final line search alpha, max atom move = 1 1.74765e-10 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9704 | 4.9704 | 4.9704 | 0.0 | 96.97 Neigh | 0.0082703 | 0.0082703 | 0.0082703 | 0.0 | 0.16 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 0.70 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.11 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 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 : 1252978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252978 -9.9943006 -9.9943006 -7.6905237 2.5712929 -2.6423911 -23.000473 -9.9943006 0 1253000 -9.9945399 -9.9945399 -0.69585045 -2.6570797 -0.14392244 0.71345075 -9.9945399 0 1253100 -9.9945769 -9.9945769 -0.022137316 0.1117156 -0.033600117 -0.14452743 -9.9945769 0 1253200 -9.9945773 -9.9945773 0.011230976 0.097473358 0.025361444 -0.089141874 -9.9945773 0 1253300 -9.9945774 -9.9945774 0.0016797083 -0.0010001365 0.0092652429 -0.0032259814 -9.9945774 0 1253400 -9.9945774 -9.9945774 0.0012858219 -0.0062097522 0.0069763047 0.0030909132 -9.9945774 0 1253500 -9.9945774 -9.9945774 0.00094662182 0.00041506168 0.0035986068 -0.001173803 -9.9945774 0 1253533 -9.9945774 -9.9945774 0.00039472388 -0.00057524059 0.0012709791 0.00048843309 -9.9945774 0 Loop time of 4.22769 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9943005952 -9.99457738024 -9.99457738024 Force two-norm initial, final = 0.0624775 3.9744e-06 Force max component initial, final = 0.0603849 3.33581e-06 Final line search alpha, max atom move = 1 3.33581e-06 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0805 | 4.0805 | 4.0805 | 0.0 | 96.52 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 0.59 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 0.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.02 Other | | 0.09073 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253533 -9.998961 -9.998961 -8.598917 3.0744331 -3.0246043 -25.84658 -9.998961 0 1253600 -9.9993151 -9.9993151 -0.0083709344 0.00080716677 -0.075796943 0.049876973 -9.9993151 0 1253700 -9.9993188 -9.9993188 -0.077307355 0.028440468 -0.19469498 -0.065667548 -9.9993188 0 1253800 -9.9993191 -9.9993191 0.039829524 -0.021136231 0.084193001 0.0564318 -9.9993191 0 1253900 -9.9993192 -9.9993192 -0.012746491 0.02019932 -0.024488486 -0.033950308 -9.9993192 0 1254000 -9.9993192 -9.9993192 0.00058548931 0.0072562409 -0.0074521277 0.0019523547 -9.9993192 0 1254100 -9.9993192 -9.9993192 0.0043135767 0.0039371247 0.0013683647 0.0076352408 -9.9993192 0 1254200 -9.9993192 -9.9993192 0.0064575059 0.0088172414 0.0033935119 0.0071617643 -9.9993192 0 1254300 -9.9993192 -9.9993192 -0.0006353672 -0.00030020125 -0.00043947341 -0.0011664269 -9.9993192 0 1254400 -9.9993192 -9.9993192 -0.0001846167 -0.0002305306 -0.0002176304 -0.00010568912 -9.9993192 0 1254500 -9.9993192 -9.9993192 -4.8378349e-07 -1.6010441e-06 -1.1682613e-06 1.3179549e-06 -9.9993192 0 1254590 -9.9993192 -9.9993192 -2.5515643e-11 2.4632206e-09 -2.0292401e-09 -5.105274e-10 -9.9993192 0 Loop time of 8.15394 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 = -9.99896103235 -9.9993192017 -9.9993192017 Force two-norm initial, final = 0.0702869 6.42159e-11 Force max component initial, final = 0.0678342 1.5315e-11 Final line search alpha, max atom move = 0.5 7.65751e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.895 | 7.895 | 7.895 | 0.0 | 96.82 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 0.30 Comm | 0.057897 | 0.057897 | 0.057897 | 0.0 | 0.71 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.02 Other | | 0.1755 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 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 : 1254590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254590 -10.004051 -10.004051 -9.1828396 3.2773303 -3.3843963 -27.441453 -10.004051 0 1254600 -10.004376 -10.004376 -8.2552411 -12.675024 -14.234935 2.1442353 -10.004376 0 1254700 -10.004455 -10.004455 -0.089792379 0.1114264 0.4362854 -0.81708893 -10.004455 0 1254800 -10.00446 -10.00446 0.41866021 0.34315439 0.52471227 0.38811396 -10.00446 0 1254900 -10.004461 -10.004461 0.20309416 -0.017907993 0.27329327 0.35389721 -10.004461 0 1255000 -10.004463 -10.004463 0.016919571 -0.012990334 0.022556966 0.041192082 -10.004463 0 1255100 -10.004463 -10.004463 -0.08870674 -0.083877363 -0.05368966 -0.1285532 -10.004463 0 1255200 -10.004463 -10.004463 0.018875578 0.018915969 0.026068614 0.01164215 -10.004463 0 1255300 -10.004463 -10.004463 0.022041765 0.051162545 0.0010282278 0.013934523 -10.004463 0 1255400 -10.004463 -10.004463 -0.00076109809 -0.00077537278 -0.0010496518 -0.00045826967 -10.004463 0 1255441 -10.004463 -10.004463 -0.00028522883 -0.00039026772 -0.00022675786 -0.00023866091 -10.004463 0 Loop time of 6.50426 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0040513233 -10.0044630166 -10.0044630166 Force two-norm initial, final = 0.0746865 1.35821e-06 Force max component initial, final = 0.0719929 1.02335e-06 Final line search alpha, max atom move = 1 1.02335e-06 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2869 | 6.2869 | 6.2869 | 0.0 | 96.66 Neigh | 0.028619 | 0.028619 | 0.028619 | 0.0 | 0.44 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 0.72 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.02 Other | | 0.1403 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 1255441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255441 -10.009194 -10.009194 -9.2976979 3.1825712 -3.6533221 -27.422343 -10.009194 0 1255500 -10.009589 -10.009589 0.43360787 0.38244931 0.7377062 0.18066809 -10.009589 0 1255600 -10.009594 -10.009594 -0.058044846 -0.33630599 -0.1351096 0.29728105 -10.009594 0 1255700 -10.009595 -10.009595 -0.13428522 0.010167945 -0.49187684 0.07885324 -10.009595 0 1255800 -10.009599 -10.009599 0.14645472 0.51301164 -1.7560499 1.6824024 -10.009599 0 1255900 -10.009601 -10.009601 0.036941823 0.056554659 0.084178066 -0.029907256 -10.009601 0 1256000 -10.009601 -10.009601 -0.00033256124 0.00099484466 0.001179097 -0.0031716253 -10.009601 0 1256100 -10.009601 -10.009601 -0.0022690863 -0.0013886358 -0.0017654225 -0.0036532006 -10.009601 0 1256200 -10.009601 -10.009601 2.785009e-05 5.8671665e-05 2.3061474e-05 1.8171311e-06 -10.009601 0 1256300 -10.009601 -10.009601 0.00017583859 3.6509238e-05 0.00020916049 0.00028184605 -10.009601 0 1256400 -10.009601 -10.009601 -1.8373582e-07 1.3439321e-08 -7.5348294e-07 1.8883614e-07 -10.009601 0 1256500 -10.009601 -10.009601 -2.5683102e-10 1.5708094e-08 1.5449767e-08 -3.1928354e-08 -10.009601 0 1256600 -10.009601 -10.009601 2.5432889e-07 1.2030112e-07 4.24208e-07 2.1847755e-07 -10.009601 0 1256700 -10.009601 -10.009601 -3.2240022e-08 -4.284449e-08 -2.4497246e-08 -2.9378331e-08 -10.009601 0 1256800 -10.009601 -10.009601 4.8293243e-10 1.1499335e-09 -5.3212549e-10 8.3098924e-10 -10.009601 0 1256834 -10.009601 -10.009601 2.1203568e-10 -4.0315661e-11 2.7228242e-10 4.0414027e-10 -10.009601 0 Loop time of 10.712 on 1 procs for 1393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0091935144 -10.0096011258 -10.0096011258 Force two-norm initial, final = 0.0746515 1.3143e-12 Force max component initial, final = 0.0719148 1.05992e-12 Final line search alpha, max atom move = 1 1.05992e-12 Iterations, force evaluations = 1393 2783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.372 | 10.372 | 10.372 | 0.0 | 96.83 Neigh | 0.031008 | 0.031008 | 0.031008 | 0.0 | 0.29 Comm | 0.075958 | 0.075958 | 0.075958 | 0.0 | 0.71 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.2305 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256834 -10.013772 -10.013772 -7.8007047 3.3298722 -3.4884026 -23.243584 -10.013772 0 1256900 -10.014068 -10.014068 0.010961492 0.15236918 -0.017933108 -0.1015516 -10.014068 0 1257000 -10.014076 -10.014076 -0.00037920956 0.039032773 0.041880412 -0.082050813 -10.014076 0 1257100 -10.014076 -10.014076 -0.036373587 -0.038898351 -0.037247312 -0.032975098 -10.014076 0 1257200 -10.014076 -10.014076 0.022335837 0.11422785 0.089554212 -0.13677455 -10.014076 0 1257300 -10.014076 -10.014076 0.00011990653 0.0035175421 -0.019771271 0.016613449 -10.014076 0 1257400 -10.014076 -10.014076 -0.0015907311 -0.0047182594 0.0043916857 -0.0044456195 -10.014076 0 1257500 -10.014076 -10.014076 1.134286e-05 1.5886356e-05 -4.4113536e-06 2.2553578e-05 -10.014076 0 1257502 -10.014076 -10.014076 -2.1124831e-06 -2.416201e-06 9.475668e-06 -1.3396916e-05 -10.014076 0 Loop time of 5.23966 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 = -10.0137717136 -10.0140758785 -10.0140758785 Force two-norm initial, final = 0.0636872 5.07573e-08 Force max component initial, final = 0.0609328 3.51224e-08 Final line search alpha, max atom move = 1 3.51224e-08 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.072 | 5.072 | 5.072 | 0.0 | 96.80 Neigh | 0.017351 | 0.017351 | 0.017351 | 0.0 | 0.33 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 0.71 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.01 Other | | 0.1122 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 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 : 1257502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257502 -10.016898 -10.016898 -5.3124918 2.7906218 -3.0646049 -15.663492 -10.016898 0 1257600 -10.017031 -10.017031 -0.3645076 -0.15070317 -0.40390775 -0.53891187 -10.017031 0 1257700 -10.017033 -10.017033 -0.09264303 -0.049947388 -0.21413595 -0.013845748 -10.017033 0 1257800 -10.017034 -10.017034 0.038902225 0.10695583 0.11177714 -0.1020263 -10.017034 0 1257900 -10.017035 -10.017035 0.0019776793 -0.0048336867 0.018463489 -0.0076967648 -10.017035 0 1258000 -10.017035 -10.017035 0.013651126 0.021599265 -0.0025084122 0.021862526 -10.017035 0 1258100 -10.017035 -10.017035 -0.0032185759 -0.003794279 -0.0030324497 -0.002828999 -10.017035 0 1258200 -10.017035 -10.017035 0.0014182153 0.0010620917 0.0038486135 -0.00065605933 -10.017035 0 1258216 -10.017035 -10.017035 0.00038471149 0.00080711679 0.00071744565 -0.00037042798 -10.017035 0 Loop time of 5.51495 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 = -10.0168979622 -10.0170345576 -10.0170345576 Force two-norm initial, final = 0.0434405 3.03311e-06 Force max component initial, final = 0.0410489 2.11446e-06 Final line search alpha, max atom move = 1 2.11446e-06 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3411 | 5.3411 | 5.3411 | 0.0 | 96.85 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 0.26 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 0.71 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.02 Other | | 0.119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258216 -10.017687 -10.017687 -1.1782561 2.2618937 -2.0982468 -3.6984153 -10.017687 0 1258300 -10.017694 -10.017694 0.086686947 0.014008239 0.11421991 0.13183269 -10.017694 0 1258400 -10.017694 -10.017694 -0.006517016 0.0060104601 -0.024035945 -0.0015255635 -10.017694 0 1258500 -10.017694 -10.017694 -0.0020580946 0.0061862416 -0.0046966182 -0.0076639071 -10.017694 0 1258600 -10.017694 -10.017694 0.00074566757 0.0025345276 0.00033215453 -0.00062967944 -10.017694 0 1258700 -10.017694 -10.017694 -8.0346782e-05 -7.1509918e-05 -0.00013378654 -3.5743888e-05 -10.017694 0 1258800 -10.017694 -10.017694 1.6784602e-07 1.1944189e-07 3.1630862e-07 6.7787535e-08 -10.017694 0 1258866 -10.017694 -10.017694 6.2148183e-08 4.1316023e-08 2.1126772e-08 1.2400175e-07 -10.017694 0 Loop time of 4.96479 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0176866112 -10.0176943428 -10.0176943428 Force two-norm initial, final = 0.0128068 3.5407e-10 Force max component initial, final = 0.00969033 3.24906e-10 Final line search alpha, max atom move = 1 3.24906e-10 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8197 | 4.8197 | 4.8197 | 0.0 | 97.08 Neigh | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 0.08 Comm | 0.034267 | 0.034267 | 0.034267 | 0.0 | 0.69 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1061 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1258866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258866 -10.015687 -10.015687 3.7877282 1.4477739 -0.9027112 10.818122 -10.015687 0 1258900 -10.015743 -10.015743 -0.0072024489 -0.18787726 0.12457166 0.041698257 -10.015743 0 1259000 -10.015746 -10.015746 -0.045564129 -0.090985275 -0.12050173 0.074794619 -10.015746 0 1259100 -10.015746 -10.015746 -0.026121704 -0.016922098 -0.038688515 -0.022754498 -10.015746 0 1259200 -10.015746 -10.015746 -0.00082490981 4.0013672e-05 -0.003702506 0.0011877629 -10.015746 0 1259300 -10.015746 -10.015746 0.00041576735 0.0023481609 -0.00033427844 -0.00076658047 -10.015746 0 1259400 -10.015746 -10.015746 0.0011659527 0.0022898415 -0.00053397175 0.0017419882 -10.015746 0 1259411 -10.015746 -10.015746 0.00095188759 0.00042995083 0.0015097618 0.00091595012 -10.015746 0 Loop time of 4.1914 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 = -10.0156868094 -10.0157462443 -10.0157462443 Force two-norm initial, final = 0.0293883 4.82103e-06 Force max component initial, final = 0.0283437 3.95621e-06 Final line search alpha, max atom move = 1 3.95621e-06 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0648 | 4.0648 | 4.0648 | 0.0 | 96.98 Neigh | 0.0055821 | 0.0055821 | 0.0055821 | 0.0 | 0.13 Comm | 0.029592 | 0.029592 | 0.029592 | 0.0 | 0.71 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.09071 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1259411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259411 -10.011296 -10.011296 8.3977352 0.36643355 0.51286351 24.313908 -10.011296 0 1259500 -10.011579 -10.011579 0.059201385 0.040951136 0.069609267 0.067043752 -10.011579 0 1259600 -10.011579 -10.011579 0.050495656 -0.064318372 0.14987443 0.065930906 -10.011579 0 1259700 -10.011579 -10.011579 0.0071365589 0.0084077988 0.013988845 -0.00098696746 -10.011579 0 1259800 -10.011579 -10.011579 -0.011586408 -0.01051014 -0.0039639186 -0.020285165 -10.011579 0 1259900 -10.011579 -10.011579 0.0013960253 0.0011764446 0.00094822239 0.002063409 -10.011579 0 1260000 -10.011579 -10.011579 -2.3652712e-05 -1.5599484e-05 -2.5611654e-05 -2.9746997e-05 -10.011579 0 1260100 -10.011579 -10.011579 1.2755422e-05 1.3682205e-05 1.078493e-05 1.3799131e-05 -10.011579 0 1260117 -10.011579 -10.011579 7.7547711e-10 -2.4490036e-09 5.2025091e-09 -4.270742e-10 -10.011579 0 Loop time of 5.48828 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 = -10.0112962261 -10.0115793382 -10.0115793382 Force two-norm initial, final = 0.0653104 1.15347e-09 Force max component initial, final = 0.0637115 2.16753e-10 Final line search alpha, max atom move = 0.5 1.08377e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3144 | 5.3144 | 5.3144 | 0.0 | 96.83 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 0.28 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1184 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1260117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260117 -10.005493 -10.005493 11.585313 -0.67627781 1.478023 33.954195 -10.005493 0 1260200 -10.006013 -10.006013 -0.036522161 0.033342185 -0.039888383 -0.10302028 -10.006013 0 1260300 -10.006017 -10.006017 0.0083641292 0.014858712 0.015349727 -0.0051160507 -10.006017 0 1260400 -10.006017 -10.006017 -0.00022206049 -0.0044604077 0.0034829007 0.00031132548 -10.006017 0 1260500 -10.006017 -10.006017 -0.0019353025 -0.0029794413 -0.00089419795 -0.0019322683 -10.006017 0 1260575 -10.006017 -10.006017 0.00018270984 0.0011104358 -0.00070186469 0.0001395584 -10.006017 0 Loop time of 3.55878 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0054933246 -10.0060170687 -10.0060170687 Force two-norm initial, final = 0.0912484 3.52416e-06 Force max component initial, final = 0.0889985 2.91214e-06 Final line search alpha, max atom move = 1 2.91214e-06 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4307 | 3.4307 | 3.4307 | 0.0 | 96.40 Neigh | 0.024353 | 0.024353 | 0.024353 | 0.0 | 0.68 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 0.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Other | | 0.0766 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1260575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260575 -9.9992678 -9.9992678 12.790827 -2.0205865 2.1986969 38.194372 -9.9992678 0 1260600 -9.999845 -9.999845 4.3401387 3.3223577 1.0784052 8.6196533 -9.999845 0 1260700 -9.9999143 -9.9999143 0.77392792 0.059974911 1.2694847 0.99232419 -9.9999143 0 1260800 -9.9999149 -9.9999149 -0.014003939 0.0034893055 -0.047897395 0.0023962712 -9.9999149 0 1260900 -9.9999149 -9.9999149 -0.0095156559 -0.029011796 0.00447982 -0.0040149916 -9.9999149 0 1261000 -9.9999149 -9.9999149 0.0029838028 -0.0016768943 -0.0017282871 0.01235659 -9.9999149 0 1261100 -9.9999149 -9.9999149 0.00025539688 0.00024815273 0.00023417997 0.00028385793 -9.9999149 0 1261200 -9.9999149 -9.9999149 6.3425316e-06 1.304895e-05 1.2545425e-05 -6.5667801e-06 -9.9999149 0 1261281 -9.9999149 -9.9999149 1.0939779e-09 -2.4333127e-07 2.4585274e-07 7.6046423e-10 -9.9999149 0 Loop time of 5.45031 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 = -9.999267835 -9.99991493867 -9.99991493867 Force two-norm initial, final = 0.102847 1.04123e-09 Force max component initial, final = 0.100153 6.44924e-10 Final line search alpha, max atom move = 0.5 3.22462e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2603 | 5.2603 | 5.2603 | 0.0 | 96.51 Neigh | 0.031687 | 0.031687 | 0.031687 | 0.0 | 0.58 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.02 Other | | 0.1175 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261281 -9.9932626 -9.9932626 12.845978 -2.4736064 2.1546958 38.856843 -9.9932626 0 1261300 -9.9938212 -9.9938212 4.8005458 6.5304974 3.5442047 4.3269355 -9.9938212 0 1261400 -9.9939079 -9.9939079 0.045601386 0.044168715 0.011850342 0.0807851 -9.9939079 0 1261500 -9.9939112 -9.9939112 0.036968744 0.099691964 0.052353669 -0.041139401 -9.9939112 0 1261600 -9.9939114 -9.9939114 -0.038902039 -0.026967032 -0.037174094 -0.052564992 -9.9939114 0 1261700 -9.9939114 -9.9939114 -0.0098330842 -0.010735792 -0.013626242 -0.0051372186 -9.9939114 0 1261800 -9.9939114 -9.9939114 0.004896953 0.0040938375 0.0056438036 0.0049532178 -9.9939114 0 1261900 -9.9939114 -9.9939114 -0.0001469298 -5.5837376e-05 -0.00018146015 -0.00020349188 -9.9939114 0 1261987 -9.9939114 -9.9939114 -4.1742304e-08 -7.7588948e-08 4.0995048e-08 -8.8633012e-08 -9.9939114 0 Loop time of 5.44996 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 = -9.99326255248 -9.99391142679 -9.99391142679 Force two-norm initial, final = 0.10463 3.05345e-08 Force max component initial, final = 0.101937 5.86973e-09 Final line search alpha, max atom move = 0.5 2.93486e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2596 | 5.2596 | 5.2596 | 0.0 | 96.51 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 0.59 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 0.73 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1177 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261987 -9.9966013 -9.9966013 -5.3052235 -1.1387459 1.1275092 -15.904434 -9.9966013 0 1262000 -9.9967066 -9.9967066 0.63852362 0.87486568 0.79643656 0.24426863 -9.9967066 0 1262100 -9.9967315 -9.9967315 -0.00073794365 -0.041603985 0.014095496 0.025294657 -9.9967315 0 1262200 -9.9967315 -9.9967315 -0.010625814 -0.049054811 -0.0045574629 0.021734833 -9.9967315 0 1262300 -9.9967316 -9.9967316 0.0025574553 0.0051618171 0.0019275824 0.00058296643 -9.9967316 0 1262400 -9.9967316 -9.9967316 -0.0012151241 -0.0027661745 0.00050221651 -0.0013814143 -9.9967316 0 1262500 -9.9967316 -9.9967316 0.00024477661 0.00094404194 -0.00036664145 0.00015692935 -9.9967316 0 1262600 -9.9967316 -9.9967316 0.00073777496 0.0008289522 0.00054111503 0.00084325764 -9.9967316 0 1262693 -9.9967316 -9.9967316 -3.5312479e-07 -4.5799224e-07 4.6231162e-08 -6.4761328e-07 -9.9967316 0 Loop time of 5.4258 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 = -9.99660127981 -9.9967315558 -9.9967315558 Force two-norm initial, final = 0.0428934 1.59384e-07 Force max component initial, final = 0.0417434 4.07895e-08 Final line search alpha, max atom move = 0.5 2.03947e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2565 | 5.2565 | 5.2565 | 0.0 | 96.88 Neigh | 0.012975 | 0.012975 | 0.012975 | 0.0 | 0.24 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 0.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.1169 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1262693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262693 -9.990737 -9.990737 11.627108 -2.9370499 2.4802265 35.338148 -9.990737 0 1262700 -9.9911016 -9.9911016 0.97431988 -0.95147553 0.28928496 3.5851502 -9.9911016 0 1262800 -9.9912724 -9.9912724 -0.14967763 -0.44125008 0.19394615 -0.20172894 -9.9912724 0 1262900 -9.9912761 -9.9912761 0.11565013 -0.16134718 0.42535158 0.082945975 -9.9912761 0 1263000 -9.9912768 -9.9912768 0.16093034 0.1101823 0.1009842 0.27162451 -9.9912768 0 1263100 -9.9912769 -9.9912769 0.0019598437 0.0026114286 0.0012935799 0.0019745227 -9.9912769 0 1263200 -9.9912769 -9.9912769 -0.0014493492 -0.00033703371 -0.0070689107 0.0030578969 -9.9912769 0 1263300 -9.9912769 -9.9912769 -0.00038452654 -0.00012655803 -0.00028644307 -0.00074057853 -9.9912769 0 1263399 -9.9912769 -9.9912769 -3.4025385e-08 -7.2396364e-08 3.2914104e-08 -6.2593894e-08 -9.9912769 0 Loop time of 5.44717 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 = -9.99073697516 -9.99127690751 -9.99127690751 Force two-norm initial, final = 0.0953776 7.70205e-09 Force max component initial, final = 0.0927288 1.95606e-09 Final line search alpha, max atom move = 0.5 9.7803e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2683 | 5.2683 | 5.2683 | 0.0 | 96.72 Neigh | 0.021309 | 0.021309 | 0.021309 | 0.0 | 0.39 Comm | 0.038993 | 0.038993 | 0.038993 | 0.0 | 0.72 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.1175 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1263399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263399 -9.9860071 -9.9860071 10.47726 -2.9231158 2.3281837 32.026712 -9.9860071 0 1263400 -9.9860301 -9.9860301 -6.3243231 -8.4329862 -6.786791 -3.7531922 -9.9860301 0 1263500 -9.9864363 -9.9864363 0.38168648 0.323712 0.63457521 0.18677223 -9.9864363 0 1263600 -9.9864379 -9.9864379 0.13433538 0.025959468 0.14559413 0.23145255 -9.9864379 0 1263700 -9.9864396 -9.9864396 0.14055246 0.11712555 0.13410333 0.17042849 -9.9864396 0 1263800 -9.9864437 -9.9864437 0.03526124 0.03156724 0.025525053 0.048691427 -9.9864437 0 1263900 -9.9864439 -9.9864439 -0.0044584637 0.015167756 -0.043528913 0.014985766 -9.9864439 0 1264000 -9.9864439 -9.9864439 -0.00026796629 -0.00015252095 -0.00047354956 -0.00017782836 -9.9864439 0 1264035 -9.9864439 -9.9864439 -4.5012028e-05 -0.00012104012 -3.0928587e-05 1.6932618e-05 -9.9864439 0 Loop time of 4.98952 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.98600710414 -9.98644392417 -9.98644392417 Force two-norm initial, final = 0.0864759 4.50679e-07 Force max component initial, final = 0.0840761 3.17906e-07 Final line search alpha, max atom move = 0.5 1.58953e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8222 | 4.8222 | 4.8222 | 0.0 | 96.65 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.47 Comm | 0.035802 | 0.035802 | 0.035802 | 0.0 | 0.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.1071 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1264035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264035 -9.9820311 -9.9820311 8.6692136 -2.8079439 1.8952584 26.920326 -9.9820311 0 1264100 -9.9823404 -9.9823404 0.32378879 0.12432881 0.11451464 0.73252293 -9.9823404 0 1264200 -9.9823443 -9.9823443 0.11211251 0.29054744 0.10245554 -0.056665443 -9.9823443 0 1264300 -9.9823454 -9.9823454 0.1138399 -0.085830718 0.24035424 0.18699618 -9.9823454 0 1264400 -9.9823473 -9.9823473 0.07931188 -0.61600176 0.66359275 0.19034465 -9.9823473 0 1264500 -9.9823478 -9.9823478 0.0039851157 0.013358221 -0.0056799537 0.0042770796 -9.9823478 0 1264600 -9.9823479 -9.9823479 0.017700874 0.016491466 0.024980164 0.011630991 -9.9823479 0 1264700 -9.9823479 -9.9823479 0.0099960448 0.011602203 0.015583419 0.0028025123 -9.9823479 0 1264800 -9.9823479 -9.9823479 -0.00034618392 -0.00029326855 -0.00025017959 -0.00049510362 -9.9823479 0 1264900 -9.9823479 -9.9823479 0.0004620213 0.00052799375 0.00040948909 0.00044858105 -9.9823479 0 1265000 -9.9823479 -9.9823479 -1.4721641e-08 -4.5022237e-08 -3.6050708e-08 3.6908022e-08 -9.9823479 0 1265092 -9.9823479 -9.9823479 -1.464301e-10 -1.1010162e-10 -2.1214716e-11 -3.0797396e-10 -9.9823479 0 Loop time of 8.32578 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 = -9.98203114492 -9.98234788778 -9.98234788778 Force two-norm initial, final = 0.0728051 6.4015e-11 Force max component initial, final = 0.0706996 1.49446e-11 Final line search alpha, max atom move = 0.5 7.47228e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0687 | 8.0687 | 8.0687 | 0.0 | 96.91 Neigh | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.21 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.70 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.02 Other | | 0.1793 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1265092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265092 -9.9788258 -9.9788258 7.0726713 -2.2510383 1.535608 21.933444 -9.9788258 0 1265100 -9.9789661 -9.9789661 -0.85367386 0.41839023 -0.25915414 -2.7202577 -9.9789661 0 1265200 -9.9790367 -9.9790367 -0.033174358 0.13168417 0.072205656 -0.30341291 -9.9790367 0 1265300 -9.9790369 -9.9790369 -0.029443002 -0.015241165 -0.012956065 -0.060131775 -9.9790369 0 1265400 -9.9790369 -9.9790369 -0.052522131 -0.063198793 -0.058464591 -0.035903007 -9.9790369 0 1265500 -9.9790369 -9.9790369 -0.0016277273 -0.0069481048 0.001911245 0.00015367785 -9.9790369 0 1265600 -9.9790369 -9.9790369 -0.00018210883 -0.00077319985 -6.7465242e-05 0.00029433861 -9.9790369 0 1265677 -9.9790369 -9.9790369 -9.1861815e-05 2.6201942e-05 -0.00041461515 0.00011282777 -9.9790369 0 Loop time of 4.5062 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97882577964 -9.97903694023 -9.97903694023 Force two-norm initial, final = 0.0592995 1.43919e-06 Force max component initial, final = 0.057623 1.08955e-06 Final line search alpha, max atom move = 0.5 5.44776e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3605 | 4.3605 | 4.3605 | 0.0 | 96.77 Neigh | 0.015847 | 0.015847 | 0.015847 | 0.0 | 0.35 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 0.72 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.02 Other | | 0.09676 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 1265677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265677 -9.9763888 -9.9763888 5.459259 -1.7206906 1.2173887 16.881079 -9.9763888 0 1265700 -9.9765009 -9.9765009 -0.026488345 0.03347911 0.20637776 -0.3193219 -9.9765009 0 1265800 -9.9765135 -9.9765135 -0.022215217 -0.016518784 -0.010337762 -0.039789104 -9.9765135 0 1265900 -9.9765136 -9.9765136 -0.0016045408 -0.032628328 0.0018249148 0.025989791 -9.9765136 0 1266000 -9.9765136 -9.9765136 0.0084830188 0.010066478 0.0033549573 0.012027621 -9.9765136 0 1266100 -9.9765136 -9.9765136 0.00014947887 -0.0010986369 2.1659658e-06 0.0015449076 -9.9765136 0 1266200 -9.9765136 -9.9765136 9.1563361e-06 9.3016417e-05 1.9273922e-05 -8.4821331e-05 -9.9765136 0 1266214 -9.9765136 -9.9765136 -2.6329956e-05 -6.4999071e-05 -2.8173329e-05 1.4182531e-05 -9.9765136 0 Loop time of 4.17373 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97638875306 -9.97651358924 -9.97651358924 Force two-norm initial, final = 0.0456249 1.92453e-07 Force max component initial, final = 0.0443625 1.70857e-07 Final line search alpha, max atom move = 1 1.70857e-07 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0364 | 4.0364 | 4.0364 | 0.0 | 96.71 Neigh | 0.016364 | 0.016364 | 0.016364 | 0.0 | 0.39 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 0.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.09015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266214 -9.9747134 -9.9747134 3.706052 -1.1774781 0.75273611 11.542898 -9.9747134 0 1266300 -9.9747721 -9.9747721 -0.042181242 0.13659275 -0.12174617 -0.1413903 -9.9747721 0 1266400 -9.9747729 -9.9747729 -0.019559358 -0.034473237 0.019777853 -0.04398269 -9.9747729 0 1266500 -9.974773 -9.974773 0.034623879 -0.0021677901 0.042474112 0.063565316 -9.974773 0 1266600 -9.9747731 -9.9747731 0.0028836762 -0.0008198918 0.005858323 0.0036125973 -9.9747731 0 1266700 -9.9747731 -9.9747731 -0.0011574963 -0.00059801769 -0.0023231481 -0.00055132304 -9.9747731 0 1266800 -9.9747731 -9.9747731 -0.00074853323 -0.00047617897 -0.0010519275 -0.00071749321 -9.9747731 0 1266900 -9.9747731 -9.9747731 -2.6128599e-07 -1.7680934e-06 1.7424793e-06 -7.582438e-07 -9.9747731 0 1266920 -9.9747731 -9.9747731 -8.6207515e-10 -1.6375693e-09 1.5938353e-09 -2.5424915e-09 -9.9747731 0 Loop time of 5.50301 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 = -9.97471340808 -9.97477305381 -9.97477305381 Force two-norm initial, final = 0.0311899 2.57866e-09 Force max component initial, final = 0.0303411 5.19059e-10 Final line search alpha, max atom move = 0.5 2.59529e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.336 | 5.336 | 5.336 | 0.0 | 96.97 Neigh | 0.007967 | 0.007967 | 0.007967 | 0.0 | 0.14 Comm | 0.038446 | 0.038446 | 0.038446 | 0.0 | 0.70 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.02 Other | | 0.1196 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 1266920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266920 -9.9737871 -9.9737871 2.0288104 -0.7695368 0.48509142 6.3708766 -9.9737871 0 1267000 -9.9738056 -9.9738056 0.02182053 0.1088255 0.012790257 -0.056154162 -9.9738056 0 1267100 -9.9738056 -9.9738056 0.0057764776 0.0059025637 0.0049504488 0.0064764203 -9.9738056 0 1267200 -9.9738056 -9.9738056 0.00022473469 0.0012937136 0.0001974693 -0.00081697885 -9.9738056 0 1267300 -9.9738056 -9.9738056 5.4062369e-06 0.00011777249 0.00020506302 -0.0003066168 -9.9738056 0 1267400 -9.9738056 -9.9738056 2.9036203e-05 7.3572934e-05 5.7662385e-05 -4.412671e-05 -9.9738056 0 1267423 -9.9738056 -9.9738056 0.00010837788 0.00026327647 0.00029808252 -0.00023622535 -9.9738056 0 Loop time of 3.84294 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97378708523 -9.97380562498 -9.97380562498 Force two-norm initial, final = 0.0172637 1.21984e-06 Force max component initial, final = 0.0167489 7.83714e-07 Final line search alpha, max atom move = 1 7.83714e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7258 | 3.7258 | 3.7258 | 0.0 | 96.95 Neigh | 0.0066707 | 0.0066707 | 0.0066707 | 0.0 | 0.17 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 0.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.02 Other | | 0.08279 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1267423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267423 -9.9736004 -9.9736004 0.49679825 -0.010875117 0.092377877 1.408892 -9.9736004 0 1267500 -9.9736013 -9.9736013 -0.0027990894 0.019396709 -0.026884425 -0.00090955296 -9.9736013 0 1267600 -9.9736013 -9.9736013 -0.00031525961 -0.0004674861 -0.00040470422 -7.3588516e-05 -9.9736013 0 1267700 -9.9736013 -9.9736013 -9.4638678e-05 -0.00010543626 -4.6411907e-05 -0.00013206787 -9.9736013 0 1267800 -9.9736013 -9.9736013 -4.4693447e-07 -5.7212462e-07 -3.9073568e-07 -3.7794312e-07 -9.9736013 0 1267832 -9.9736013 -9.9736013 -4.2833752e-07 8.9319953e-07 -1.0327613e-06 -1.1454508e-06 -9.9736013 0 Loop time of 3.12333 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 = -9.97360036226 -9.97360126203 -9.97360126203 Force two-norm initial, final = 0.00378601 4.81386e-09 Force max component initial, final = 0.00370427 3.01163e-09 Final line search alpha, max atom move = 1 3.01163e-09 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.034 | 3.034 | 3.034 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.69 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.02 Other | | 0.06717 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267832 -9.9741489 -9.9741489 -1.1518183 0.29871666 -0.23814022 -3.5160314 -9.9741489 0 1267900 -9.9741546 -9.9741546 -0.0015918851 0.051367146 -0.07830678 0.022163979 -9.9741546 0 1268000 -9.9741547 -9.9741547 0.0015534512 0.0090714477 -0.011733744 0.0073226494 -9.9741547 0 1268100 -9.9741547 -9.9741547 0.0001048382 0.00058354867 -0.0010111693 0.00074213518 -9.9741547 0 1268200 -9.9741547 -9.9741547 8.3954279e-06 -0.00027610763 -0.00032600653 0.00062730045 -9.9741547 0 1268300 -9.9741547 -9.9741547 0.00010862565 8.6124425e-05 0.00017216456 6.7587974e-05 -9.9741547 0 1268400 -9.9741547 -9.9741547 -3.0097449e-06 -3.423097e-06 -1.2951758e-08 -5.5931858e-06 -9.9741547 0 1268426 -9.9741547 -9.9741547 -6.7478802e-06 -1.881556e-05 -1.7872166e-06 3.5913606e-07 -9.9741547 0 Loop time of 4.54805 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97414891285 -9.97415473662 -9.97415473662 Force two-norm initial, final = 0.00948801 4.99129e-08 Force max component initial, final = 0.00924458 4.94684e-08 Final line search alpha, max atom move = 1 4.94684e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4154 | 4.4154 | 4.4154 | 0.0 | 97.08 Neigh | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.04 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 0.70 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.09822 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1268426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268426 -9.9754417 -9.9754417 -2.7013778 0.87496273 -0.58555269 -8.3935433 -9.9754417 0 1268500 -9.9754741 -9.9754741 -0.079133263 0.063035465 0.071546389 -0.37198164 -9.9754741 0 1268600 -9.9754747 -9.9754747 -0.064770132 -0.05544277 -0.024050135 -0.11481749 -9.9754747 0 1268700 -9.9754748 -9.9754748 -0.059900735 -0.052048283 -0.06592022 -0.061733703 -9.9754748 0 1268800 -9.9754749 -9.9754749 -0.00028409571 -5.7388037e-05 -0.00027464841 -0.00052025069 -9.9754749 0 1268900 -9.9754749 -9.9754749 0.00024442099 0.00091309986 0.00082380992 -0.0010036468 -9.9754749 0 1269000 -9.9754749 -9.9754749 -0.0003866008 0.00015048905 0.00011419026 -0.0014244817 -9.9754749 0 1269100 -9.9754749 -9.9754749 -9.5878561e-05 -4.1375248e-05 -3.8472402e-05 -0.00020778803 -9.9754749 0 1269141 -9.9754749 -9.9754749 -2.420888e-06 -1.8671093e-06 1.4624721e-06 -6.8580269e-06 -9.9754749 0 Loop time of 5.53538 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97544173515 -9.97547485922 -9.97547485922 Force two-norm initial, final = 0.0226793 3.48914e-08 Force max component initial, final = 0.0220677 1.80306e-08 Final line search alpha, max atom move = 1 1.80306e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.369 | 5.369 | 5.369 | 0.0 | 96.99 Neigh | 0.0066454 | 0.0066454 | 0.0066454 | 0.0 | 0.12 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 0.71 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1196 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1269141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269141 -9.9774854 -9.9774854 -4.0843835 1.4256134 -0.82816162 -12.850602 -9.9774854 0 1269200 -9.9775638 -9.9775638 -0.39386899 -0.52454204 -0.075068659 -0.58199629 -9.9775638 0 1269300 -9.9775662 -9.9775662 -0.14230054 0.088071338 -0.24914466 -0.2658283 -9.9775662 0 1269400 -9.9775664 -9.9775664 -0.0092468797 -0.035637262 0.052687712 -0.044791089 -9.9775664 0 1269500 -9.9775664 -9.9775664 7.1204282e-06 0.00076205407 0.00015179504 -0.00089248783 -9.9775664 0 1269600 -9.9775664 -9.9775664 0.0096632758 -0.00498246 0.030794321 0.0031779659 -9.9775664 0 1269700 -9.9775664 -9.9775664 -0.00097970668 -0.0014056888 -0.00068521015 -0.00084822115 -9.9775664 0 1269800 -9.9775664 -9.9775664 8.5063248e-05 -2.5934571e-05 7.7113499e-05 0.00020401082 -9.9775664 0 1269847 -9.9775664 -9.9775664 -4.1388433e-09 1.4631219e-09 3.9171634e-08 -5.3051286e-08 -9.9775664 0 Loop time of 5.44887 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 = -9.97748544664 -9.97756643888 -9.97756643888 Force two-norm initial, final = 0.0347555 1.20737e-08 Force max component initial, final = 0.0337817 3.02672e-09 Final line search alpha, max atom move = 0.5 1.51336e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2843 | 5.2843 | 5.2843 | 0.0 | 96.98 Neigh | 0.0078399 | 0.0078399 | 0.0078399 | 0.0 | 0.14 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.70 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.1177 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1269847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269847 -9.9802913 -9.9802913 -5.4596427 1.8246831 -1.0639449 -17.139666 -9.9802913 0 1269900 -9.9804356 -9.9804356 -0.12502775 -0.11372438 -0.14021408 -0.12114479 -9.9804356 0 1270000 -9.9804403 -9.9804403 0.011008992 0.010383261 0.016628412 0.0060153039 -9.9804403 0 1270100 -9.9804403 -9.9804403 0.012034654 0.0052169012 0.015521708 0.015365354 -9.9804403 0 1270200 -9.9804404 -9.9804404 0.00013518203 -0.008431077 0.0040300704 0.0048065527 -9.9804404 0 1270300 -9.9804404 -9.9804404 -0.001401117 0.00138012 -0.0027973659 -0.0027861051 -9.9804404 0 1270400 -9.9804404 -9.9804404 0.00040143247 0.0034352344 -0.0033900133 0.0011590763 -9.9804404 0 1270500 -9.9804404 -9.9804404 -0.00019463642 -0.000211991 0.00059250399 -0.00096442224 -9.9804404 0 1270600 -9.9804404 -9.9804404 -1.5249324e-06 -1.4500783e-05 1.4285363e-05 -4.3593772e-06 -9.9804404 0 1270625 -9.9804404 -9.9804404 -8.6806418e-07 -9.1401963e-06 2.1811622e-07 6.3178876e-06 -9.9804404 0 Loop time of 5.98725 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 = -9.98029130542 -9.98044035264 -9.98044035264 Force two-norm initial, final = 0.0463421 5.44489e-08 Force max component initial, final = 0.0450483 2.40164e-08 Final line search alpha, max atom move = 0.5 1.20082e-08 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 96.93 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 0.18 Comm | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.70 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.02 Other | | 0.13 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1270625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270625 -9.9838674 -9.9838674 -6.8754641 2.0800272 -1.3752212 -21.331198 -9.9838674 0 1270700 -9.984093 -9.984093 -0.2882257 0.91625196 -0.76035383 -1.0205752 -9.984093 0 1270800 -9.9841017 -9.9841017 -0.29572975 0.12188971 -0.83701007 -0.17206889 -9.9841017 0 1270900 -9.9841027 -9.9841027 -0.066144056 -0.2053067 -0.04746391 0.054338446 -9.9841027 0 1271000 -9.9841032 -9.9841032 -0.04614884 -0.015910461 -0.072998498 -0.04953756 -9.9841032 0 1271100 -9.9841032 -9.9841032 -0.0088832905 -0.021687949 -0.013503124 0.0085412017 -9.9841032 0 1271200 -9.9841032 -9.9841032 -0.0008134906 -0.0019926336 -0.0014898593 0.0010420211 -9.9841032 0 1271300 -9.9841032 -9.9841032 -3.4037418e-06 -8.8701345e-06 -1.0045532e-05 8.7044413e-06 -9.9841032 0 1271336 -9.9841032 -9.9841032 -6.5201725e-08 3.9336776e-06 -4.757991e-06 6.2870825e-07 -9.9841032 0 Loop time of 5.35141 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 = -9.98386736134 -9.98410317276 -9.98410317276 Force two-norm initial, final = 0.057631 3.27141e-08 Force max component initial, final = 0.0560505 1.24986e-08 Final line search alpha, max atom move = 0.5 6.24932e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1883 | 5.1883 | 5.1883 | 0.0 | 96.95 Neigh | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 0.17 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.71 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1153 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271336 -9.9882017 -9.9882017 -8.224383 2.2885522 -1.6931891 -25.268512 -9.9882017 0 1271400 -9.9885205 -9.9885205 0.23658138 0.39068397 -1.4658662 1.7849263 -9.9885205 0 1271500 -9.9885356 -9.9885356 0.43568024 -0.30061413 1.3363735 0.27128131 -9.9885356 0 1271600 -9.9885361 -9.9885361 0.08676349 0.011418194 0.1519777 0.096894575 -9.9885361 0 1271700 -9.9885363 -9.9885363 0.28177454 0.46837365 0.1046306 0.27231937 -9.9885363 0 1271800 -9.9885364 -9.9885364 0.00057613457 0.00075866474 -0.0014268943 0.0023966332 -9.9885364 0 1271900 -9.9885364 -9.9885364 0.00041498789 0.00091199172 -0.00034767766 0.00068064961 -9.9885364 0 1272000 -9.9885364 -9.9885364 0.00013548309 0.00023553238 1.0866574e-05 0.00016005033 -9.9885364 0 1272042 -9.9885364 -9.9885364 -5.5012799e-08 -1.7899527e-06 5.3632985e-07 1.0885844e-06 -9.9885364 0 Loop time of 5.56848 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 = -9.98820171221 -9.98853642222 -9.98853642222 Force two-norm initial, final = 0.0682219 8.61904e-08 Force max component initial, final = 0.066375 2.27027e-08 Final line search alpha, max atom move = 0.5 1.13513e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3797 | 5.3797 | 5.3797 | 0.0 | 96.61 Neigh | 0.027187 | 0.027187 | 0.027187 | 0.0 | 0.49 Comm | 0.04022 | 0.04022 | 0.04022 | 0.0 | 0.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.02 Other | | 0.1203 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272042 -9.9932341 -9.9932341 -9.3258588 2.4836487 -1.9158048 -28.54542 -9.9932341 0 1272100 -9.9936539 -9.9936539 -2.4320647 -3.6271731 -1.7403376 -1.9286834 -9.9936539 0 1272200 -9.9936678 -9.9936678 -0.016802995 -0.015922819 0.0019066791 -0.036392846 -9.9936678 0 1272300 -9.993668 -9.993668 0.0079145977 0.013944288 -0.024925009 0.034724513 -9.993668 0 1272400 -9.9936682 -9.9936682 0.0015224638 -0.0021381052 0.004635606 0.0020698907 -9.9936682 0 1272500 -9.9936683 -9.9936683 -0.036260876 -0.0111342 -0.039747558 -0.057900871 -9.9936683 0 1272600 -9.9936683 -9.9936683 0.0019736027 0.0073755404 0.0016593218 -0.003114054 -9.9936683 0 1272700 -9.9936683 -9.9936683 0.0026528072 0.0033754822 0.0019296031 0.0026533362 -9.9936683 0 1272800 -9.9936683 -9.9936683 0.00017163657 0.00013896364 0.00040591269 -2.9966629e-05 -9.9936683 0 1272840 -9.9936683 -9.9936683 1.775005e-05 0.00011434365 -1.2454411e-05 -4.8639092e-05 -9.9936683 0 Loop time of 6.19471 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99323411542 -9.99366834759 -9.99366834759 Force two-norm initial, final = 0.0770369 5.3586e-07 Force max component initial, final = 0.0749545 3.00091e-07 Final line search alpha, max atom move = 1 3.00091e-07 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9901 | 5.9901 | 5.9901 | 0.0 | 96.70 Neigh | 0.025378 | 0.025378 | 0.025378 | 0.0 | 0.41 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 0.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.02 Other | | 0.1335 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1272840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272840 -9.9988149 -9.9988149 -10.000587 2.4941984 -2.1298834 -30.366076 -9.9988149 0 1272900 -9.999293 -9.999293 0.77809693 -2.1457154 2.1204153 2.3595909 -9.999293 0 1273000 -9.9993206 -9.9993206 0.14465162 -0.11778193 -0.13590007 0.68763684 -9.9993206 0 1273100 -9.9993212 -9.9993212 -0.064265045 -0.28964494 -0.072941193 0.169791 -9.9993212 0 1273200 -9.9993215 -9.9993215 -0.043077089 0.11370827 0.030972152 -0.27391169 -9.9993215 0 1273300 -9.9993216 -9.9993216 -0.046906997 -0.027596802 -0.039949119 -0.07317507 -9.9993216 0 1273400 -9.9993216 -9.9993216 0.010581264 0.042839364 0.0033869175 -0.014482489 -9.9993216 0 1273500 -9.9993216 -9.9993216 0.013829819 0.009137375 0.0041751957 0.028176886 -9.9993216 0 1273600 -9.9993216 -9.9993216 0.00092735054 0.0024443535 0.0018069536 -0.0014692555 -9.9993216 0 1273700 -9.9993216 -9.9993216 0.00015783937 -0.0011825868 0.0017149423 -5.8837359e-05 -9.9993216 0 1273800 -9.9993216 -9.9993216 4.6477133e-06 -6.172768e-05 -5.5706821e-05 0.00013137764 -9.9993216 0 1273900 -9.9993216 -9.9993216 1.330867e-08 8.7314794e-07 -4.8448886e-07 -3.4873307e-07 -9.9993216 0 1273920 -9.9993216 -9.9993216 -1.1192198e-08 3.0980035e-07 -1.7093944e-07 -1.7243751e-07 -9.9993216 0 Loop time of 8.36835 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 = linesearch alpha is zero Energy initial, next-to-last, final = -9.99881490444 -9.99932160605 -9.99932160605 Force two-norm initial, final = 0.0819672 2.50913e-09 Force max component initial, final = 0.0797015 8.12682e-10 Final line search alpha, max atom move = 0.5 4.06341e-10 Iterations, force evaluations = 1080 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0809 | 8.0809 | 8.0809 | 0.0 | 96.57 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 0.54 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 0.73 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.02 Other | | 0.1797 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273920 -10.004631 -10.004631 -10.452876 2.0283624 -2.2569396 -31.130051 -10.004631 0 1274000 -10.005145 -10.005145 -0.61763696 -0.3430087 -0.71476695 -0.79513524 -10.005145 0 1274100 -10.005156 -10.005156 -0.40799733 -0.57867877 -0.3981689 -0.24714433 -10.005156 0 1274200 -10.005158 -10.005158 0.2535036 0.37802139 0.1443191 0.2381703 -10.005158 0 1274300 -10.005161 -10.005161 -0.1302885 0.024628606 -0.39111682 -0.024377275 -10.005161 0 1274400 -10.005162 -10.005162 -0.01543477 -0.034960291 -0.025528053 0.014184034 -10.005162 0 1274500 -10.005162 -10.005162 -0.0092475554 -0.02486204 0.02116019 -0.024040816 -10.005162 0 1274600 -10.005162 -10.005162 -0.0018243163 0.0047819275 -0.003946888 -0.0063079883 -10.005162 0 1274700 -10.005162 -10.005162 0.0093826631 0.0060908344 0.0090662325 0.012990922 -10.005162 0 1274800 -10.005162 -10.005162 9.814691e-06 9.1760484e-06 -1.1711671e-06 2.1439192e-05 -10.005162 0 1274846 -10.005162 -10.005162 -2.0307515e-06 -1.537609e-06 -1.5519861e-05 1.0965215e-05 -10.005162 0 Loop time of 7.08584 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0046305847 -10.0051617332 -10.0051617332 Force two-norm initial, final = 0.0839002 5.28395e-08 Force max component initial, final = 0.0816706 4.07014e-08 Final line search alpha, max atom move = 1 4.07014e-08 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8435 | 6.8435 | 6.8435 | 0.0 | 96.58 Neigh | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.53 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 0.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.02 Other | | 0.1525 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1274846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274846 -10.010158 -10.010158 -9.6716776 1.5158072 -2.0228683 -28.507972 -10.010158 0 1274900 -10.010591 -10.010591 0.25082887 -0.6728274 0.88459248 0.54072155 -10.010591 0 1275000 -10.010611 -10.010611 -0.099102599 -0.17706381 -0.20933088 0.089086891 -10.010611 0 1275100 -10.010612 -10.010612 0.0092497398 -0.059239178 -0.051181416 0.13816981 -10.010612 0 1275200 -10.010612 -10.010612 -0.010367062 -0.0085783047 -0.010727042 -0.011795839 -10.010612 0 1275300 -10.010612 -10.010612 0.011106668 0.015636012 0.016124562 0.0015594296 -10.010612 0 1275400 -10.010612 -10.010612 0.00014470062 0.00010254622 -5.160067e-05 0.00038315631 -10.010612 0 1275500 -10.010612 -10.010612 -7.1334923e-06 -2.6717029e-05 -3.917795e-06 9.2343472e-06 -10.010612 0 1275568 -10.010612 -10.010612 -1.4983303e-06 -1.3867499e-06 -1.435284e-06 -1.6729572e-06 -10.010612 0 Loop time of 5.61205 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 = -10.0101583909 -10.0106116452 -10.0106116452 Force two-norm initial, final = 0.0768019 9.36998e-09 Force max component initial, final = 0.074758 4.3874e-09 Final line search alpha, max atom move = 0.5 2.1937e-09 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4253 | 5.4253 | 5.4253 | 0.0 | 96.67 Neigh | 0.025042 | 0.025042 | 0.025042 | 0.0 | 0.45 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 0.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Other | | 0.1202 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1275568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275568 -10.014586 -10.014586 -7.4786568 0.97564599 -1.321867 -22.089749 -10.014586 0 1275600 -10.014831 -10.014831 0.86805025 -0.6861747 -0.6236354 3.9139608 -10.014831 0 1275700 -10.014855 -10.014855 0.095662888 0.83336597 0.22163305 -0.76801035 -10.014855 0 1275800 -10.014859 -10.014859 -0.030667479 -0.090435778 0.034493889 -0.03606055 -10.014859 0 1275900 -10.014859 -10.014859 -0.0044720691 -0.018821462 0.034778453 -0.029373198 -10.014859 0 1276000 -10.014859 -10.014859 -0.010198652 -0.024663694 -0.022469055 0.016536794 -10.014859 0 1276100 -10.014859 -10.014859 -0.010806202 -0.011265922 -0.037252501 0.016099816 -10.014859 0 1276200 -10.014859 -10.014859 -0.00045882918 -0.0014156989 -0.00038138795 0.00042059933 -10.014859 0 1276279 -10.014859 -10.014859 4.8956912e-07 -0.00013369718 0.00016114152 -2.5975637e-05 -10.014859 0 Loop time of 5.61813 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 = -10.0145855916 -10.0148588396 -10.0148588396 Force two-norm initial, final = 0.0594702 5.96192e-07 Force max component initial, final = 0.0579041 4.22298e-07 Final line search alpha, max atom move = 0.5 2.11149e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4383 | 5.4383 | 5.4383 | 0.0 | 96.80 Neigh | 0.018118 | 0.018118 | 0.018118 | 0.0 | 0.32 Comm | 0.039789 | 0.039789 | 0.039789 | 0.0 | 0.71 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.1209 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276279 -10.016974 -10.016974 -4.0936826 -0.053002758 -0.35504178 -11.873003 -10.016974 0 1276300 -10.017036 -10.017036 1.3109768 -0.57343745 0.018671652 4.4876961 -10.017036 0 1276400 -10.017048 -10.017048 0.11934957 -0.055136934 -0.20666475 0.61985039 -10.017048 0 1276500 -10.017048 -10.017048 0.021378719 0.033894592 0.035839534 -0.0055979682 -10.017048 0 1276600 -10.017048 -10.017048 0.0006530939 -0.00033232962 0.00042517125 0.0018664401 -10.017048 0 1276700 -10.017048 -10.017048 -0.0011335777 -0.0018988271 -0.0020238203 0.00052191439 -10.017048 0 1276800 -10.017048 -10.017048 -0.00016783683 -0.00026223377 -0.00020783641 -3.3440302e-05 -10.017048 0 1276900 -10.017048 -10.017048 -3.4266795e-05 -3.5092676e-05 -4.3692251e-05 -2.401546e-05 -10.017048 0 1276951 -10.017048 -10.017048 6.2757866e-07 8.5983849e-06 7.1772107e-06 -1.389286e-05 -10.017048 0 Loop time of 5.19819 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0169735669 -10.0170476892 -10.0170476892 Force two-norm initial, final = 0.0318639 5.17302e-08 Force max component initial, final = 0.0311136 3.64082e-08 Final line search alpha, max atom move = 1 3.64082e-08 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0371 | 5.0371 | 5.0371 | 0.0 | 96.90 Neigh | 0.013218 | 0.013218 | 0.013218 | 0.0 | 0.25 Comm | 0.036459 | 0.036459 | 0.036459 | 0.0 | 0.70 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1104 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1276951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276951 -10.016657 -10.016657 0.69621852 -1.0167102 0.95254501 2.1528208 -10.016657 0 1277000 -10.016659 -10.016659 -0.032046004 0.092821355 -0.02239182 -0.16656755 -10.016659 0 1277100 -10.016659 -10.016659 -0.002335621 -0.005409761 -0.0015778175 -1.9284622e-05 -10.016659 0 1277200 -10.016659 -10.016659 -0.0017689049 -0.0061450365 0.0029974528 -0.002159131 -10.016659 0 1277300 -10.016659 -10.016659 -0.0012433682 -0.0043414707 0.0014402043 -0.00082883829 -10.016659 0 1277315 -10.016659 -10.016659 3.4965963e-05 1.5640199e-05 6.1994836e-05 2.7262853e-05 -10.016659 0 Loop time of 2.83079 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 = -10.0166570124 -10.0166594946 -10.0166594946 Force two-norm initial, final = 0.00683548 1.06777e-06 Force max component initial, final = 0.00564069 2.1068e-07 Final line search alpha, max atom move = 0.5 1.0534e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7498 | 2.7498 | 2.7498 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Other | | 0.06093 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 1277315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277315 -10.013727 -10.013727 5.6751553 -1.7737656 2.4114839 16.387748 -10.013727 0 1277400 -10.013856 -10.013856 0.040827645 0.0088938729 0.070668319 0.042920742 -10.013856 0 1277500 -10.013857 -10.013857 -0.030090265 -0.05231767 0.0031040459 -0.041057171 -10.013857 0 1277600 -10.013857 -10.013857 0.0011270856 0.0016747765 0.0025410307 -0.00083455028 -10.013857 0 1277670 -10.013857 -10.013857 2.6499591e-06 6.8380537e-07 3.8789177e-06 3.3871542e-06 -10.013857 0 Loop time of 2.76808 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 = -10.0137271389 -10.0138565622 -10.0138565622 Force two-norm initial, final = 0.044662 3.58067e-07 Force max component initial, final = 0.0429392 8.15714e-08 Final line search alpha, max atom move = 0.5 4.07857e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 96.51 Neigh | 0.016269 | 0.016269 | 0.016269 | 0.0 | 0.59 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 0.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Other | | 0.05961 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1277670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277670 -10.00902 -10.00902 8.9906501 -2.8756664 3.1596701 26.687947 -10.00902 0 1277700 -10.00933 -10.00933 -3.659692 -2.9214789 -6.6097765 -1.4478207 -10.00933 0 1277800 -10.009348 -10.009348 0.049130908 0.21270625 0.33241166 -0.39772518 -10.009348 0 1277900 -10.009351 -10.009351 0.024690274 -0.13534101 -0.097264468 0.3066763 -10.009351 0 1278000 -10.009354 -10.009354 -0.07517232 -0.21991125 -0.24683865 0.24123294 -10.009354 0 1278100 -10.009357 -10.009357 -0.0044067432 0.00043418046 -0.00062805901 -0.013026351 -10.009357 0 1278200 -10.009357 -10.009357 -0.00053684491 -0.0049118711 -0.007815647 0.011116983 -10.009357 0 1278245 -10.009357 -10.009357 -0.00032282366 1.8862127e-05 0.00011421349 -0.0011015466 -10.009357 0 Loop time of 4.50851 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0090198274 -10.0093573313 -10.0093573313 Force two-norm initial, final = 0.072533 4.85685e-06 Force max component initial, final = 0.0699417 2.88664e-06 Final line search alpha, max atom move = 1 2.88664e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.365 | 4.365 | 4.365 | 0.0 | 96.82 Neigh | 0.013433 | 0.013433 | 0.013433 | 0.0 | 0.30 Comm | 0.031801 | 0.031801 | 0.031801 | 0.0 | 0.71 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.02 Other | | 0.09742 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1278245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278245 -10.003556 -10.003556 10.808553 -3.4699967 3.477907 32.417749 -10.003556 0 1278300 -10.004027 -10.004027 1.4005969 1.0056315 2.4738556 0.72230357 -10.004027 0 1278400 -10.004036 -10.004036 -0.25394117 -0.24165674 -0.45633776 -0.063829027 -10.004036 0 1278500 -10.004037 -10.004037 0.0069438272 0.0093487605 -0.042966974 0.054449695 -10.004037 0 1278600 -10.004037 -10.004037 0.053934782 0.067358566 0.046492815 0.047952964 -10.004037 0 1278700 -10.004037 -10.004037 -0.00098701388 -0.0035059421 0.00051908169 2.5818817e-05 -10.004037 0 1278800 -10.004037 -10.004037 -4.0454002e-05 -5.1608817e-05 -3.5009691e-05 -3.4743497e-05 -10.004037 0 1278900 -10.004037 -10.004037 -6.4260677e-08 -2.0890445e-08 -9.8993966e-08 -7.2897619e-08 -10.004037 0 1278961 -10.004037 -10.004037 -3.8579243e-11 -3.6388613e-11 -1.1853407e-10 3.9184958e-11 -10.004037 0 Loop time of 5.59046 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 = -10.0035558297 -10.0040368228 -10.0040368228 Force two-norm initial, final = 0.0880002 5.26104e-12 Force max component initial, final = 0.0849847 1.14377e-12 Final line search alpha, max atom move = 0.5 5.71886e-13 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4132 | 5.4132 | 5.4132 | 0.0 | 96.83 Neigh | 0.016371 | 0.016371 | 0.016371 | 0.0 | 0.29 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.70 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.02 Other | | 0.1205 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1278961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278961 -9.9980828 -9.9980828 11.609303 -3.2513368 3.5288805 34.550365 -9.9980828 0 1279000 -9.9985788 -9.9985788 -1.5893162 -7.0589847 2.0216143 0.26942184 -9.9985788 0 1279100 -9.9986007 -9.9986007 0.025833132 0.14873602 -0.18118494 0.10994832 -9.9986007 0 1279200 -9.9986018 -9.9986018 0.078954613 0.19992663 -0.03101351 0.067950723 -9.9986018 0 1279300 -9.9986025 -9.9986025 -0.053165891 -0.11336106 -0.12230242 0.076165803 -9.9986025 0 1279400 -9.9986028 -9.9986028 0.0020688947 0.02245938 0.015453218 -0.031705913 -9.9986028 0 1279500 -9.9986029 -9.9986029 0.0056848272 0.0063633866 -0.01391016 0.024601255 -9.9986029 0 1279600 -9.9986029 -9.9986029 0.0010314966 -0.017106644 0.021720239 -0.0015191046 -9.9986029 0 1279700 -9.9986029 -9.9986029 0.0043654292 0.0094714413 0.0079604515 -0.0043356052 -9.9986029 0 1279800 -9.9986029 -9.9986029 0.00061147556 0.0011998079 0.0013215878 -0.00068696901 -9.9986029 0 1279900 -9.9986029 -9.9986029 9.3119955e-05 0.00020383667 0.00020374964 -0.00012822644 -9.9986029 0 1280000 -9.9986029 -9.9986029 7.5499207e-06 1.8894517e-05 1.7402399e-05 -1.3647154e-05 -9.9986029 0 1280016 -9.9986029 -9.9986029 -1.4598172e-06 9.1588171e-07 1.5401416e-06 -6.835475e-06 -9.9986029 0 Loop time of 8.22443 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99808275598 -9.99860288754 -9.99860288754 Force two-norm initial, final = 0.093545 2.61171e-08 Force max component initial, final = 0.0906101 1.79254e-08 Final line search alpha, max atom move = 0.5 8.9627e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9744 | 7.9744 | 7.9744 | 0.0 | 96.96 Neigh | 0.013905 | 0.013905 | 0.013905 | 0.0 | 0.17 Comm | 0.05766 | 0.05766 | 0.05766 | 0.0 | 0.70 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.02 Other | | 0.1769 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1280016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280016 -9.9930545 -9.9930545 10.671487 -3.5681515 3.2124345 32.370179 -9.9930545 0 1280100 -9.9935107 -9.9935107 0.19039766 0.040683803 0.21547906 0.31503011 -9.9935107 0 1280200 -9.9935153 -9.9935153 0.030856418 0.0092299797 -0.0010778993 0.084417174 -9.9935153 0 1280300 -9.9935154 -9.9935154 0.015271238 0.054807103 0.061190409 -0.070183798 -9.9935154 0 1280400 -9.9935155 -9.9935155 -0.01088786 -0.04439567 -0.033451023 0.045183114 -9.9935155 0 1280500 -9.9935155 -9.9935155 0.0043019426 0.014159121 0.00050565495 -0.0017589486 -9.9935155 0 1280600 -9.9935155 -9.9935155 -0.02115188 -0.015427802 -0.052094997 0.0040671591 -9.9935155 0 1280700 -9.9935155 -9.9935155 0.0047328974 0.0051928769 0.0063844122 0.002621403 -9.9935155 0 1280800 -9.9935155 -9.9935155 -0.0003325112 -0.00031468104 0.0001510239 -0.00083387646 -9.9935155 0 1280900 -9.9935155 -9.9935155 -0.00025201042 -0.00039200442 -0.00072379472 0.00035976788 -9.9935155 0 1281000 -9.9935155 -9.9935155 -0.0001148789 8.6529443e-05 0.00016779838 -0.00059896452 -9.9935155 0 1281066 -9.9935155 -9.9935155 -6.9394259e-05 -0.00012284299 0.0001357685 -0.00022110829 -9.9935155 0 Loop time of 8.08693 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 = -9.99305450491 -9.9935155131 -9.9935155131 Force two-norm initial, final = 0.087797 7.86455e-07 Force max component initial, final = 0.0849281 5.80088e-07 Final line search alpha, max atom move = 1 5.80088e-07 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8388 | 7.8388 | 7.8388 | 0.0 | 96.93 Neigh | 0.015596 | 0.015596 | 0.015596 | 0.0 | 0.19 Comm | 0.056826 | 0.056826 | 0.056826 | 0.0 | 0.70 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.02 Other | | 0.1742 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1281066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281066 -9.9886676 -9.9886676 9.4607233 -3.1830814 2.7871716 28.77808 -9.9886676 0 1281100 -9.9890028 -9.9890028 -0.2519819 -0.096675508 0.4144189 -1.0736891 -9.9890028 0 1281200 -9.9890325 -9.9890325 0.059559416 -0.059776668 0.27974728 -0.041292363 -9.9890325 0 1281300 -9.9890326 -9.9890326 0.0079049803 0.013906826 0.011800866 -0.0019927514 -9.9890326 0 1281400 -9.9890326 -9.9890326 -0.0027686587 -0.022263247 0.0038561288 0.010101142 -9.9890326 0 1281500 -9.9890326 -9.9890326 -0.0035029881 -0.0036130781 -0.0033714596 -0.0035244266 -9.9890326 0 1281600 -9.9890326 -9.9890326 -0.00090657887 -0.00075822311 -0.00062088374 -0.0013406297 -9.9890326 0 1281700 -9.9890326 -9.9890326 -0.0027998409 -0.0024579665 -0.0022118179 -0.0037297384 -9.9890326 0 1281800 -9.9890326 -9.9890326 0.0080988482 0.016266074 0.010837478 -0.0028070076 -9.9890326 0 1281894 -9.9890326 -9.9890326 -4.8762951e-05 -0.00023600052 -1.0283596e-05 9.999526e-05 -9.9890326 0 Loop time of 6.31924 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98866758238 -9.98903262166 -9.98903262166 Force two-norm initial, final = 0.0780416 7.72753e-07 Force max component initial, final = 0.0755338 6.19702e-07 Final line search alpha, max atom move = 1 6.19702e-07 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1194 | 6.1194 | 6.1194 | 0.0 | 96.84 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.27 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 0.71 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.02 Other | | 0.1364 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1281894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281894 -9.985023 -9.985023 8.0393296 -2.6778105 2.310465 24.485334 -9.985023 0 1281900 -9.9851955 -9.9851955 -5.0013935 -8.4210816 -6.4640579 -0.11904085 -9.9851955 0 1282000 -9.9852841 -9.9852841 0.040319606 0.049932279 0.043655258 0.027371281 -9.9852841 0 1282100 -9.9852845 -9.9852845 -0.0039791472 0.0039592255 0.0084660442 -0.024362711 -9.9852845 0 1282200 -9.9852845 -9.9852845 0.0041963637 0.0036303245 0.0052913695 0.0036673972 -9.9852845 0 1282269 -9.9852845 -9.9852845 2.3696294e-06 1.1637298e-05 -4.7702914e-06 2.4188173e-07 -9.9852845 0 Loop time of 2.91344 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98502303209 -9.98528453147 -9.98528453147 Force two-norm initial, final = 0.0663492 2.59392e-07 Force max component initial, final = 0.0642903 5.80058e-08 Final line search alpha, max atom move = 0.5 2.90029e-08 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8196 | 2.8196 | 2.8196 | 0.0 | 96.78 Neigh | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.38 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.71 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Other | | 0.06179 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1282269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282269 -9.9821487 -9.9821487 6.2382548 -2.303018 1.7318742 19.285908 -9.9821487 0 1282300 -9.982305 -9.982305 0.36110626 0.50907871 0.13268299 0.44155708 -9.982305 0 1282400 -9.9823141 -9.9823141 0.019026389 0.033505481 0.022068286 0.0015054016 -9.9823141 0 1282500 -9.9823144 -9.9823144 0.041695581 0.058322924 0.0076768504 0.059086969 -9.9823144 0 1282600 -9.9823145 -9.9823145 0.034307882 -0.025179608 0.10177104 0.026332213 -9.9823145 0 1282700 -9.9823145 -9.9823145 2.0686538e-08 -0.00014645994 0.002630718 -0.002484196 -9.9823145 0 1282800 -9.9823145 -9.9823145 0.001188393 0.00058961829 0.0014538277 0.0015217329 -9.9823145 0 1282900 -9.9823145 -9.9823145 1.2627266e-08 8.592305e-07 -1.4507117e-06 6.2936298e-07 -9.9823145 0 1282988 -9.9823145 -9.9823145 -2.8030533e-09 -5.5530599e-08 3.2895135e-08 1.4226304e-08 -9.9823145 0 Loop time of 5.50332 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98214872386 -9.98231449513 -9.98231449513 Force two-norm initial, final = 0.0523072 1.92106e-10 Force max component initial, final = 0.0506546 1.45894e-10 Final line search alpha, max atom move = 0.5 7.29471e-11 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3287 | 5.3287 | 5.3287 | 0.0 | 96.83 Neigh | 0.015729 | 0.015729 | 0.015729 | 0.0 | 0.29 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 0.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.1185 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1282988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282988 -9.9800495 -9.9800495 4.5684979 -1.6728053 1.2703303 14.107969 -9.9800495 0 1283000 -9.9801212 -9.9801212 -0.87146492 -0.69431396 -1.278355 -0.64172583 -9.9801212 0 1283100 -9.9801385 -9.9801385 -0.02621019 0.028984795 -0.028183438 -0.079431929 -9.9801385 0 1283200 -9.980139 -9.980139 -0.078660942 -0.019025547 -0.11757815 -0.099379131 -9.980139 0 1283300 -9.9801391 -9.9801391 -0.010643965 -0.03379277 -0.003149186 0.0050100605 -9.9801391 0 1283400 -9.9801391 -9.9801391 -0.0011069408 0.0064468128 -0.00045969838 -0.0093079368 -9.9801391 0 1283500 -9.9801391 -9.9801391 0.00029532065 -0.00032111338 0.0011615556 4.5519692e-05 -9.9801391 0 1283600 -9.9801391 -9.9801391 -4.1884578e-05 -0.00029233021 0.00017825264 -1.157617e-05 -9.9801391 0 1283671 -9.9801391 -9.9801391 4.3549952e-05 -0.00024725293 0.00015563064 0.00022227214 -9.9801391 0 Loop time of 5.29632 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98004954147 -9.9801391061 -9.9801391061 Force two-norm initial, final = 0.0382608 9.75171e-07 Force max component initial, final = 0.0370643 6.49719e-07 Final line search alpha, max atom move = 1 6.49719e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1328 | 5.1328 | 5.1328 | 0.0 | 96.91 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 0.20 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 0.71 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.02 Other | | 0.1147 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1283671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283671 -9.9787175 -9.9787175 2.9193877 -1.0724101 0.85573473 8.9748385 -9.9787175 0 1283700 -9.9787513 -9.9787513 0.010834404 0.022509021 -0.016552637 0.026546827 -9.9787513 0 1283800 -9.9787541 -9.9787541 -0.0053405726 -0.030349698 -0.030484759 0.04481274 -9.9787541 0 1283900 -9.9787541 -9.9787541 -6.5138407e-05 -0.010272594 0.01189639 -0.0018192109 -9.9787541 0 1284000 -9.9787542 -9.9787542 -0.0020698351 0.0031753126 -0.0071145357 -0.0022702823 -9.9787542 0 1284100 -9.9787542 -9.9787542 -0.00015063978 -1.0311898e-06 0.00026911378 -0.00072000192 -9.9787542 0 1284200 -9.9787542 -9.9787542 -2.3334922e-05 -2.7817817e-05 -3.55229e-05 -6.6640498e-06 -9.9787542 0 1284276 -9.9787542 -9.9787542 -1.0096788e-05 1.3264142e-05 -1.6377672e-05 -2.7176833e-05 -9.9787542 0 Loop time of 4.67167 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97871754093 -9.97875415317 -9.97875415317 Force two-norm initial, final = 0.0243501 2.38395e-07 Force max component initial, final = 0.0235831 7.14122e-08 Final line search alpha, max atom move = 1 7.14122e-08 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5289 | 4.5289 | 4.5289 | 0.0 | 96.94 Neigh | 0.0081096 | 0.0081096 | 0.0081096 | 0.0 | 0.17 Comm | 0.032887 | 0.032887 | 0.032887 | 0.0 | 0.70 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.01 Other | | 0.1009 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1284276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284276 -9.9781511 -9.9781511 1.2709625 -0.38220972 0.34286348 3.8522337 -9.9781511 0 1284300 -9.9781573 -9.9781573 -0.37358692 -0.74884363 0.080100906 -0.45201804 -9.9781573 0 1284400 -9.9781579 -9.9781579 -0.012783335 -0.038136376 0.030547419 -0.030761046 -9.9781579 0 1284500 -9.978158 -9.978158 -0.0083017566 -0.036479154 -0.0016971239 0.013271008 -9.978158 0 1284600 -9.978158 -9.978158 -0.015602521 -0.028396532 -0.044998788 0.026587756 -9.978158 0 1284700 -9.978158 -9.978158 0.0031902028 0.0022284063 0.00096837392 0.0063738282 -9.978158 0 1284800 -9.978158 -9.978158 0.0020095076 0.0018226309 0.00077353741 0.0034323546 -9.978158 0 1284900 -9.978158 -9.978158 0.0023316642 0.0014182803 0.0012617525 0.0043149598 -9.978158 0 1284982 -9.978158 -9.978158 -1.5167573e-06 3.112447e-06 -4.7768882e-06 -2.8858308e-06 -9.978158 0 Loop time of 5.42082 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 = -9.97815113013 -9.97815802668 -9.97815802668 Force two-norm initial, final = 0.0104264 5.18385e-07 Force max component initial, final = 0.0101237 1.14146e-07 Final line search alpha, max atom move = 0.5 5.70732e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2617 | 5.2617 | 5.2617 | 0.0 | 97.06 Neigh | 0.0037119 | 0.0037119 | 0.0037119 | 0.0 | 0.07 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.70 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.1166 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1284982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284982 -9.9783399 -9.9783399 -0.33039225 0.19232281 -0.1001439 -1.0833557 -9.9783399 0 1285000 -9.9783404 -9.9783404 0.13967821 0.069680951 0.094821752 0.25453192 -9.9783404 0 1285100 -9.9783405 -9.9783405 -0.018141062 -0.014646283 -0.016687221 -0.023089681 -9.9783405 0 1285200 -9.9783405 -9.9783405 0.0037666017 0.0051994796 0.0051626265 0.00093769883 -9.9783405 0 1285300 -9.9783405 -9.9783405 -0.0022088414 -0.003617697 -0.0038382082 0.00082938095 -9.9783405 0 1285398 -9.9783405 -9.9783405 -0.0025511736 -0.0029110745 -0.0017966325 -0.0029458139 -9.9783405 0 Loop time of 3.24896 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9783399267 -9.97834049711 -9.97834049711 Force two-norm initial, final = 0.0029653 1.19033e-05 Force max component initial, final = 0.00284724 7.74209e-06 Final line search alpha, max atom move = 1 7.74209e-06 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1551 | 3.1551 | 3.1551 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.69 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.02 Other | | 0.07051 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1285398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285398 -9.9792883 -9.9792883 -1.991767 0.67853995 -0.55743566 -6.0964052 -9.9792883 0 1285400 -9.9792893 -9.9792893 -0.54466965 -0.71490911 -0.72078979 -0.19831006 -9.9792893 0 1285500 -9.9793054 -9.9793054 0.20357283 0.43622762 0.32222514 -0.14773428 -9.9793054 0 1285600 -9.9793056 -9.9793056 -0.0046972631 0.0009686572 -0.0040946549 -0.010965792 -9.9793056 0 1285700 -9.9793056 -9.9793056 -0.026006115 -0.029039033 -0.058340218 0.009360905 -9.9793056 0 1285800 -9.9793056 -9.9793056 -0.00116013 -0.0023084537 -0.00089583308 -0.00027610324 -9.9793056 0 1285900 -9.9793056 -9.9793056 -0.00012867203 0.00087512961 -0.00074340982 -0.00051773589 -9.9793056 0 1286000 -9.9793056 -9.9793056 0.00060468453 0.00031794159 0.00091012081 0.00058599118 -9.9793056 0 1286100 -9.9793056 -9.9793056 4.7541342e-06 2.3486347e-06 7.335932e-06 4.577836e-06 -9.9793056 0 1286104 -9.9793056 -9.9793056 -2.1790835e-09 -8.0841591e-07 -5.7901103e-07 1.3808897e-06 -9.9793056 0 Loop time of 5.47956 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 = -9.9792883412 -9.97930561928 -9.97930561928 Force two-norm initial, final = 0.0165073 1.69406e-08 Force max component initial, final = 0.0160221 3.6463e-09 Final line search alpha, max atom move = 0.5 1.82315e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3195 | 5.3195 | 5.3195 | 0.0 | 97.08 Neigh | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 0.04 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.70 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1185 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1286104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286104 -9.9810025 -9.9810025 -3.4130889 1.2575299 -0.90077543 -10.596021 -9.9810025 0 1286200 -9.9810574 -9.9810574 -0.094830584 -0.2640026 -0.084359324 0.063870172 -9.9810574 0 1286300 -9.9810577 -9.9810577 0.05956987 0.068837163 -0.0045118203 0.11438427 -9.9810577 0 1286400 -9.9810578 -9.9810578 0.014193274 0.024957795 0.027911136 -0.01028911 -9.9810578 0 1286500 -9.9810578 -9.9810578 -0.0066985478 -0.002678295 -0.0075716516 -0.0098456968 -9.9810578 0 1286600 -9.9810578 -9.9810578 -1.8699456e-05 0.00031398424 4.8272873e-05 -0.00041835548 -9.9810578 0 1286648 -9.9810578 -9.9810578 -9.3117401e-05 -0.00043997238 -0.00014597221 0.00030659238 -9.9810578 0 Loop time of 4.24823 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98100246271 -9.98105777539 -9.98105777539 Force two-norm initial, final = 0.0287283 1.46315e-06 Force max component initial, final = 0.0278452 1.156e-06 Final line search alpha, max atom move = 1 1.156e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.122 | 4.122 | 4.122 | 0.0 | 97.03 Neigh | 0.0039959 | 0.0039959 | 0.0039959 | 0.0 | 0.09 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 0.70 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.02 Other | | 0.09182 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 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 : 1286648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286648 -9.9834862 -9.9834862 -4.851617 1.8083731 -1.275737 -15.087487 -9.9834862 0 1286700 -9.9835945 -9.9835945 0.43319961 1.7538746 0.50231959 -0.95659538 -9.9835945 0 1286800 -9.9835995 -9.9835995 0.1490832 0.078345915 -0.022739973 0.39164367 -9.9835995 0 1286900 -9.9836002 -9.9836002 0.035934577 -0.018616248 0.14997145 -0.023551469 -9.9836002 0 1287000 -9.9836004 -9.9836004 0.0094589364 0.025049827 0.002959397 0.00036758559 -9.9836004 0 1287100 -9.9836005 -9.9836005 -0.0014919827 -0.0011151354 -0.0019588426 -0.0014019701 -9.9836005 0 1287200 -9.9836005 -9.9836005 -7.0338513e-05 -0.00014246528 1.7747515e-06 -7.0325007e-05 -9.9836005 0 1287300 -9.9836005 -9.9836005 -5.5663949e-07 4.2210339e-07 -3.6929448e-07 -1.7227274e-06 -9.9836005 0 1287400 -9.9836005 -9.9836005 -5.0797539e-08 -1.3111448e-07 -1.4407591e-07 1.2279777e-07 -9.9836005 0 1287500 -9.9836005 -9.9836005 1.0266967e-10 9.2129649e-10 1.5854329e-10 -7.7183077e-10 -9.9836005 0 1287537 -9.9836005 -9.9836005 2.5685754e-10 2.327487e-10 4.6153222e-10 7.6291691e-11 -9.9836005 0 Loop time of 6.81114 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98348617521 -9.98360046142 -9.98360046142 Force two-norm initial, final = 0.0409081 1.41312e-12 Force max component initial, final = 0.0396422 1.21243e-12 Final line search alpha, max atom move = 1 1.21243e-12 Iterations, force evaluations = 889 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6058 | 6.6058 | 6.6058 | 0.0 | 96.98 Neigh | 0.011118 | 0.011118 | 0.011118 | 0.0 | 0.16 Comm | 0.04756 | 0.04756 | 0.04756 | 0.0 | 0.70 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.02 Other | | 0.1454 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 1287537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287537 -9.9867422 -9.9867422 -6.320777 2.1799033 -1.7613097 -19.380925 -9.9867422 0 1287600 -9.9869296 -9.9869296 -0.16049829 -0.26584068 -0.26406788 0.048413701 -9.9869296 0 1287700 -9.9869324 -9.9869324 -0.14638662 -0.0012739509 -0.19474809 -0.24313783 -9.9869324 0 1287800 -9.9869332 -9.9869332 -0.013133849 0.0089500934 -0.0089929342 -0.039358705 -9.9869332 0 1287900 -9.9869336 -9.9869336 0.035008423 0.051900968 0.18507189 -0.13194759 -9.9869336 0 1288000 -9.9869338 -9.9869338 0.012134424 0.015892958 0.021813284 -0.0013029691 -9.9869338 0 1288100 -9.9869338 -9.9869338 -0.014019294 -0.016489365 -0.011517372 -0.014051145 -9.9869338 0 1288200 -9.9869338 -9.9869338 0.0048959875 0.0068346619 0.00012874763 0.007724553 -9.9869338 0 1288300 -9.9869338 -9.9869338 -0.0021007001 -0.0013629655 -0.0035100924 -0.0014290424 -9.9869338 0 1288400 -9.9869338 -9.9869338 -0.00031494836 -0.00069823007 0.0008134582 -0.0010600732 -9.9869338 0 1288500 -9.9869338 -9.9869338 5.5591187e-05 5.2435199e-05 8.1711721e-05 3.262664e-05 -9.9869338 0 1288594 -9.9869338 -9.9869338 -1.9593652e-09 -1.8754981e-07 2.7881933e-07 -9.7147614e-08 -9.9869338 0 Loop time of 8.11908 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 = -9.98674222049 -9.98693380208 -9.98693380208 Force two-norm initial, final = 0.0525283 4.17331e-08 Force max component initial, final = 0.0509118 1.09763e-08 Final line search alpha, max atom move = 0.5 5.48816e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8682 | 7.8682 | 7.8682 | 0.0 | 96.91 Neigh | 0.016811 | 0.016811 | 0.016811 | 0.0 | 0.21 Comm | 0.057483 | 0.057483 | 0.057483 | 0.0 | 0.71 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.1751 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 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 : 1288594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288594 -9.9907499 -9.9907499 -7.6463265 2.3823892 -2.1007154 -23.220653 -9.9907499 0 1288600 -9.9909389 -9.9909389 1.0674302 2.574813 1.9359943 -1.3085167 -9.9909389 0 1288700 -9.99103 -9.99103 -0.11845355 -0.0049035369 -0.15728572 -0.19317138 -9.99103 0 1288800 -9.9910323 -9.9910323 0.071159202 0.074373153 0.038861027 0.10024343 -9.9910323 0 1288900 -9.9910327 -9.9910327 0.011830369 0.003570106 0.042207415 -0.010286414 -9.9910327 0 1289000 -9.9910327 -9.9910327 -0.00150033 -0.0011226889 -0.0021079135 -0.0012703876 -9.9910327 0 1289030 -9.9910327 -9.9910327 -0.00063797228 0.00014984944 -0.0012622617 -0.00080150462 -9.9910327 0 Loop time of 3.34954 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99074993027 -9.99103273191 -9.99103273191 Force two-norm initial, final = 0.0628719 4.20854e-06 Force max component initial, final = 0.0609811 3.31387e-06 Final line search alpha, max atom move = 1 3.31387e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2351 | 3.2351 | 3.2351 | 0.0 | 96.58 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.51 Comm | 0.024305 | 0.024305 | 0.024305 | 0.0 | 0.73 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.02 Other | | 0.07229 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289030 -9.9954464 -9.9954464 -8.7171743 2.7779801 -2.5231591 -26.406344 -9.9954464 0 1289100 -9.9958133 -9.9958133 0.06077441 -0.20362632 0.27683101 0.10911854 -9.9958133 0 1289200 -9.9958175 -9.9958175 -0.0088312116 0.015466519 0.017851052 -0.059811206 -9.9958175 0 1289300 -9.9958177 -9.9958177 0.03689447 0.081717806 0.0066393556 0.022326249 -9.9958177 0 1289400 -9.9958178 -9.9958178 0.072240429 0.14242421 0.021746777 0.0525503 -9.9958178 0 1289500 -9.9958178 -9.9958178 -0.001342288 0.0030839025 -0.0041908258 -0.0029199408 -9.9958178 0 1289600 -9.9958178 -9.9958178 -0.0012338881 0.00056117202 -0.0039617431 -0.00030109315 -9.9958178 0 1289700 -9.9958178 -9.9958178 0.00059522849 0.00012059145 5.8394655e-05 0.0016066994 -9.9958178 0 1289736 -9.9958178 -9.9958178 -7.2780305e-06 -9.1547181e-06 -4.8476549e-06 -7.8317186e-06 -9.9958178 0 Loop time of 5.37137 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 = -9.99544636179 -9.99581781959 -9.99581781959 Force two-norm initial, final = 0.0715499 6.43671e-07 Force max component initial, final = 0.0693232 1.46143e-07 Final line search alpha, max atom move = 0.5 7.30714e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1899 | 5.1899 | 5.1899 | 0.0 | 96.62 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.49 Comm | 0.039063 | 0.039063 | 0.039063 | 0.0 | 0.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.115 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 1289736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289736 -10.000663 -10.000663 -9.4664862 2.8938985 -2.8139237 -28.479433 -10.000663 0 1289800 -10.001095 -10.001095 -0.79856404 -1.6330042 0.38000294 -1.1426909 -10.001095 0 1289900 -10.001103 -10.001103 0.061435066 0.03696458 0.28331571 -0.13597509 -10.001103 0 1290000 -10.001104 -10.001104 0.050431022 0.15973773 0.091032637 -0.099477303 -10.001104 0 1290100 -10.001104 -10.001104 -0.084287122 -0.1049034 -0.19356877 0.045610809 -10.001104 0 1290200 -10.001104 -10.001104 -0.002211992 -0.0018457571 -0.0015808075 -0.0032094112 -10.001104 0 1290300 -10.001104 -10.001104 6.0225654e-05 1.4673601e-05 4.9037653e-05 0.00011696571 -10.001104 0 1290400 -10.001104 -10.001104 -3.9009038e-06 -3.2651828e-06 4.6841886e-07 -8.9059475e-06 -10.001104 0 1290442 -10.001104 -10.001104 7.0145086e-10 -1.2120539e-07 1.3793547e-07 -1.4625735e-08 -10.001104 0 Loop time of 5.44655 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 = -10.0006628225 -10.0011041506 -10.0011041506 Force two-norm initial, final = 0.0771687 2.37005e-09 Force max component initial, final = 0.0747368 6.06664e-10 Final line search alpha, max atom move = 0.5 3.03332e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2627 | 5.2627 | 5.2627 | 0.0 | 96.62 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.48 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.72 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.1172 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290442 -10.006093 -10.006093 -9.6656108 2.9034881 -2.9412063 -28.959114 -10.006093 0 1290500 -10.006543 -10.006543 -0.071956881 0.33357124 -0.46719826 -0.082243615 -10.006543 0 1290600 -10.006553 -10.006553 0.077311632 0.19468839 -0.15139023 0.18863674 -10.006553 0 1290700 -10.006553 -10.006553 -0.0040497582 0.020681441 -0.038678971 0.0058482552 -10.006553 0 1290800 -10.006553 -10.006553 0.0044010559 0.00027236714 0.0094227656 0.0035080349 -10.006553 0 1290900 -10.006553 -10.006553 0.0039835951 -0.0020723499 0.01148245 0.0025406854 -10.006553 0 1291000 -10.006553 -10.006553 0.001507391 3.6577778e-05 0.0016512757 0.0028343196 -10.006553 0 1291100 -10.006553 -10.006553 0.00373647 -0.0028616861 0.0084818678 0.0055892283 -10.006553 0 1291200 -10.006553 -10.006553 0.0011653201 -0.00042345561 0.0016026294 0.0023167864 -10.006553 0 1291300 -10.006553 -10.006553 7.7326478e-08 4.4421578e-06 8.7808036e-07 -5.0882587e-06 -10.006553 0 1291400 -10.006553 -10.006553 -6.5104212e-08 -1.0508446e-07 -7.1273404e-08 -1.8954768e-08 -10.006553 0 1291500 -10.006553 -10.006553 -5.8979098e-11 -9.5863039e-10 1.9230205e-09 -1.1413274e-09 -10.006553 0 1291570 -10.006553 -10.006553 7.1651346e-11 -1.0156233e-10 9.6565039e-11 2.1995133e-10 -10.006553 0 Loop time of 8.64772 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0060928033 -10.006553032 -10.006553032 Force two-norm initial, final = 0.0784646 7.53383e-13 Force max component initial, final = 0.0759644 5.77004e-13 Final line search alpha, max atom move = 1 5.77004e-13 Iterations, force evaluations = 1128 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3746 | 8.3746 | 8.3746 | 0.0 | 96.84 Neigh | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.27 Comm | 0.061555 | 0.061555 | 0.061555 | 0.0 | 0.71 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.02 Other | | 0.1863 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1291570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291570 -10.011208 -10.011208 -8.8780146 2.6347501 -2.9336565 -26.335137 -10.011208 0 1291600 -10.011568 -10.011568 0.31870103 0.98086296 0.47547858 -0.50023846 -10.011568 0 1291700 -10.011594 -10.011594 0.10673456 -0.12169109 -0.24514326 0.68703805 -10.011594 0 1291800 -10.011595 -10.011595 -0.018028682 0.079209056 0.10577407 -0.23906917 -10.011595 0 1291900 -10.011595 -10.011595 -0.0027260837 -0.019155458 -0.018151212 0.029128419 -10.011595 0 1292000 -10.011595 -10.011595 -0.018950452 -0.11979954 0.018062559 0.044885628 -10.011595 0 1292100 -10.011595 -10.011595 -0.0054147016 -0.0015804988 -0.0069843136 -0.0076792923 -10.011595 0 1292200 -10.011595 -10.011595 0.0034800886 0.0013573552 0.013557343 -0.0044744321 -10.011595 0 1292300 -10.011595 -10.011595 -0.00036648811 -0.0013962096 -0.0012935033 0.0015902486 -10.011595 0 1292368 -10.011595 -10.011595 -0.0002242822 -0.00025177863 -0.00027170467 -0.00014936331 -10.011595 0 Loop time of 6.15139 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0112076782 -10.011595264 -10.011595264 Force two-norm initial, final = 0.0714511 1.09751e-06 Force max component initial, final = 0.0690529 7.12231e-07 Final line search alpha, max atom move = 1 7.12231e-07 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9441 | 5.9441 | 5.9441 | 0.0 | 96.63 Neigh | 0.029453 | 0.029453 | 0.029453 | 0.0 | 0.48 Comm | 0.044277 | 0.044277 | 0.044277 | 0.0 | 0.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.02 Other | | 0.1324 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1292368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292368 -10.015196 -10.015196 -6.892177 2.0875376 -2.6599141 -20.104154 -10.015196 0 1292400 -10.015403 -10.015403 0.66114691 0.32372661 0.42778996 1.2319242 -10.015403 0 1292500 -10.015418 -10.015418 0.096704365 0.43631926 -0.34347923 0.19727307 -10.015418 0 1292600 -10.015421 -10.015421 0.055676787 0.095024054 -0.0091788195 0.081185125 -10.015421 0 1292700 -10.015421 -10.015421 -0.01187003 0.0032648873 0.015500843 -0.054375821 -10.015421 0 1292800 -10.015421 -10.015421 0.0043205394 7.5853917e-05 0.0034108336 0.0094749307 -10.015421 0 1292900 -10.015421 -10.015421 9.6027784e-05 0.00027201532 0.00011783717 -0.00010176914 -10.015421 0 1293000 -10.015421 -10.015421 -0.00013961326 -6.5757865e-05 -0.00018199046 -0.00017109147 -10.015421 0 1293074 -10.015421 -10.015421 -4.9972231e-09 1.8183294e-06 -1.8551398e-06 2.1818794e-08 -10.015421 0 Loop time of 5.42466 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 = -10.0151961234 -10.015420813 -10.015420813 Force two-norm initial, final = 0.0546992 1.18354e-08 Force max component initial, final = 0.0526958 4.86163e-09 Final line search alpha, max atom move = 0.5 2.43082e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2392 | 5.2392 | 5.2392 | 0.0 | 96.58 Neigh | 0.02823 | 0.02823 | 0.02823 | 0.0 | 0.52 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 0.73 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.02 Other | | 0.1167 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293074 -10.01713 -10.01713 -3.3863403 1.3046846 -1.689684 -9.7740213 -10.01713 0 1293100 -10.017174 -10.017174 0.42665545 1.0134003 0.22259353 0.043972536 -10.017174 0 1293200 -10.017178 -10.017178 0.11568347 0.13981334 -0.016320488 0.22355756 -10.017178 0 1293300 -10.017179 -10.017179 0.036702291 0.031739932 0.081776241 -0.0034093016 -10.017179 0 1293400 -10.01718 -10.01718 0.0045182541 -0.0078541821 0.050936795 -0.029527851 -10.01718 0 1293500 -10.01718 -10.01718 -0.012013585 -0.010512012 -0.010024222 -0.015504521 -10.01718 0 1293600 -10.01718 -10.01718 0.0018362197 0.00075373844 0.0054871738 -0.00073225301 -10.01718 0 1293700 -10.01718 -10.01718 2.4976237e-05 3.6297607e-05 -3.371557e-05 7.2346673e-05 -10.01718 0 1293780 -10.01718 -10.01718 -5.8082391e-09 1.2449737e-07 -1.069057e-07 -3.501639e-08 -10.01718 0 Loop time of 5.44427 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 = -10.0171298652 -10.0171795149 -10.0171795149 Force two-norm initial, final = 0.0268005 1.67987e-08 Force max component initial, final = 0.0256122 3.37177e-09 Final line search alpha, max atom move = 0.5 1.68589e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2824 | 5.2824 | 5.2824 | 0.0 | 97.03 Neigh | 0.0073993 | 0.0073993 | 0.0073993 | 0.0 | 0.14 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 0.70 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.1155 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293780 -10.016352 -10.016352 1.6230875 0.69807249 -0.30957606 4.480766 -10.016352 0 1293800 -10.016362 -10.016362 0.019510012 0.035565239 -0.0042840868 0.027248884 -10.016362 0 1293900 -10.016363 -10.016363 0.05752853 0.11012594 0.04165266 0.020806987 -10.016363 0 1294000 -10.016363 -10.016363 -0.0021561581 0.0065525995 -0.0071647986 -0.0058562752 -10.016363 0 1294100 -10.016363 -10.016363 -0.001659943 0.0028286783 -0.0038051298 -0.0040033773 -10.016363 0 1294200 -10.016363 -10.016363 -0.00012531339 -0.0007180707 -0.00034536908 0.00068749962 -10.016363 0 1294300 -10.016363 -10.016363 -1.4846697e-05 0.00027051646 -0.00031963553 4.5789716e-06 -10.016363 0 1294332 -10.016363 -10.016363 -3.1392972e-06 -8.4597232e-06 3.1067479e-06 -4.0649163e-06 -10.016363 0 Loop time of 4.24191 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0163524165 -10.0163626482 -10.0163626482 Force two-norm initial, final = 0.0121925 3.00797e-08 Force max component initial, final = 0.0117401 2.21668e-08 Final line search alpha, max atom move = 1 2.21668e-08 Iterations, force evaluations = 552 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1154 | 4.1154 | 4.1154 | 0.0 | 97.02 Neigh | 0.0043693 | 0.0043693 | 0.0043693 | 0.0 | 0.10 Comm | 0.029704 | 0.029704 | 0.029704 | 0.0 | 0.70 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.02 Other | | 0.09165 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294332 -10.012964 -10.012964 6.5253635 -0.28892003 0.99749146 18.867519 -10.012964 0 1294400 -10.01313 -10.01313 -0.061783009 -0.36984974 -0.14165789 0.3261586 -10.01313 0 1294500 -10.013133 -10.013133 0.057534488 -0.032602747 0.27432544 -0.069119231 -10.013133 0 1294600 -10.013134 -10.013134 -0.083417994 -0.023257934 -0.19355537 -0.033440673 -10.013134 0 1294700 -10.013134 -10.013134 0.0013507482 0.03698123 -0.029023878 -0.0039051069 -10.013134 0 1294800 -10.013134 -10.013134 0.00021801996 0.0029859054 0.0027652985 -0.005097144 -10.013134 0 1294900 -10.013134 -10.013134 4.9569233e-05 4.7026096e-05 -4.1342566e-05 0.00014302417 -10.013134 0 1294967 -10.013134 -10.013134 6.4951844e-06 -2.9403235e-06 5.6390076e-06 1.6786869e-05 -10.013134 0 Loop time of 4.91876 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0129637892 -10.0131339203 -10.0131339203 Force two-norm initial, final = 0.0507 4.92005e-08 Force max component initial, final = 0.0494378 4.39835e-08 Final line search alpha, max atom move = 1 4.39835e-08 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7646 | 4.7646 | 4.7646 | 0.0 | 96.87 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 0.26 Comm | 0.034632 | 0.034632 | 0.034632 | 0.0 | 0.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Other | | 0.1061 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1294967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294967 -10.007812 -10.007812 10.131499 -1.2175143 2.0465318 29.56548 -10.007812 0 1295000 -10.008196 -10.008196 -0.34218201 -0.64862808 0.68317662 -1.0610946 -10.008196 0 1295100 -10.008217 -10.008217 -0.083681234 -0.07551108 -0.23124917 0.055716549 -10.008217 0 1295200 -10.008217 -10.008217 -0.0047593028 -0.043394382 -0.01401567 0.043132143 -10.008217 0 1295300 -10.008217 -10.008217 0.0056755192 -0.0069088843 0.0042562389 0.019679203 -10.008217 0 1295400 -10.008217 -10.008217 1.7551445e-06 0.00016271526 0.00059067925 -0.00074812908 -10.008217 0 1295500 -10.008217 -10.008217 3.217524e-07 -7.3989901e-06 5.8751192e-07 7.7767354e-06 -10.008217 0 1295600 -10.008217 -10.008217 -1.4838859e-07 6.8110895e-08 -3.006008e-07 -2.1267588e-07 -10.008217 0 1295673 -10.008217 -10.008217 -1.5907133e-10 2.2947272e-09 -3.276511e-09 5.0456977e-10 -10.008217 0 Loop time of 5.43934 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 = -10.0078123671 -10.0082174689 -10.0082174689 Force two-norm initial, final = 0.0796142 1.21693e-10 Force max component initial, final = 0.0774868 2.34058e-11 Final line search alpha, max atom move = 0.5 1.17029e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.26 | 5.26 | 5.26 | 0.0 | 96.70 Neigh | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.41 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.72 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.1172 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1295673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295673 -10.001932 -10.001932 11.754255 -2.5190359 2.5373993 35.2444 -10.001932 0 1295700 -10.002446 -10.002446 -0.22846706 -0.071257694 -0.089177625 -0.52496586 -10.002446 0 1295800 -10.002493 -10.002493 -0.068246677 -0.10241159 -0.043710045 -0.0586184 -10.002493 0 1295900 -10.002493 -10.002493 0.010793212 0.044740185 0.01623446 -0.02859501 -10.002493 0 1296000 -10.002493 -10.002493 4.3944524e-05 -0.030944411 0.012841989 0.018234255 -10.002493 0 1296100 -10.002493 -10.002493 0.03987193 0.082516903 0.00065064557 0.036448241 -10.002493 0 1296200 -10.002493 -10.002493 -0.0012151685 -0.0035943105 -0.0021821834 0.0021309884 -10.002493 0 1296300 -10.002493 -10.002493 -0.0031220857 8.7055991e-05 -0.006140595 -0.0033127179 -10.002493 0 1296357 -10.002493 -10.002493 0.0021015172 0.0013505155 0.0031456428 0.0018083932 -10.002493 0 Loop time of 5.27315 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0019321096 -10.0024933355 -10.0024933355 Force two-norm initial, final = 0.0951018 1.0259e-05 Force max component initial, final = 0.0924028 8.25002e-06 Final line search alpha, max atom move = 1 8.25002e-06 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1038 | 5.1038 | 5.1038 | 0.0 | 96.79 Neigh | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.33 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 0.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.02 Other | | 0.1132 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296357 -9.9960737 -9.9960737 12.432738 -2.6803975 2.6919164 37.286696 -9.9960737 0 1296400 -9.9966504 -9.9966504 -0.28389358 0.043710016 -0.46247085 -0.43291992 -9.9966504 0 1296500 -9.9966749 -9.9966749 0.036135428 0.07263479 0.02421056 0.011560936 -9.9966749 0 1296600 -9.9966751 -9.9966751 -0.009070456 -0.023260548 0.043761385 -0.047712205 -9.9966751 0 1296700 -9.9966751 -9.9966751 0.028619258 -0.033266889 0.041158285 0.077966377 -9.9966751 0 1296800 -9.9966751 -9.9966751 8.5525183e-05 -5.9285853e-06 0.00026836673 -5.8625927e-06 -9.9966751 0 1296900 -9.9966751 -9.9966751 -3.2282284e-06 -2.4951423e-05 2.067796e-06 1.3198941e-05 -9.9966751 0 1297000 -9.9966751 -9.9966751 3.7227158e-08 -2.0609271e-07 -1.297545e-06 1.6153192e-06 -9.9966751 0 1297074 -9.9966751 -9.9966751 -2.0535021e-08 1.4883921e-08 -3.4375961e-08 -4.2113023e-08 -9.9966751 0 Loop time of 5.52214 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 = -9.99607365051 -9.99667514892 -9.99667514892 Force two-norm initial, final = 0.100546 1.7024e-10 Force max component initial, final = 0.097798 1.10451e-10 Final line search alpha, max atom move = 0.5 5.52254e-11 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3334 | 5.3334 | 5.3334 | 0.0 | 96.58 Neigh | 0.02931 | 0.02931 | 0.02931 | 0.0 | 0.53 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.72 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.02 Other | | 0.1183 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1297074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297074 -9.9995867 -9.9995867 -5.7868053 -1.2858308 0.98242 -17.057005 -9.9995867 0 1297100 -9.9997259 -9.9997259 -0.33379566 2.9624981 -2.255589 -1.7082961 -9.9997259 0 1297200 -9.9997382 -9.9997382 0.0098585901 0.030516474 -0.015722981 0.014782277 -9.9997382 0 1297300 -9.9997383 -9.9997383 0.002280158 -0.0046099197 0.0083768048 0.0030735888 -9.9997383 0 1297400 -9.9997383 -9.9997383 0.0008024541 0.0027811528 -0.0011014011 0.00072761057 -9.9997383 0 1297500 -9.9997383 -9.9997383 -3.4282055e-05 -6.2816888e-06 -2.2170655e-05 -7.4393821e-05 -9.9997383 0 1297571 -9.9997383 -9.9997383 2.1848607e-05 -1.1489448e-05 -1.9937966e-05 9.6973236e-05 -9.9997383 0 Loop time of 3.81352 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 = -9.99958666471 -9.99973828516 -9.99973828516 Force two-norm initial, final = 0.0459751 2.62004e-07 Force max component initial, final = 0.0447586 2.54469e-07 Final line search alpha, max atom move = 1 2.54469e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.684 | 3.684 | 3.684 | 0.0 | 96.60 Neigh | 0.019339 | 0.019339 | 0.019339 | 0.0 | 0.51 Comm | 0.027593 | 0.027593 | 0.027593 | 0.0 | 0.72 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.02 Other | | 0.08188 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1297571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297571 -9.9938693 -9.9938693 11.353467 -3.2890341 3.1010951 34.24834 -9.9938693 0 1297600 -9.9943459 -9.9943459 0.73538477 -0.62511612 5.5800055 -2.7487351 -9.9943459 0 1297700 -9.9943812 -9.9943812 0.075393832 0.15486983 0.093389073 -0.02207741 -9.9943812 0 1297800 -9.9943816 -9.9943816 -0.050046463 0.029976395 -0.075082089 -0.10503369 -9.9943816 0 1297900 -9.9943816 -9.9943816 0.0042346608 -0.010577888 0.0077060094 0.015575861 -9.9943816 0 1298000 -9.9943816 -9.9943816 0.00038440723 0.00054053465 0.00045120251 0.00016148452 -9.9943816 0 1298100 -9.9943816 -9.9943816 2.0169231e-05 0.0001304403 -5.6298057e-05 -1.3634554e-05 -9.9943816 0 1298159 -9.9943816 -9.9943816 -1.1795692e-06 -7.7970084e-07 -2.3282405e-06 -4.3076637e-07 -9.9943816 0 Loop time of 4.63951 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99386925101 -9.99438163802 -9.99438163802 Force two-norm initial, final = 0.0926788 8.78264e-09 Force max component initial, final = 0.0898476 6.11017e-09 Final line search alpha, max atom move = 1 6.11017e-09 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4848 | 4.4848 | 4.4848 | 0.0 | 96.66 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 0.44 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 0.72 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1002 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1298159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298159 -9.9891427 -9.9891427 10.226743 -3.1946794 2.7667001 31.108209 -9.9891427 0 1298200 -9.9895496 -9.9895496 -0.20875453 -0.15056242 -0.21529044 -0.26041073 -9.9895496 0 1298300 -9.989564 -9.989564 -0.36892997 -0.36023231 -0.096061513 -0.65049608 -9.989564 0 1298400 -9.9895645 -9.9895645 -0.12852277 -0.064988142 -0.20063424 -0.11994591 -9.9895645 0 1298500 -9.9895648 -9.9895648 0.080304611 0.13792747 0.024854248 0.078132115 -9.9895648 0 1298600 -9.989565 -9.989565 -0.033090966 -0.051499191 -0.030333305 -0.017440402 -9.989565 0 1298700 -9.989565 -9.989565 -0.0077661692 -0.008799112 -0.0090317536 -0.0054676421 -9.989565 0 1298800 -9.989565 -9.989565 -0.00051389754 -0.00088567817 -0.0004400985 -0.00021591595 -9.989565 0 1298856 -9.989565 -9.989565 3.5744774e-06 0.00014687674 -7.1625513e-05 -6.4527798e-05 -9.989565 0 Loop time of 5.35019 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98914267926 -9.98956496406 -9.98956496406 Force two-norm initial, final = 0.084225 4.75812e-07 Force max component initial, final = 0.0816443 3.85664e-07 Final line search alpha, max atom move = 1 3.85664e-07 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.181 | 5.181 | 5.181 | 0.0 | 96.84 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 0.27 Comm | 0.037902 | 0.037902 | 0.037902 | 0.0 | 0.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1159 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1298856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298856 -9.9851399 -9.9851399 8.741621 -2.9231856 2.3339694 26.814079 -9.9851399 0 1298900 -9.9854395 -9.9854395 -1.4379313 -0.29794531 -1.7174119 -2.2984366 -9.9854395 0 1299000 -9.9854537 -9.9854537 0.0392412 0.14953774 -0.15326853 0.12145439 -9.9854537 0 1299100 -9.9854538 -9.9854538 -0.019499185 0.0060742011 -0.02335217 -0.041219586 -9.9854538 0 1299200 -9.9854538 -9.9854538 0.0011065299 0.0011350257 0.0027767542 -0.00059219012 -9.9854538 0 1299225 -9.9854538 -9.9854538 3.5235704e-06 2.9271146e-06 -5.4277749e-06 1.3071371e-05 -9.9854538 0 Loop time of 2.83586 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98513989913 -9.98545376246 -9.98545376246 Force two-norm initial, final = 0.0726276 3.02689e-07 Force max component initial, final = 0.070402 5.55244e-08 Final line search alpha, max atom move = 0.5 2.77622e-08 Iterations, force evaluations = 369 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7327 | 2.7327 | 2.7327 | 0.0 | 96.36 Neigh | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.73 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.74 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.02 Other | | 0.06098 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1299225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299225 -9.9819022 -9.9819022 7.0904353 -2.4328567 1.8483661 21.855797 -9.9819022 0 1299300 -9.9821011 -9.9821011 0.37238021 0.82187034 -0.12727946 0.42254976 -9.9821011 0 1299400 -9.9821101 -9.9821101 -0.147399 0.11089162 -0.41430954 -0.13877909 -9.9821101 0 1299500 -9.9821124 -9.9821124 -0.23186213 -0.046332862 -0.60250676 -0.046746763 -9.9821124 0 1299600 -9.9821127 -9.9821127 0.066161022 0.11555094 0.031648299 0.051283824 -9.9821127 0 1299700 -9.9821128 -9.9821128 0.00033317273 -3.8858552e-05 0.0011692271 -0.00013085039 -9.9821128 0 1299800 -9.9821128 -9.9821128 -9.3563791e-05 -0.00013642254 1.3559863e-05 -0.00015782869 -9.9821128 0 1299900 -9.9821128 -9.9821128 5.3146462e-05 1.8982361e-05 0.00015513148 -1.4674455e-05 -9.9821128 0 1300000 -9.9821128 -9.9821128 -5.9252077e-06 -7.7971108e-06 -9.7827166e-06 -1.9579566e-07 -9.9821128 0 1300012 -9.9821128 -9.9821128 3.9075944e-07 6.3866433e-07 5.9778891e-07 -6.4174905e-08 -9.9821128 0 Loop time of 6.1546 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98190224021 -9.98211275635 -9.98211275635 Force two-norm initial, final = 0.0592 3.47139e-09 Force max component initial, final = 0.0574036 1.67798e-09 Final line search alpha, max atom move = 0.5 8.38991e-10 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.965 | 5.965 | 5.965 | 0.0 | 96.92 Neigh | 0.011947 | 0.011947 | 0.011947 | 0.0 | 0.19 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 0.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.01 Other | | 0.1333 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300012 -9.9794367 -9.9794367 5.4545474 -1.8794792 1.4184983 16.824623 -9.9794367 0 1300100 -9.9795604 -9.9795604 0.26272629 0.42930177 0.13684606 0.22203104 -9.9795604 0 1300200 -9.9795614 -9.9795614 0.090880749 0.13734001 0.061276415 0.074025817 -9.9795614 0 1300300 -9.9795614 -9.9795614 0.0049068564 0.019476206 -0.0034884476 -0.0012671893 -9.9795614 0 1300400 -9.9795615 -9.9795615 0.00073832808 0.0006452896 0.0037262417 -0.002156547 -9.9795615 0 1300500 -9.9795615 -9.9795615 -0.00010003352 -0.00040124493 0.00011296626 -1.1821892e-05 -9.9795615 0 1300600 -9.9795615 -9.9795615 1.5958052e-05 1.5132729e-05 2.5451579e-05 7.289849e-06 -9.9795615 0 1300700 -9.9795615 -9.9795615 -1.0669645e-06 -4.3360857e-07 -2.576031e-06 -1.9125393e-07 -9.9795615 0 1300800 -9.9795615 -9.9795615 -3.2207603e-08 -6.6293608e-08 -9.9709861e-08 6.9380659e-08 -9.9795615 0 1300897 -9.9795615 -9.9795615 6.8355018e-11 5.8810207e-10 -3.9759985e-11 -3.4327703e-10 -9.9795615 0 Loop time of 6.73706 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 = -9.97943667903 -9.9795614569 -9.9795614569 Force two-norm initial, final = 0.0455587 2.48973e-12 Force max component initial, final = 0.0442021 1.54547e-12 Final line search alpha, max atom move = 1 1.54547e-12 Iterations, force evaluations = 885 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5286 | 6.5286 | 6.5286 | 0.0 | 96.91 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.20 Comm | 0.047922 | 0.047922 | 0.047922 | 0.0 | 0.71 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.02 Other | | 0.1456 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1300897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300897 -9.9777396 -9.9777396 3.7614183 -1.1905945 0.95048417 11.524365 -9.9777396 0 1300900 -9.9777442 -9.9777442 2.8305565 1.6361197 1.2059514 5.6495983 -9.9777442 0 1301000 -9.9777993 -9.9777993 0.011244162 -0.0022516279 0.012522542 0.023461571 -9.9777993 0 1301100 -9.9777994 -9.9777994 0.0037435767 0.0018464848 -0.0002772586 0.009661504 -9.9777994 0 1301200 -9.9777994 -9.9777994 0.00059044609 0.0018748856 -0.00048234927 0.0003788019 -9.9777994 0 1301300 -9.9777994 -9.9777994 0.00033778348 0.00056068177 0.00039736997 5.5298714e-05 -9.9777994 0 1301301 -9.9777994 -9.9777994 -0.00031292854 0.001132664 -0.0016014548 -0.00046999485 -9.9777994 0 Loop time of 3.12092 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9777396056 -9.97779939589 -9.97779939589 Force two-norm initial, final = 0.0311814 5.32132e-06 Force max component initial, final = 0.030284 4.20896e-06 Final line search alpha, max atom move = 1 4.20896e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0229 | 3.0229 | 3.0229 | 0.0 | 96.86 Neigh | 0.007992 | 0.007992 | 0.007992 | 0.0 | 0.26 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.02 Other | | 0.06723 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1301301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301301 -9.9768043 -9.9768043 2.0039495 -0.88737017 0.56447062 6.3347479 -9.9768043 0 1301400 -9.9768226 -9.9768226 -0.023610904 -0.02009153 -0.076461025 0.025719844 -9.9768226 0 1301500 -9.9768227 -9.9768227 0.0084119424 0.00042951551 0.0091081957 0.015698116 -9.9768227 0 1301600 -9.9768227 -9.9768227 0.0013755766 -0.0051105687 0.0020447303 0.0071925681 -9.9768227 0 1301700 -9.9768227 -9.9768227 0.00052179831 0.00014971145 0.0018360246 -0.00042034111 -9.9768227 0 1301800 -9.9768227 -9.9768227 1.0424671e-05 -0.0002921957 0.00014858011 0.0001748896 -9.9768227 0 1301900 -9.9768227 -9.9768227 -7.7553308e-05 -5.5359986e-05 8.3463732e-05 -0.00026076367 -9.9768227 0 1302000 -9.9768227 -9.9768227 9.2066679e-05 9.2895964e-05 -3.5003558e-05 0.00021830763 -9.9768227 0 1302020 -9.9768227 -9.9768227 1.0580644e-05 6.5841356e-06 1.4753233e-05 1.0404564e-05 -9.9768227 0 Loop time of 5.47315 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9768042899 -9.97682272995 -9.97682272995 Force two-norm initial, final = 0.0172238 6.40221e-08 Force max component initial, final = 0.0166493 3.87782e-08 Final line search alpha, max atom move = 0.5 1.93891e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3088 | 5.3088 | 5.3088 | 0.0 | 97.00 Neigh | 0.0068345 | 0.0068345 | 0.0068345 | 0.0 | 0.12 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 0.70 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.1183 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1302020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302020 -9.9766207 -9.9766207 0.45447266 -0.072969161 0.1108491 1.325538 -9.9766207 0 1302100 -9.9766215 -9.9766215 0.008929188 -0.02680297 0.041784398 0.011806135 -9.9766215 0 1302200 -9.9766215 -9.9766215 -0.0070854597 -0.011464233 -0.0043740285 -0.0054181173 -9.9766215 0 1302300 -9.9766215 -9.9766215 -0.0004308102 -0.00070525714 -0.00057134918 -1.5824302e-05 -9.9766215 0 1302375 -9.9766215 -9.9766215 -9.9436065e-09 1.2440213e-07 -1.951516e-07 4.0918654e-08 -9.9766215 0 Loop time of 2.71577 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 = -9.97662066983 -9.97662150688 -9.97662150688 Force two-norm initial, final = 0.00357505 9.62277e-09 Force max component initial, final = 0.00348415 2.29465e-09 Final line search alpha, max atom move = 0.5 1.14732e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6374 | 2.6374 | 2.6374 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019117 | 0.019117 | 0.019117 | 0.0 | 0.70 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.02 Other | | 0.05879 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1302375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302375 -9.9771876 -9.9771876 -1.1820838 0.3247011 -0.29030038 -3.580652 -9.9771876 0 1302400 -9.9771932 -9.9771932 -0.070425505 -0.84086944 0.17024414 0.45934878 -9.9771932 0 1302500 -9.9771937 -9.9771937 0.0091401536 0.021777713 -0.00055129679 0.006194044 -9.9771937 0 1302600 -9.9771937 -9.9771937 -0.0013291162 -0.0072882913 0.0035016177 -0.00020067512 -9.9771937 0 1302700 -9.9771937 -9.9771937 -0.0012978499 0.0046324997 -0.0062395514 -0.0022864979 -9.9771937 0 1302800 -9.9771937 -9.9771937 -0.0087264533 -0.011364764 -0.0091019463 -0.0057126497 -9.9771937 0 1302900 -9.9771937 -9.9771937 -0.0010167162 -0.0031401208 -0.0026838849 0.0027738572 -9.9771937 0 1303000 -9.9771937 -9.9771937 2.9250357e-05 -8.2395662e-06 4.3216863e-06 9.166895e-05 -9.9771937 0 1303093 -9.9771937 -9.9771937 -1.4387145e-07 1.8128603e-06 -1.7992769e-06 -4.4519767e-07 -9.9771937 0 Loop time of 5.5366 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 = -9.97718764914 -9.97719371786 -9.97719371786 Force two-norm initial, final = 0.00967599 1.22093e-08 Force max component initial, final = 0.00941187 4.7649e-09 Final line search alpha, max atom move = 0.5 2.38245e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3746 | 5.3746 | 5.3746 | 0.0 | 97.07 Neigh | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.04 Comm | 0.038536 | 0.038536 | 0.038536 | 0.0 | 0.70 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.1201 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1303093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303093 -9.9785112 -9.9785112 -2.7477872 0.9320148 -0.70547317 -8.4699033 -9.9785112 0 1303100 -9.9785341 -9.9785341 -0.1530742 -0.18466102 -0.85382718 0.57926559 -9.9785341 0 1303200 -9.9785435 -9.9785435 -0.042661887 0.13328739 0.1085891 -0.36986215 -9.9785435 0 1303300 -9.9785443 -9.9785443 -0.074081735 -0.12883348 -0.054023681 -0.039388042 -9.9785443 0 1303400 -9.9785446 -9.9785446 -0.068512974 0.015098686 -0.14785763 -0.07277998 -9.9785446 0 1303500 -9.9785451 -9.9785451 8.4246641e-05 0.011260798 0.010955547 -0.021963606 -9.9785451 0 1303600 -9.9785451 -9.9785451 0.0072231711 -0.0014373702 0.012396712 0.010710171 -9.9785451 0 1303700 -9.9785451 -9.9785451 -0.0007370593 0.011109345 -0.0053040205 -0.0080165025 -9.9785451 0 1303800 -9.9785451 -9.9785451 6.6675344e-05 -0.002045799 0.00088237058 0.0013634544 -9.9785451 0 1303900 -9.9785451 -9.9785451 4.3911556e-06 1.2346582e-05 1.0389471e-05 -9.5625861e-06 -9.9785451 0 1304000 -9.9785451 -9.9785451 3.5224597e-07 -4.9671273e-07 6.7001424e-07 8.8343641e-07 -9.9785451 0 1304100 -9.9785451 -9.9785451 2.3992305e-10 1.6376214e-10 3.1871719e-10 2.3728982e-10 -9.9785451 0 1304195 -9.9785451 -9.9785451 -3.6302927e-10 -2.6597364e-10 -4.5284523e-10 -3.7026893e-10 -9.9785451 0 Loop time of 8.45362 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9785111919 -9.97854509984 -9.97854509984 Force two-norm initial, final = 0.0229214 1.69499e-12 Force max component initial, final = 0.0222623 1.19012e-12 Final line search alpha, max atom move = 1 1.19012e-12 Iterations, force evaluations = 1102 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2053 | 8.2053 | 8.2053 | 0.0 | 97.06 Neigh | 0.0063505 | 0.0063505 | 0.0063505 | 0.0 | 0.08 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.70 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.02 Other | | 0.1816 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1304195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304195 -9.9805961 -9.9805961 -4.0446006 1.549849 -0.90162877 -12.782022 -9.9805961 0 1304200 -9.9806509 -9.9806509 2.0396275 2.8499799 4.7156776 -1.4467751 -9.9806509 0 1304300 -9.9806775 -9.9806775 -0.59427627 -0.505203 -0.3861004 -0.89152543 -9.9806775 0 1304400 -9.9806781 -9.9806781 0.065566017 0.043812375 0.09501142 0.057874257 -9.9806781 0 1304500 -9.9806782 -9.9806782 -0.017460311 -0.0092501123 -0.024968877 -0.018161942 -9.9806782 0 1304600 -9.9806782 -9.9806782 -0.0023896417 -0.00023120937 -0.0028333722 -0.0041043434 -9.9806782 0 1304700 -9.9806782 -9.9806782 -0.0015449753 -0.004724941 0.0017401335 -0.0016501183 -9.9806782 0 1304800 -9.9806782 -9.9806782 -0.0015472937 -0.00080138942 -0.00077047447 -0.0030700173 -9.9806782 0 1304900 -9.9806782 -9.9806782 -4.7817623e-06 0.00021779925 -0.00023868162 6.5370801e-06 -9.9806782 0 1305000 -9.9806782 -9.9806782 0.00046833126 0.00048828304 0.00039550014 0.00052121062 -9.9806782 0 1305100 -9.9806782 -9.9806782 -3.7842984e-07 -2.3254581e-06 -4.7920957e-08 1.2380896e-06 -9.9806782 0 1305200 -9.9806782 -9.9806782 -5.5158146e-08 -8.5964105e-09 6.8038962e-08 -2.2491699e-07 -9.9806782 0 1305264 -9.9806782 -9.9806782 -1.7785677e-10 -9.1849331e-12 -5.1009166e-10 -1.429371e-11 -9.9806782 0 Loop time of 8.14075 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 = -9.98059614849 -9.98067817718 -9.98067817718 Force two-norm initial, final = 0.0346363 1.24575e-11 Force max component initial, final = 0.0335921 2.81312e-12 Final line search alpha, max atom move = 0.5 1.40656e-12 Iterations, force evaluations = 1069 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8995 | 7.8995 | 7.8995 | 0.0 | 97.04 Neigh | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 0.09 Comm | 0.056948 | 0.056948 | 0.056948 | 0.0 | 0.70 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.02 Other | | 0.1758 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1305264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305264 -9.9834511 -9.9834511 -5.4864839 1.9993565 -1.2786162 -17.180192 -9.9834511 0 1305300 -9.9835938 -9.9835938 -0.12615452 -0.17371171 -0.13918468 -0.065567178 -9.9835938 0 1305400 -9.983602 -9.983602 0.022613557 0.1338992 0.12624026 -0.19229879 -9.983602 0 1305500 -9.983602 -9.983602 0.0090423807 -0.0022291609 0.011519125 0.017837178 -9.983602 0 1305600 -9.9836021 -9.9836021 -0.001465175 -0.0031837651 -0.00025693139 -0.00095482845 -9.9836021 0 1305628 -9.9836021 -9.9836021 -1.3730406e-06 -3.7853575e-05 0.00017750048 -0.00014376603 -9.9836021 0 Loop time of 2.7993 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 = -9.98345108383 -9.98360205075 -9.98360205075 Force two-norm initial, final = 0.0465371 6.82232e-07 Force max component initial, final = 0.0451422 4.66288e-07 Final line search alpha, max atom move = 0.5 2.33144e-07 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7101 | 2.7101 | 2.7101 | 0.0 | 96.81 Neigh | 0.0084271 | 0.0084271 | 0.0084271 | 0.0 | 0.30 Comm | 0.019915 | 0.019915 | 0.019915 | 0.0 | 0.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.02 Other | | 0.06033 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 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 : 1305628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305628 -9.9870741 -9.9870741 -6.9491504 2.243645 -1.6953663 -21.39573 -9.9870741 0 1305700 -9.9873083 -9.9873083 -0.2764607 0.099813125 -0.92754637 -0.0016488647 -9.9873083 0 1305800 -9.9873105 -9.9873105 -0.020054954 -0.017018926 -0.029449229 -0.013696705 -9.9873105 0 1305900 -9.9873105 -9.9873105 -0.022150828 -0.049454505 0.0012866465 -0.018284627 -9.9873105 0 1306000 -9.9873105 -9.9873105 -0.00018264425 -5.1053814e-05 0.0016725755 -0.0021694544 -9.9873105 0 1306100 -9.9873105 -9.9873105 4.1864178e-05 -1.3967763e-05 -0.0002973595 0.0004369198 -9.9873105 0 1306200 -9.9873105 -9.9873105 -0.00013540992 -9.9639624e-05 -0.00016208995 -0.00014450018 -9.9873105 0 1306300 -9.9873105 -9.9873105 6.653036e-07 2.2265316e-05 2.771735e-06 -2.304114e-05 -9.9873105 0 1306332 -9.9873105 -9.9873105 -6.1613218e-07 6.0569439e-08 2.333364e-07 -2.1423024e-06 -9.9873105 0 Loop time of 5.30885 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98707414546 -9.9873105331 -9.9873105331 Force two-norm initial, final = 0.0578939 7.95718e-09 Force max component initial, final = 0.0562045 5.62769e-09 Final line search alpha, max atom move = 0.5 2.81385e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1369 | 5.1369 | 5.1369 | 0.0 | 96.76 Neigh | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.34 Comm | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1145 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 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 : 1306332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306332 -9.9914357 -9.9914357 -8.2174355 2.4911406 -2.0781425 -25.065305 -9.9914357 0 1306400 -9.991759 -9.991759 0.85125785 2.3062289 0.18738336 0.060161339 -9.991759 0 1306500 -9.991768 -9.991768 0.007868698 0.014026798 0.016353412 -0.0067741155 -9.991768 0 1306600 -9.9917682 -9.9917682 -0.0031807982 -0.027395033 0.049478509 -0.031625871 -9.9917682 0 1306700 -9.9917682 -9.9917682 0.017282524 0.022427434 0.0033639901 0.026056149 -9.9917682 0 1306800 -9.9917682 -9.9917682 0.0030116869 0.0077520995 -0.0037595631 0.0050425243 -9.9917682 0 1306900 -9.9917682 -9.9917682 0.00071010656 -0.00020223253 0.0010331402 0.001299412 -9.9917682 0 1307000 -9.9917682 -9.9917682 3.4824677e-05 -9.9237437e-05 0.0001524343 5.1277165e-05 -9.9917682 0 1307038 -9.9917682 -9.9917682 -3.9847683e-07 -4.3306486e-07 -2.3446449e-07 -5.2790113e-07 -9.9917682 0 Loop time of 5.48682 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 = -9.9914357278 -9.99176820108 -9.99176820108 Force two-norm initial, final = 0.0678044 3.60763e-08 Force max component initial, final = 0.0658233 7.12735e-09 Final line search alpha, max atom move = 0.5 3.56367e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3132 | 5.3132 | 5.3132 | 0.0 | 96.84 Neigh | 0.0158 | 0.0158 | 0.0158 | 0.0 | 0.29 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.71 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.02 Other | | 0.1181 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 1307038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307038 -9.996447 -9.996447 -9.2216111 2.7132329 -2.4487044 -27.929362 -9.996447 0 1307100 -9.9968549 -9.9968549 -0.029871355 -2.3639394 2.3813332 -0.10700783 -9.9968549 0 1307200 -9.9968659 -9.9968659 0.20278997 0.25646109 0.21530954 0.13659927 -9.9968659 0 1307300 -9.996866 -9.996866 -0.081213383 0.025693751 -0.13064053 -0.13869337 -9.996866 0 1307400 -9.9968661 -9.9968661 -0.01745598 -0.024334632 -0.02308461 -0.0049486988 -9.9968661 0 1307500 -9.9968661 -9.9968661 0.0080857459 0.0091402823 0.014124965 0.00099199054 -9.9968661 0 1307600 -9.9968661 -9.9968661 -0.011508241 -0.019368779 -0.011825944 -0.0033300015 -9.9968661 0 1307700 -9.9968661 -9.9968661 0.0048798526 0.0047008012 0.0073064987 0.0026322578 -9.9968661 0 1307744 -9.9968661 -9.9968661 -1.0357994e-08 -1.4528233e-06 1.5104684e-06 -8.8719149e-08 -9.9968661 0 Loop time of 5.54487 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 = -9.99644699826 -9.99686613845 -9.99686613845 Force two-norm initial, final = 0.0755685 3.89593e-08 Force max component initial, final = 0.0733171 7.15848e-09 Final line search alpha, max atom move = 0.5 3.57924e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3557 | 5.3557 | 5.3557 | 0.0 | 96.59 Neigh | 0.029266 | 0.029266 | 0.029266 | 0.0 | 0.53 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.72 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.119 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1307744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307744 -10.001898 -10.001898 -9.7104853 2.828718 -2.6244366 -29.335737 -10.001898 0 1307800 -10.002341 -10.002341 -0.058383278 -1.1374613 1.1480936 -0.18578215 -10.002341 0 1307900 -10.002365 -10.002365 -0.06069799 -1.1757361 -0.44138729 1.4350294 -10.002365 0 1308000 -10.002373 -10.002373 0.053664769 0.050121429 -0.2810225 0.39189538 -10.002373 0 1308100 -10.002374 -10.002374 -0.028012656 -0.11268362 -0.25626993 0.28491559 -10.002374 0 1308200 -10.002375 -10.002375 -0.006966624 -0.010874774 -0.0108369 0.00081180145 -10.002375 0 1308300 -10.002375 -10.002375 -8.893269e-06 0.00031112108 2.542768e-05 -0.00036322857 -10.002375 0 1308400 -10.002375 -10.002375 7.7797121e-05 6.7340809e-05 5.9452821e-05 0.00010659773 -10.002375 0 1308450 -10.002375 -10.002375 -1.2863803e-08 2.2539388e-07 -2.8659469e-07 2.2609394e-08 -10.002375 0 Loop time of 5.50615 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 = -10.0018982577 -10.0023748975 -10.0023748975 Force two-norm initial, final = 0.0794013 8.28847e-08 Force max component initial, final = 0.0769776 1.4874e-08 Final line search alpha, max atom move = 0.5 7.43699e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3344 | 5.3344 | 5.3344 | 0.0 | 96.88 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 0.24 Comm | 0.038567 | 0.038567 | 0.038567 | 0.0 | 0.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.02 Other | | 0.1187 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1308450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308450 -10.007421 -10.007421 -9.6167454 2.640898 -2.6685123 -28.822622 -10.007421 0 1308500 -10.007866 -10.007866 -0.37197717 -0.59428861 -0.4355789 -0.08606401 -10.007866 0 1308600 -10.007886 -10.007886 -0.044922766 0.026229172 -0.050151537 -0.11084593 -10.007886 0 1308700 -10.007886 -10.007886 -0.015122992 -0.037759564 -0.016721728 0.0091123167 -10.007886 0 1308800 -10.007886 -10.007886 -0.020237379 0.014345983 -0.019940055 -0.055118065 -10.007886 0 1308900 -10.007886 -10.007886 0.00099769068 -0.0009902377 -0.0016299316 0.0056132414 -10.007886 0 1309000 -10.007886 -10.007886 -0.00038134166 0.00119114 -0.00092829888 -0.0014068661 -10.007886 0 1309100 -10.007886 -10.007886 -6.6423561e-06 -6.0907964e-06 -1.2549604e-05 -1.286668e-06 -10.007886 0 1309156 -10.007886 -10.007886 -1.4342607e-09 -4.1192863e-08 1.1605445e-07 -7.9164371e-08 -10.007886 0 Loop time of 5.39701 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 = -10.0074207845 -10.0078862308 -10.0078862308 Force two-norm initial, final = 0.078008 8.46979e-09 Force max component initial, final = 0.0755988 2.45967e-09 Final line search alpha, max atom move = 0.5 1.22984e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2119 | 5.2119 | 5.2119 | 0.0 | 96.57 Neigh | 0.028947 | 0.028947 | 0.028947 | 0.0 | 0.54 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.73 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1159 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1309156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309156 -10.01238 -10.01238 -8.6489041 2.0622932 -2.6597711 -25.349234 -10.01238 0 1309200 -10.012721 -10.012721 0.037710119 0.59539919 -2.0299946 1.5477257 -10.012721 0 1309300 -10.012739 -10.012739 -0.039923207 -0.087759015 -0.03655195 0.0045413455 -10.012739 0 1309400 -10.012739 -10.012739 -0.0048274518 -0.0018240543 -0.010003994 -0.0026543074 -10.012739 0 1309500 -10.012739 -10.012739 -0.0011760126 0.00073519458 -0.0013924873 -0.0028707452 -10.012739 0 1309525 -10.012739 -10.012739 9.3773522e-05 0.00012458154 0.00027759485 -0.00012085582 -10.012739 0 Loop time of 2.87901 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.012380386 -10.0127394535 -10.0127394535 Force two-norm initial, final = 0.0686211 9.49983e-07 Force max component initial, final = 0.0664614 7.27609e-07 Final line search alpha, max atom move = 0.5 3.63804e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7631 | 2.7631 | 2.7631 | 0.0 | 95.98 Neigh | 0.032241 | 0.032241 | 0.032241 | 0.0 | 1.12 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.02 Other | | 0.06125 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309525 -10.015902 -10.015902 -6.026771 1.389626 -1.9208676 -17.549071 -10.015902 0 1309600 -10.01607 -10.01607 -0.12697756 -0.06740214 0.2559783 -0.56950886 -10.01607 0 1309700 -10.016072 -10.016072 0.0443927 0.22197058 -0.13270956 0.043917088 -10.016072 0 1309800 -10.016073 -10.016073 -0.034952278 -0.11144947 -0.007774396 0.014367031 -10.016073 0 1309900 -10.016073 -10.016073 -0.0036138063 0.0040098224 -0.010152744 -0.0046984969 -10.016073 0 1310000 -10.016073 -10.016073 -0.00025625051 0.0001626984 3.2809083e-05 -0.00096425901 -10.016073 0 1310100 -10.016073 -10.016073 -0.0006507941 -0.0011226762 0.00013857236 -0.00096827847 -10.016073 0 1310152 -10.016073 -10.016073 -3.6545718e-05 -1.0084489e-05 -3.2746883e-05 -6.6805784e-05 -10.016073 0 Loop time of 4.93438 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0159019698 -10.016072691 -10.016072691 Force two-norm initial, final = 0.0475301 2.47644e-07 Force max component initial, final = 0.0459947 1.75103e-07 Final line search alpha, max atom move = 1 1.75103e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7722 | 4.7722 | 4.7722 | 0.0 | 96.71 Neigh | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.40 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.71 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.1064 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1310152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310152 -10.017089 -10.017089 -1.9021808 0.76112113 -0.74980745 -5.717856 -10.017089 0 1310200 -10.017105 -10.017105 -0.3570097 -0.48288743 -0.78767978 0.19953811 -10.017105 0 1310300 -10.017106 -10.017106 0.13706647 0.36629916 0.10975802 -0.064857776 -10.017106 0 1310400 -10.017106 -10.017106 -0.047394513 -0.06355446 -0.11064164 0.032012564 -10.017106 0 1310500 -10.017106 -10.017106 0.035822497 0.025354091 0.073398882 0.0087145187 -10.017106 0 1310600 -10.017106 -10.017106 0.00085808247 -0.014374953 0.013396456 0.0035527439 -10.017106 0 1310700 -10.017106 -10.017106 -0.00090043817 -6.1626327e-05 -0.0013845464 -0.0012551418 -10.017106 0 1310800 -10.017106 -10.017106 6.8801856e-05 5.6811179e-05 3.5908699e-05 0.00011368569 -10.017106 0 1310863 -10.017106 -10.017106 -3.1664418e-08 5.2537083e-06 -4.4555006e-06 -8.9320093e-07 -10.017106 0 Loop time of 5.45148 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 = -10.0170892755 -10.0171063122 -10.0171063122 Force two-norm initial, final = 0.015593 2.0264e-08 Force max component initial, final = 0.0149826 1.37648e-08 Final line search alpha, max atom move = 0.5 6.88238e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2929 | 5.2929 | 5.2929 | 0.0 | 97.09 Neigh | 0.004307 | 0.004307 | 0.004307 | 0.0 | 0.08 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 0.69 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1156 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 1310863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310863 -10.015499 -10.015499 3.0632724 -0.24100751 0.54222564 8.8885991 -10.015499 0 1310900 -10.015536 -10.015536 -0.12190395 -0.19812815 0.00077314755 -0.16835683 -10.015536 0 1311000 -10.015538 -10.015538 -0.10303289 -0.11842034 -0.13702226 -0.053656087 -10.015538 0 1311100 -10.015538 -10.015538 -0.024061446 -0.011337476 -0.0051679676 -0.055678895 -10.015538 0 1311200 -10.015538 -10.015538 0.0063108694 0.029061153 0.02828832 -0.038416866 -10.015538 0 1311300 -10.015538 -10.015538 -0.0015421655 -0.017851921 0.0069844484 0.006240976 -10.015538 0 1311400 -10.015538 -10.015538 0.00012320166 -0.00013856907 0.0010371515 -0.0005289775 -10.015538 0 1311500 -10.015538 -10.015538 -2.2570169e-05 -4.7873967e-05 -4.4299079e-05 2.446254e-05 -10.015538 0 1311518 -10.015538 -10.015538 -5.5918349e-05 -0.00011227039 4.6384844e-05 -0.0001018695 -10.015538 0 Loop time of 5.09312 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 = -10.0154987531 -10.0155382022 -10.0155382022 Force two-norm initial, final = 0.0238981 4.19387e-07 Force max component initial, final = 0.0232893 2.94209e-07 Final line search alpha, max atom move = 1 2.94209e-07 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9342 | 4.9342 | 4.9342 | 0.0 | 96.88 Neigh | 0.013067 | 0.013067 | 0.013067 | 0.0 | 0.26 Comm | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.70 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.1091 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 1311518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311518 -10.011531 -10.011531 7.5604625 -1.1352106 1.8363344 21.980264 -10.011531 0 1311600 -10.011759 -10.011759 -0.73350458 -0.74958633 -0.90465285 -0.54627455 -10.011759 0 1311700 -10.011762 -10.011762 -0.29791677 -0.32046551 -0.31742947 -0.25585534 -10.011762 0 1311800 -10.011763 -10.011763 0.00054135921 0.043280257 -0.2257693 0.18411312 -10.011763 0 1311900 -10.011764 -10.011764 -0.051403603 0.011016291 0.037624428 -0.20285153 -10.011764 0 1312000 -10.011764 -10.011764 -0.0031536668 -0.011360278 -0.003644849 0.005544127 -10.011764 0 1312085 -10.011764 -10.011764 0.0011479279 0.0011469593 0.0030768855 -0.0007800612 -10.011764 0 Loop time of 4.45069 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 = -10.0115309184 -10.0117642775 -10.0117642775 Force two-norm initial, final = 0.059293 8.96837e-06 Force max component initial, final = 0.0575974 8.06442e-06 Final line search alpha, max atom move = 1 8.06442e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3115 | 4.3115 | 4.3115 | 0.0 | 96.87 Neigh | 0.01179 | 0.01179 | 0.01179 | 0.0 | 0.26 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.02 Other | | 0.09533 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1312085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312085 -10.006159 -10.006159 10.488365 -2.2677653 2.596684 31.136178 -10.006159 0 1312100 -10.006535 -10.006535 -0.53066964 -4.5289654 9.8334662 -6.8965097 -10.006535 0 1312200 -10.006607 -10.006607 -0.57971867 -0.67061289 -0.73747517 -0.33106796 -10.006607 0 1312300 -10.006608 -10.006608 0.010683699 -0.016366638 0.044451313 0.0039664226 -10.006608 0 1312400 -10.006608 -10.006608 0.038537748 0.050752314 -0.00041656634 0.065277497 -10.006608 0 1312500 -10.006608 -10.006608 0.023957168 0.027060398 0.041776756 0.0030343503 -10.006608 0 1312600 -10.006608 -10.006608 -0.00048687025 -0.0028848443 -0.0019495579 0.0033737915 -10.006608 0 1312700 -10.006608 -10.006608 0.0023736341 0.0049145809 0.0018798863 0.00032643519 -10.006608 0 1312800 -10.006608 -10.006608 -5.5638545e-06 -0.00014478032 9.1309358e-05 3.6779402e-05 -10.006608 0 1312837 -10.006608 -10.006608 -0.0017630915 -0.0018984588 -0.00269935 -0.00069146576 -10.006608 0 Loop time of 5.8894 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0061589156 -10.0066078722 -10.0066078722 Force two-norm initial, final = 0.0840894 8.85851e-06 Force max component initial, final = 0.0816111 7.07743e-06 Final line search alpha, max atom move = 1 7.07743e-06 Iterations, force evaluations = 752 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7038 | 5.7038 | 5.7038 | 0.0 | 96.85 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.28 Comm | 0.041484 | 0.041484 | 0.041484 | 0.0 | 0.70 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.02 Other | | 0.1266 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1312837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312837 -10.000353 -10.000353 11.727226 -3.0409972 2.9280998 35.294574 -10.000353 0 1312900 -10.000906 -10.000906 -1.3887671 -2.0680961 -1.1116505 -0.98655461 -10.000906 0 1313000 -10.000913 -10.000913 0.11319575 0.24389079 0.12574285 -0.030046407 -10.000913 0 1313100 -10.000913 -10.000913 -0.011141207 -0.012685119 -0.0045602209 -0.016178281 -10.000913 0 1313197 -10.000913 -10.000913 -0.00041241275 -0.00064380468 -6.9134133e-06 -0.00058652016 -10.000913 0 Loop time of 2.79041 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0003534823 -10.0009129013 -10.0009129013 Force two-norm initial, final = 0.0954136 2.71186e-06 Force max component initial, final = 0.0925452 1.68905e-06 Final line search alpha, max atom move = 1 1.68905e-06 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6957 | 2.6957 | 2.6957 | 0.0 | 96.61 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 0.50 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 0.73 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Other | | 0.06012 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 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 : 1313197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313197 -9.9947438 -9.9947438 12.024223 -2.9258572 2.8408011 36.157726 -9.9947438 0 1313200 -9.99479 -9.99479 9.1588048 5.541732 3.8192403 18.115442 -9.99479 0 1313300 -9.995305 -9.995305 0.10906583 -0.063697588 0.21449141 0.17640368 -9.995305 0 1313400 -9.9953064 -9.9953064 0.0062389417 0.054531021 0.0080762498 -0.043890445 -9.9953064 0 1313500 -9.9953065 -9.9953065 -0.00097044213 0.0026285939 -0.0034960974 -0.002043823 -9.9953065 0 1313552 -9.9953065 -9.9953065 -1.1994942e-07 2.6105705e-06 -1.6390256e-06 -1.3313932e-06 -9.9953065 0 Loop time of 2.71522 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 = -9.99474382248 -9.99530645471 -9.99530645471 Force two-norm initial, final = 0.0975955 1.58567e-07 Force max component initial, final = 0.0948481 3.87101e-08 Final line search alpha, max atom move = 0.5 1.93551e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6111 | 2.6111 | 2.6111 | 0.0 | 96.17 Neigh | 0.025073 | 0.025073 | 0.025073 | 0.0 | 0.92 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 0.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.02 Other | | 0.05817 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 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 : 1313552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313552 -9.9896859 -9.9896859 10.875179 -3.2448585 2.6508565 33.219539 -9.9896859 0 1313600 -9.9901477 -9.9901477 0.22826536 0.30715868 0.10979542 0.26784196 -9.9901477 0 1313700 -9.9901653 -9.9901653 -0.042130272 0.011883667 0.038588941 -0.17686342 -9.9901653 0 1313800 -9.9901661 -9.9901661 -0.00026386331 0.006420016 -0.011312958 0.004101352 -9.9901661 0 1313900 -9.9901661 -9.9901661 0.0051048377 -1.242073e-05 -0.0032145124 0.018541446 -9.9901661 0 1314000 -9.9901661 -9.9901661 -0.0017684921 -0.0021955475 0.0013519858 -0.0044619147 -9.9901661 0 1314100 -9.9901661 -9.9901661 0.00047721167 0.0022587001 -0.0015893048 0.00076223977 -9.9901661 0 1314200 -9.9901661 -9.9901661 0.00046386733 0.00028426097 0.00079202304 0.00031531797 -9.9901661 0 1314252 -9.9901661 -9.9901661 -3.2038987e-06 -0.00014768204 4.9459716e-05 8.8610631e-05 -9.9901661 0 Loop time of 5.38846 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98968587976 -9.99016610987 -9.99016610987 Force two-norm initial, final = 0.0898386 7.37209e-07 Force max component initial, final = 0.0871792 3.87762e-07 Final line search alpha, max atom move = 1 3.87762e-07 Iterations, force evaluations = 700 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2044 | 5.2044 | 5.2044 | 0.0 | 96.58 Neigh | 0.028167 | 0.028167 | 0.028167 | 0.0 | 0.52 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.116 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1314252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314252 -9.9853252 -9.9853252 9.5704714 -3.0448118 2.3255798 29.430646 -9.9853252 0 1314300 -9.9856875 -9.9856875 1.24371 0.35997765 2.6443669 0.72678543 -9.9856875 0 1314400 -9.9856987 -9.9856987 0.0094338451 0.012846654 0.019321818 -0.0038669363 -9.9856987 0 1314500 -9.9856988 -9.9856988 0.0041736397 0.0075453902 0.025796581 -0.020821052 -9.9856988 0 1314600 -9.9856988 -9.9856988 -0.0050291705 -0.0011136201 -0.0006779598 -0.013295931 -9.9856988 0 1314700 -9.9856988 -9.9856988 0.00093389447 -0.0015962598 0.0039251425 0.00047280075 -9.9856988 0 1314800 -9.9856988 -9.9856988 -7.5356827e-05 -0.0002001699 9.0422251e-05 -0.00011632284 -9.9856988 0 1314900 -9.9856988 -9.9856988 -0.00013061559 -0.00021566199 -0.00010686721 -6.931755e-05 -9.9856988 0 1315000 -9.9856988 -9.9856988 -2.2776106e-05 -1.695574e-05 -3.0348197e-05 -2.102438e-05 -9.9856988 0 1315078 -9.9856988 -9.9856988 3.027543e-05 9.4248652e-05 -2.9678014e-05 2.6255652e-05 -9.9856988 0 Loop time of 6.36558 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98532520797 -9.98569877838 -9.98569877838 Force two-norm initial, final = 0.079602 2.69987e-07 Force max component initial, final = 0.077268 2.47553e-07 Final line search alpha, max atom move = 1 2.47553e-07 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1733 | 6.1733 | 6.1733 | 0.0 | 96.98 Neigh | 0.009124 | 0.009124 | 0.009124 | 0.0 | 0.14 Comm | 0.044558 | 0.044558 | 0.044558 | 0.0 | 0.70 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.02 Other | | 0.1374 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1315078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315078 -9.9817293 -9.9817293 7.844916 -2.6233139 1.8783739 24.279688 -9.9817293 0 1315100 -9.9819641 -9.9819641 -3.85041 -0.63542748 -8.8313488 -2.0844537 -9.9819641 0 1315200 -9.9819888 -9.9819888 0.024323037 0.052254016 -0.034740088 0.055455183 -9.9819888 0 1315300 -9.981989 -9.981989 -0.0022972575 0.0023708043 -0.010293899 0.0010313223 -9.981989 0 1315400 -9.981989 -9.981989 -0.012268967 -0.018452897 -0.0078792562 -0.010474748 -9.981989 0 1315500 -9.981989 -9.981989 -0.004452913 -8.6065542e-05 -0.0066638573 -0.0066088163 -9.981989 0 1315600 -9.981989 -9.981989 -0.0057892675 -0.011609151 0.00033962586 -0.0060982776 -9.981989 0 1315700 -9.981989 -9.981989 -0.00072748538 0.0020954113 -0.0023026347 -0.0019752327 -9.981989 0 1315800 -9.981989 -9.981989 8.3303704e-05 0.00039836719 0.00074816684 -0.00089662292 -9.981989 0 1315823 -9.981989 -9.981989 0.00065087586 0.0011074942 0.00083429936 1.0834002e-05 -9.981989 0 Loop time of 5.73554 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 = -9.98172931311 -9.98198898724 -9.98198898724 Force two-norm initial, final = 0.0657213 4.2456e-06 Force max component initial, final = 0.0637687 2.90981e-06 Final line search alpha, max atom move = 1 2.90981e-06 Iterations, force evaluations = 745 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5498 | 5.5498 | 5.5498 | 0.0 | 96.76 Neigh | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.37 Comm | 0.040789 | 0.040789 | 0.040789 | 0.0 | 0.71 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.02 Other | | 0.1226 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315823 -9.978901 -9.978901 6.2122784 -2.1027297 1.4627276 19.276837 -9.978901 0 1315900 -9.9790646 -9.9790646 -0.047521439 -0.078398074 -0.052057144 -0.012109099 -9.9790646 0 1316000 -9.9790651 -9.9790651 -0.0040614301 -0.0040126853 -0.0050017537 -0.0031698514 -9.9790651 0 1316100 -9.9790651 -9.9790651 -2.3617439e-05 -0.00010926733 0.00033702159 -0.00029860658 -9.9790651 0 1316112 -9.9790651 -9.9790651 -0.00044669951 -0.00049052134 -0.00054812307 -0.00030145411 -9.9790651 0 Loop time of 2.25413 on 1 procs for 289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97890104032 -9.97906509326 -9.97906509326 Force two-norm initial, final = 0.0521672 2.13997e-06 Force max component initial, final = 0.0506452 1.4404e-06 Final line search alpha, max atom move = 1 1.4404e-06 Iterations, force evaluations = 289 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1776 | 2.1776 | 2.1776 | 0.0 | 96.60 Neigh | 0.011742 | 0.011742 | 0.011742 | 0.0 | 0.52 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 0.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Other | | 0.04825 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1316112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316112 -9.9768426 -9.9768426 4.5725168 -1.5446611 1.0794252 14.182786 -9.9768426 0 1316200 -9.9769306 -9.9769306 -0.12202424 0.15369401 -0.30769342 -0.2120733 -9.9769306 0 1316300 -9.9769313 -9.9769313 0.027013723 0.0069108678 0.054053917 0.020076385 -9.9769313 0 1316400 -9.9769314 -9.9769314 0.010416425 0.02266109 -0.020951925 0.029540109 -9.9769314 0 1316500 -9.9769314 -9.9769314 0.001883241 0.0022302934 0.0021075313 0.0013118984 -9.9769314 0 1316600 -9.9769314 -9.9769314 0.0072684831 0.01238385 -0.0063924826 0.015814082 -9.9769314 0 1316700 -9.9769314 -9.9769314 0.0033088739 0.0057856098 0.0014988806 0.0026421314 -9.9769314 0 1316800 -9.9769314 -9.9769314 0.00055907804 0.00046568719 0.00080699327 0.00040455366 -9.9769314 0 1316900 -9.9769314 -9.9769314 5.1099994e-05 -1.5625253e-05 0.00026615424 -9.7229001e-05 -9.9769314 0 1317000 -9.9769314 -9.9769314 1.9475546e-05 -4.4967865e-05 0.00010060396 2.7905416e-06 -9.9769314 0 1317100 -9.9769314 -9.9769314 5.121862e-05 2.7250258e-07 0.00011765578 3.5727576e-05 -9.9769314 0 1317174 -9.9769314 -9.9769314 4.8823568e-09 -2.0788957e-06 5.0293391e-09 2.0885135e-06 -9.9769314 0 Loop time of 8.11376 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 = -9.97684257738 -9.97693138424 -9.97693138424 Force two-norm initial, final = 0.0383678 8.71301e-09 Force max component initial, final = 0.0372714 5.48846e-09 Final line search alpha, max atom move = 0.5 2.74423e-09 Iterations, force evaluations = 1062 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8725 | 7.8725 | 7.8725 | 0.0 | 97.03 Neigh | 0.0083907 | 0.0083907 | 0.0083907 | 0.0 | 0.10 Comm | 0.056625 | 0.056625 | 0.056625 | 0.0 | 0.70 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.1748 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1317174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317174 -9.9755427 -9.9755427 2.8044993 -1.0826659 0.64185893 8.854305 -9.9755427 0 1317200 -9.9755742 -9.9755742 -0.075318874 -0.30092606 -0.31512818 0.39009763 -9.9755742 0 1317300 -9.9755768 -9.9755768 -0.0094651798 -0.14678395 -0.12980214 0.24819055 -9.9755768 0 1317400 -9.9755777 -9.9755777 0.045565221 0.02898987 0.14018802 -0.032482228 -9.9755777 0 1317500 -9.975578 -9.975578 -0.045765365 -0.11165028 -0.023925714 -0.0017201031 -9.975578 0 1317600 -9.9755782 -9.9755782 0.0099907505 0.011989015 0.021538385 -0.0035551493 -9.9755782 0 1317700 -9.9755782 -9.9755782 0.0023243062 0.006268389 0.00012430471 0.00058022486 -9.9755782 0 1317800 -9.9755782 -9.9755782 0.0001360782 4.1131981e-05 4.5764734e-05 0.0003213379 -9.9755782 0 1317815 -9.9755782 -9.9755782 -0.00010056113 2.8603499e-05 -9.3592071e-05 -0.00023669483 -9.9755782 0 Loop time of 4.98006 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97554265138 -9.97557824699 -9.97557824699 Force two-norm initial, final = 0.0239908 6.83285e-07 Force max component initial, final = 0.0232731 6.22138e-07 Final line search alpha, max atom move = 1 6.22138e-07 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8259 | 4.8259 | 4.8259 | 0.0 | 96.91 Neigh | 0.010984 | 0.010984 | 0.010984 | 0.0 | 0.22 Comm | 0.035005 | 0.035005 | 0.035005 | 0.0 | 0.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1072 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1317815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317815 -9.9749944 -9.9749944 1.3035585 -0.2777726 0.35505844 3.8333897 -9.9749944 0 1317900 -9.9750011 -9.9750011 -0.019938613 -0.070015949 0.018342789 -0.0081426809 -9.9750011 0 1318000 -9.9750011 -9.9750011 -0.00402717 0.0023916088 -0.016142173 0.0016690546 -9.9750011 0 1318100 -9.9750011 -9.9750011 -0.001374584 0.00096584478 -0.00064427893 -0.0044453177 -9.9750011 0 1318200 -9.9750011 -9.9750011 -0.00033041212 0.00018693111 0.00015016015 -0.0013283276 -9.9750011 0 1318300 -9.9750011 -9.9750011 -3.0751444e-05 4.7137306e-06 -6.662483e-05 -3.0343231e-05 -9.9750011 0 1318400 -9.9750011 -9.9750011 -4.4704465e-05 -6.1179055e-05 -8.3158977e-06 -6.4618444e-05 -9.9750011 0 1318500 -9.9750011 -9.9750011 -6.1921543e-05 7.321727e-06 -4.002126e-05 -0.0001530651 -9.9750011 0 1318521 -9.9750011 -9.9750011 -2.0282181e-08 -1.8402364e-06 1.481107e-06 2.9828294e-07 -9.9750011 0 Loop time of 5.42024 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 = -9.97499438934 -9.97500110866 -9.97500110866 Force two-norm initial, final = 0.0103524 5.1813e-08 Force max component initial, final = 0.0100771 1.00791e-08 Final line search alpha, max atom move = 0.5 5.03955e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.259 | 5.259 | 5.259 | 0.0 | 97.03 Neigh | 0.003974 | 0.003974 | 0.003974 | 0.0 | 0.07 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.70 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.02 Other | | 0.118 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 1318521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318521 -9.9751876 -9.9751876 -0.30948996 0.27610579 -0.083566972 -1.1210087 -9.9751876 0 1318600 -9.9751882 -9.9751882 0.024968687 0.046560441 0.091332953 -0.062987334 -9.9751882 0 1318700 -9.9751882 -9.9751882 0.011971004 0.010690294 0.0052176674 0.02000505 -9.9751882 0 1318800 -9.9751882 -9.9751882 0.0014525687 0.0014643516 0.0020933394 0.00080001503 -9.9751882 0 1318879 -9.9751882 -9.9751882 7.2197657e-07 7.6731409e-06 1.4721093e-05 -2.0228305e-05 -9.9751882 0 Loop time of 2.80119 on 1 procs for 358 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 = -9.97518756476 -9.9751881724 -9.9751881724 Force two-norm initial, final = 0.00310508 3.52749e-07 Force max component initial, final = 0.00294704 8.49419e-08 Final line search alpha, max atom move = 0.5 4.2471e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7207 | 2.7207 | 2.7207 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 0.69 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.02 Other | | 0.06055 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1318879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318879 -9.9761262 -9.9761262 -2.0130995 0.56102768 -0.4740398 -6.1262864 -9.9761262 0 1318900 -9.976142 -9.976142 -0.35678742 -0.55240359 -0.35034584 -0.16761283 -9.976142 0 1319000 -9.9761434 -9.9761434 -0.33751911 -0.3357884 -0.42876878 -0.24800014 -9.9761434 0 1319100 -9.9761436 -9.9761436 0.04462155 0.046223876 0.072017925 0.01562285 -9.9761436 0 1319200 -9.9761436 -9.9761436 -0.0092721314 -0.01154593 -0.017722516 0.0014520509 -9.9761436 0 1319300 -9.9761436 -9.9761436 -0.0077933765 0.0038378771 -0.021038688 -0.0061793189 -9.9761436 0 1319400 -9.9761436 -9.9761436 -0.00012696227 -0.00029323654 -0.00016729351 7.9643226e-05 -9.9761436 0 1319500 -9.9761436 -9.9761436 -8.9490641e-06 -1.7250422e-05 9.5034964e-06 -1.9100267e-05 -9.9761436 0 1319561 -9.9761436 -9.9761436 4.8180709e-07 5.1668131e-07 1.2639482e-06 -3.3520821e-07 -9.9761436 0 Loop time of 5.26177 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97612623918 -9.97614361478 -9.97614361478 Force two-norm initial, final = 0.0165388 3.74415e-09 Force max component initial, final = 0.0161053 3.32249e-09 Final line search alpha, max atom move = 1 3.32249e-09 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1085 | 5.1085 | 5.1085 | 0.0 | 97.09 Neigh | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.04 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 0.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1135 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1319561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319561 -9.9778181 -9.9778181 -3.4215021 1.179336 -0.78192483 -10.661917 -9.9778181 0 1319600 -9.9778708 -9.9778708 -0.48864717 -1.547477 -0.58737955 0.66891502 -9.9778708 0 1319700 -9.9778727 -9.9778727 0.064776638 0.17437919 -0.080781936 0.10073266 -9.9778727 0 1319800 -9.9778729 -9.9778729 0.004562913 -0.19405257 0.016262949 0.19147836 -9.9778729 0 1319900 -9.9778732 -9.9778732 -0.059983199 -0.11176505 -0.020083439 -0.048101113 -9.9778732 0 1320000 -9.9778734 -9.9778734 -0.0010694243 -9.2258255e-05 -0.00035420309 -0.0027618115 -9.9778734 0 1320100 -9.9778734 -9.9778734 -0.00014276012 -0.00034788323 5.4363607e-05 -0.00013476074 -9.9778734 0 1320200 -9.9778734 -9.9778734 -3.7838005e-06 -3.789505e-06 -1.024988e-05 2.6879831e-06 -9.9778734 0 1320267 -9.9778734 -9.9778734 -5.4141542e-10 1.7082808e-08 -2.6153542e-09 -1.60917e-08 -9.9778734 0 Loop time of 5.39218 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 = -9.97781808747 -9.97787339884 -9.97787339884 Force two-norm initial, final = 0.0288514 1.1901e-09 Force max component initial, final = 0.0280264 2.60953e-10 Final line search alpha, max atom move = 0.5 1.30476e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2306 | 5.2306 | 5.2306 | 0.0 | 97.00 Neigh | 0.0056217 | 0.0056217 | 0.0056217 | 0.0 | 0.10 Comm | 0.037864 | 0.037864 | 0.037864 | 0.0 | 0.70 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.1171 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1320267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320267 -9.9802709 -9.9802709 -4.7561709 1.7299874 -0.97555136 -15.022949 -9.9802709 0 1320300 -9.9803779 -9.9803779 -0.021918995 0.092221596 0.069247046 -0.22722563 -9.9803779 0 1320400 -9.9803834 -9.9803834 0.18105386 0.16453608 -0.25198537 0.63061087 -9.9803834 0 1320500 -9.9803841 -9.9803841 0.14746164 0.20848686 0.34609131 -0.11219326 -9.9803841 0 1320600 -9.9803845 -9.9803845 0.019825149 0.0089615409 -0.076427183 0.12694109 -9.9803845 0 1320700 -9.9803847 -9.9803847 0.0027986816 -0.0048858586 0.0071407426 0.0061411607 -9.9803847 0 1320739 -9.9803847 -9.9803847 -0.00016660005 -0.00024583545 -0.00056983161 0.00031586691 -9.9803847 0 Loop time of 3.68584 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98027088186 -9.98038470858 -9.98038470858 Force two-norm initial, final = 0.0406643 2.16288e-06 Force max component initial, final = 0.0394838 1.49735e-06 Final line search alpha, max atom move = 1 1.49735e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5724 | 3.5724 | 3.5724 | 0.0 | 96.92 Neigh | 0.0083003 | 0.0083003 | 0.0083003 | 0.0 | 0.23 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 0.70 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.01 Other | | 0.07881 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1320739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320739 -9.9834924 -9.9834924 -6.1999343 2.0711148 -1.3487855 -19.322132 -9.9834924 0 1320800 -9.9836778 -9.9836778 0.55584374 -0.43992462 0.51057095 1.5968849 -9.9836778 0 1320900 -9.9836837 -9.9836837 0.1297757 0.1579891 0.3866619 -0.15532389 -9.9836837 0 1321000 -9.9836842 -9.9836842 0.16249691 0.16834386 0.10236256 0.21678432 -9.9836842 0 1321100 -9.9836844 -9.9836844 -0.067310194 -0.037737635 -0.038298773 -0.12589417 -9.9836844 0 1321200 -9.9836845 -9.9836845 0.044122327 0.057435178 0.064216089 0.010715713 -9.9836845 0 1321300 -9.9836845 -9.9836845 -0.0023178879 -0.013083433 -0.011824777 0.017954546 -9.9836845 0 1321400 -9.9836845 -9.9836845 -0.013648626 -0.0051447789 -0.0075583173 -0.028242783 -9.9836845 0 1321500 -9.9836845 -9.9836845 0.0001816648 0.00031925986 0.00035273334 -0.00012699881 -9.9836845 0 1321600 -9.9836845 -9.9836845 2.0265737e-05 -1.1346112e-05 -6.2417656e-07 7.2767498e-05 -9.9836845 0 1321700 -9.9836845 -9.9836845 -9.5232315e-05 -0.00018437821 -3.757266e-05 -6.3746076e-05 -9.9836845 0 1321800 -9.9836845 -9.9836845 1.9427496e-05 3.168665e-05 6.214073e-05 -3.5544894e-05 -9.9836845 0 1321887 -9.9836845 -9.9836845 -6.874296e-06 -9.5282111e-06 -9.4318199e-06 -1.662857e-06 -9.9836845 0 Loop time of 8.88344 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 = -9.98349242121 -9.98368449422 -9.98368449422 Force two-norm initial, final = 0.0522706 3.56964e-08 Force max component initial, final = 0.0507717 2.50286e-08 Final line search alpha, max atom move = 1 2.50286e-08 Iterations, force evaluations = 1148 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6134 | 8.6134 | 8.6134 | 0.0 | 96.96 Neigh | 0.013411 | 0.013411 | 0.013411 | 0.0 | 0.15 Comm | 0.062565 | 0.062565 | 0.062565 | 0.0 | 0.70 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.02 Other | | 0.1924 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 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 : 1321887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321887 -9.9874791 -9.9874791 -7.5916099 2.2971022 -1.684392 -23.38754 -9.9874791 0 1321900 -9.9877092 -9.9877092 -0.11365542 2.2570107 -0.71651963 -1.8814574 -9.9877092 0 1322000 -9.9877599 -9.9877599 -0.097316197 0.11174998 -0.26888854 -0.13481003 -9.9877599 0 1322100 -9.9877626 -9.9877626 0.3073088 -0.041235014 0.54017523 0.42298618 -9.9877626 0 1322200 -9.9877636 -9.9877636 0.087156724 -0.037708622 0.24467475 0.054504042 -9.9877636 0 1322300 -9.9877639 -9.9877639 0.14055243 0.19552337 0.14213365 0.084000276 -9.9877639 0 1322400 -9.9877639 -9.9877639 -0.0030963162 -0.0021748833 -0.0018632201 -0.0052508451 -9.9877639 0 1322500 -9.9877639 -9.9877639 0.0018612546 0.00084880512 0.00028056257 0.0044543961 -9.9877639 0 1322596 -9.9877639 -9.9877639 9.7336507e-07 -2.142459e-05 -2.4221275e-05 4.8565961e-05 -9.9877639 0 Loop time of 5.41059 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9874790745 -9.98776389582 -9.98776389582 Force two-norm initial, final = 0.0632107 4.3932e-07 Force max component initial, final = 0.0614364 1.27579e-07 Final line search alpha, max atom move = 0.5 6.37895e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2302 | 5.2302 | 5.2302 | 0.0 | 96.67 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 0.44 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.1164 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1322596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322596 -9.9921865 -9.9921865 -8.7966182 2.4591322 -2.0151705 -26.833816 -9.9921865 0 1322600 -9.9923421 -9.9923421 2.6637415 10.926891 24.946619 -27.882285 -9.9923421 0 1322700 -9.9925609 -9.9925609 -0.72228045 0.35687623 -1.8739962 -0.64972138 -9.9925609 0 1322800 -9.9925668 -9.9925668 0.11636735 0.018424918 0.26363282 0.067044313 -9.9925668 0 1322900 -9.9925694 -9.9925694 -0.061752456 0.017547066 -0.24407702 0.041272582 -9.9925694 0 1323000 -9.9925707 -9.9925707 0.059053365 0.12883451 0.035215208 0.013110372 -9.9925707 0 1323100 -9.9925708 -9.9925708 -0.00042890378 -0.00071795622 0.0042336005 -0.0048023556 -9.9925708 0 1323200 -9.9925708 -9.9925708 -0.010287696 -0.017649221 -0.0026441815 -0.010569686 -9.9925708 0 1323300 -9.9925708 -9.9925708 -0.00048256494 -0.0015241402 0.00098983251 -0.00091338713 -9.9925708 0 1323400 -9.9925708 -9.9925708 1.4155184e-05 1.6454011e-05 1.0779235e-05 1.5232306e-05 -9.9925708 0 1323500 -9.9925708 -9.9925708 1.0304344e-06 1.1100751e-06 9.9684639e-07 9.8438185e-07 -9.9925708 0 1323600 -9.9925708 -9.9925708 3.0201346e-08 2.294481e-08 2.685242e-08 4.0806807e-08 -9.9925708 0 1323661 -9.9925708 -9.9925708 -2.3702228e-10 -2.3492853e-10 -2.8988826e-10 -1.8625005e-10 -9.9925708 0 Loop time of 8.27023 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99218654797 -9.99257084616 -9.99257084616 Force two-norm initial, final = 0.0724961 2.04269e-12 Force max component initial, final = 0.0704648 7.60969e-13 Final line search alpha, max atom move = 0.5 3.80484e-13 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0115 | 8.0115 | 8.0115 | 0.0 | 96.87 Neigh | 0.02038 | 0.02038 | 0.02038 | 0.0 | 0.25 Comm | 0.058415 | 0.058415 | 0.058415 | 0.0 | 0.71 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.02 Other | | 0.1784 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323661 -9.9974984 -9.9974984 -9.5959195 2.6868927 -2.2799267 -29.194724 -9.9974984 0 1323700 -9.9979334 -9.9979334 -0.11724273 -0.56465959 0.68968866 -0.47675725 -9.9979334 0 1323800 -9.9979563 -9.9979563 0.54553873 1.024557 -0.090487091 0.70254625 -9.9979563 0 1323900 -9.9979595 -9.9979595 -0.04167364 -0.15248801 0.14906807 -0.12160098 -9.9979595 0 1324000 -9.9979622 -9.9979622 -0.043904418 0.39219548 -0.46211422 -0.061794512 -9.9979622 0 1324100 -9.9979644 -9.9979644 0.0043062724 -0.06599623 0.049103403 0.029811645 -9.9979644 0 1324200 -9.9979645 -9.9979645 -0.00016164326 -0.0083950679 0.029597284 -0.021687146 -9.9979645 0 1324300 -9.9979645 -9.9979645 -0.00016165349 0.0018784273 -0.0010039298 -0.0013594579 -9.9979645 0 1324400 -9.9979645 -9.9979645 5.1560054e-05 -9.351544e-05 -3.033324e-05 0.00027852884 -9.9979645 0 1324500 -9.9979645 -9.9979645 3.821528e-05 0.00034340541 0.00019389494 -0.00042265451 -9.9979645 0 1324600 -9.9979645 -9.9979645 -1.4237189e-06 -1.5219667e-06 -1.9331529e-06 -8.1603724e-07 -9.9979645 0 1324700 -9.9979645 -9.9979645 2.8450391e-08 1.3881991e-08 1.048548e-09 7.0420636e-08 -9.9979645 0 1324712 -9.9979645 -9.9979645 -9.246224e-11 1.3569838e-09 1.4176966e-09 -3.0520671e-09 -9.9979645 0 Loop time of 8.10811 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 = -9.99749835674 -9.99796448902 -9.99796448902 Force two-norm initial, final = 0.0789127 1.15117e-11 Force max component initial, final = 0.0766338 8.01176e-12 Final line search alpha, max atom move = 1 8.01176e-12 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8466 | 7.8466 | 7.8466 | 0.0 | 96.77 Neigh | 0.026551 | 0.026551 | 0.026551 | 0.0 | 0.33 Comm | 0.057689 | 0.057689 | 0.057689 | 0.0 | 0.71 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.02 Other | | 0.1757 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324712 -10.00316 -10.00316 -10.131773 2.4910418 -2.3972111 -30.48915 -10.00316 0 1324800 -10.003658 -10.003658 -0.15768021 -0.37959726 -0.070359683 -0.023083676 -10.003658 0 1324900 -10.003668 -10.003668 0.056628779 0.064964297 0.19685099 -0.091928954 -10.003668 0 1325000 -10.003668 -10.003668 0.069641893 0.13289719 0.12585581 -0.049827321 -10.003668 0 1325100 -10.003668 -10.003668 -0.0081333955 0.00014123599 -0.0084955211 -0.016045901 -10.003668 0 1325200 -10.003668 -10.003668 8.3646696e-05 -2.5014062e-05 0.00023554636 4.0407786e-05 -10.003668 0 1325220 -10.003668 -10.003668 -4.0307235e-05 -7.2729293e-06 -7.2475914e-05 -4.1172862e-05 -10.003668 0 Loop time of 4.00511 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 = -10.0031598355 -10.0036682045 -10.0036682045 Force two-norm initial, final = 0.0823155 2.3446e-07 Force max component initial, final = 0.0799973 1.90092e-07 Final line search alpha, max atom move = 1 1.90092e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8674 | 3.8674 | 3.8674 | 0.0 | 96.56 Neigh | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.55 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 0.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.02 Other | | 0.08615 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1325220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325220 -10.008724 -10.008724 -9.8722866 1.9743229 -2.574688 -29.016495 -10.008724 0 1325300 -10.009189 -10.009189 0.037958831 -0.40374733 -0.97559396 1.4932178 -10.009189 0 1325400 -10.009192 -10.009192 -0.020571348 -0.032992004 0.0061957883 -0.034917827 -10.009192 0 1325500 -10.009192 -10.009192 -0.019792426 -0.050179023 0.00024895774 -0.0094472129 -10.009192 0 1325600 -10.009192 -10.009192 -0.015572454 0.014533876 -0.028652022 -0.032599217 -10.009192 0 1325700 -10.009192 -10.009192 -0.0004867632 -0.0011225093 -9.9064504e-05 -0.00023871577 -10.009192 0 1325800 -10.009192 -10.009192 -0.0001390987 -0.00047268921 3.044698e-05 2.4946121e-05 -10.009192 0 1325900 -10.009192 -10.009192 -2.0885061e-05 3.4963016e-05 -4.0896147e-05 -5.6722053e-05 -10.009192 0 1325936 -10.009192 -10.009192 1.6065349e-07 3.0480141e-06 -3.0905292e-06 5.2447561e-07 -10.009192 0 Loop time of 5.47263 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 = -10.008723507 -10.0091922039 -10.0091922039 Force two-norm initial, final = 0.0783428 2.09174e-08 Force max component initial, final = 0.0761002 8.10266e-09 Final line search alpha, max atom move = 0.5 4.05133e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2787 | 5.2787 | 5.2787 | 0.0 | 96.46 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 0.64 Comm | 0.040224 | 0.040224 | 0.040224 | 0.0 | 0.73 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.02 Other | | 0.1178 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 1325936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325936 -10.013473 -10.013473 -8.1658936 1.4774033 -1.9935303 -23.981554 -10.013473 0 1326000 -10.013787 -10.013787 0.11247887 0.47116614 -0.062605745 -0.071123788 -10.013787 0 1326100 -10.01379 -10.01379 0.0065816929 -0.23190096 0.046562069 0.20508397 -10.01379 0 1326200 -10.013792 -10.013792 0.18781618 0.3368486 0.097023774 0.12957616 -10.013792 0 1326300 -10.013794 -10.013794 -0.75151381 -1.2344127 -0.29180539 -0.72832333 -10.013794 0 1326400 -10.013794 -10.013794 -0.020464539 -0.019311322 9.7172152e-05 -0.042179467 -10.013794 0 1326500 -10.013795 -10.013795 -0.027422496 -0.0075457801 -0.051041847 -0.023679862 -10.013795 0 1326600 -10.013795 -10.013795 0.025619494 0.029906777 0.045426062 0.0015256436 -10.013795 0 1326700 -10.013795 -10.013795 -0.0046519033 -0.0049255492 -0.0083555544 -0.00067460629 -10.013795 0 1326800 -10.013795 -10.013795 -0.00055810135 -0.00016973086 -0.00034348709 -0.0011610861 -10.013795 0 1326900 -10.013795 -10.013795 1.0876722e-05 -7.7151279e-05 0.00027673377 -0.00016695233 -10.013795 0 1327000 -10.013795 -10.013795 3.5868484e-05 9.7919808e-05 2.8345861e-05 -1.8660217e-05 -10.013795 0 1327003 -10.013795 -10.013795 2.3843525e-07 -2.1597997e-07 2.7095567e-07 6.6033006e-07 -10.013795 0 Loop time of 8.20847 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0134728246 -10.0137946857 -10.0137946857 Force two-norm initial, final = 0.064714 2.18493e-08 Force max component initial, final = 0.0628695 4.53254e-09 Final line search alpha, max atom move = 0.5 2.26627e-09 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.953 | 7.953 | 7.953 | 0.0 | 96.89 Neigh | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.22 Comm | 0.057893 | 0.057893 | 0.057893 | 0.0 | 0.71 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.1779 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327003 -10.016475 -10.016475 -5.0891982 0.74546219 -1.098995 -14.914062 -10.016475 0 1327100 -10.016594 -10.016594 0.22492309 -0.041964952 0.28509788 0.43163634 -10.016594 0 1327200 -10.016596 -10.016596 0.037747147 0.29319542 -0.038612138 -0.14134184 -10.016596 0 1327300 -10.016596 -10.016596 0.060591624 -0.013831649 0.1422106 0.053395919 -10.016596 0 1327400 -10.016597 -10.016597 -0.013642934 -0.054307255 0.0077607861 0.0056176675 -10.016597 0 1327500 -10.016597 -10.016597 -0.00029431053 0.00044698332 -0.0013866384 5.6723499e-05 -10.016597 0 1327566 -10.016597 -10.016597 -0.00015643908 0.00063949153 -0.00082472426 -0.0002840845 -10.016597 0 Loop time of 4.35977 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0164753621 -10.0165969032 -10.0165969032 Force two-norm initial, final = 0.040186 3.69361e-06 Force max component initial, final = 0.0390857 2.16104e-06 Final line search alpha, max atom move = 1 2.16104e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.227 | 4.227 | 4.227 | 0.0 | 96.96 Neigh | 0.0086157 | 0.0086157 | 0.0086157 | 0.0 | 0.20 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 0.70 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.02 Other | | 0.09287 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1327566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327566 -10.016927 -10.016927 -0.63411558 -0.18862888 0.093224165 -1.806942 -10.016927 0 1327600 -10.016929 -10.016929 -0.13377744 -0.41182872 0.10414575 -0.093649371 -10.016929 0 1327700 -10.016929 -10.016929 -0.034257198 -0.047050807 -0.047469466 -0.0082513209 -10.016929 0 1327800 -10.016929 -10.016929 -0.0016396168 -0.0014862794 -0.0040323699 0.00059979891 -10.016929 0 1327900 -10.016929 -10.016929 -0.00032274527 -6.0101464e-05 -0.0004674633 -0.00044067105 -10.016929 0 1328000 -10.016929 -10.016929 3.1641383e-06 1.4126331e-05 -1.4422636e-05 9.7887198e-06 -10.016929 0 1328100 -10.016929 -10.016929 8.0008994e-07 -8.8977353e-07 1.9413831e-07 3.095905e-06 -10.016929 0 1328200 -10.016929 -10.016929 2.2485604e-09 -1.4081399e-08 1.0646058e-08 1.0181023e-08 -10.016929 0 Loop time of 4.83503 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0169271928 -10.0169289316 -10.0169289316 Force two-norm initial, final = 0.00488546 5.38209e-11 Force max component initial, final = 0.00473458 3.68954e-11 Final line search alpha, max atom move = 1 3.68954e-11 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6964 | 4.6964 | 4.6964 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033573 | 0.033573 | 0.033573 | 0.0 | 0.69 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.02 Other | | 0.1041 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328200 -10.014636 -10.014636 4.424236 -1.0304051 1.4681602 12.834953 -10.014636 0 1328300 -10.014714 -10.014714 0.14891934 0.015847699 0.34352427 0.087386046 -10.014714 0 1328400 -10.014716 -10.014716 -0.092848095 -0.17167883 0.12732087 -0.23418633 -10.014716 0 1328500 -10.014716 -10.014716 -0.017871427 -0.029088271 0.045289349 -0.06981536 -10.014716 0 1328600 -10.014716 -10.014716 0.052559013 0.0041639093 0.048331295 0.10518183 -10.014716 0 1328700 -10.014716 -10.014716 -0.00092797081 -0.00071431104 0.015484593 -0.017554194 -10.014716 0 1328800 -10.014716 -10.014716 -0.00012113684 1.2166208e-05 0.00016960474 -0.00054518148 -10.014716 0 1328900 -10.014716 -10.014716 -2.5406162e-05 2.4331268e-05 -5.5265851e-05 -4.5283903e-05 -10.014716 0 1328906 -10.014716 -10.014716 -2.4991126e-08 -2.3650761e-07 4.2802709e-07 -2.6649286e-07 -10.014716 0 Loop time of 5.50337 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 = -10.0146361525 -10.0147159383 -10.0147159383 Force two-norm initial, final = 0.0347467 9.70309e-08 Force max component initial, final = 0.0336296 2.9292e-08 Final line search alpha, max atom move = 0.5 1.4646e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3351 | 5.3351 | 5.3351 | 0.0 | 96.94 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 0.19 Comm | 0.038593 | 0.038593 | 0.038593 | 0.0 | 0.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 1328906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328906 -10.01025 -10.01025 8.418268 -1.9927154 2.6483284 24.599191 -10.01025 0 1329000 -10.010537 -10.010537 0.27753429 0.45265463 -0.12646262 0.50641085 -10.010537 0 1329100 -10.010538 -10.010538 -0.029138886 0.041311563 -0.16780693 0.039078711 -10.010538 0 1329200 -10.010538 -10.010538 -0.03882554 -0.032366601 -0.034556292 -0.049553726 -10.010538 0 1329300 -10.010538 -10.010538 0.028283228 0.084628234 0.03223032 -0.032008871 -10.010538 0 1329400 -10.010538 -10.010538 -0.0016540428 -0.0033764943 -0.0035382556 0.0019526216 -10.010538 0 1329500 -10.010538 -10.010538 -0.0014019115 0.00031018668 -0.0021050397 -0.0024108814 -10.010538 0 1329535 -10.010538 -10.010538 -0.00076155585 -0.0010942414 -0.00022217649 -0.00096824966 -10.010538 0 Loop time of 4.8878 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0102495586 -10.0105384856 -10.0105384856 Force two-norm initial, final = 0.0666215 3.8944e-06 Force max component initial, final = 0.0644637 2.86875e-06 Final line search alpha, max atom move = 1 2.86875e-06 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7281 | 4.7281 | 4.7281 | 0.0 | 96.73 Neigh | 0.017989 | 0.017989 | 0.017989 | 0.0 | 0.37 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 0.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.1057 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1329535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329535 -10.004798 -10.004798 10.666441 -3.0503709 3.1250671 31.924627 -10.004798 0 1329600 -10.005257 -10.005257 -0.24375558 1.2679855 -0.99208183 -1.0071705 -10.005257 0 1329700 -10.005266 -10.005266 0.12237438 0.017855055 0.12782027 0.22144781 -10.005266 0 1329800 -10.005267 -10.005267 -0.14933493 -0.28084183 0.027168134 -0.19433108 -10.005267 0 1329900 -10.005268 -10.005268 0.016668287 0.051819551 -0.0095182998 0.0077036104 -10.005268 0 1330000 -10.005268 -10.005268 -0.01995597 -0.023901651 -0.013543667 -0.022422592 -10.005268 0 1330100 -10.005268 -10.005268 0.0049222829 0.0050836602 0.0045152855 0.005167903 -10.005268 0 1330200 -10.005268 -10.005268 -0.0014442075 -0.016440105 0.0115713 0.00053618231 -10.005268 0 1330300 -10.005268 -10.005268 -0.00050530507 -0.00032251272 -0.00055154277 -0.00064185972 -10.005268 0 1330400 -10.005268 -10.005268 -0.00091780192 -0.001170404 -0.00047068494 -0.0011123168 -10.005268 0 1330500 -10.005268 -10.005268 -3.5728504e-05 -2.3826206e-05 -2.0886728e-05 -6.247258e-05 -10.005268 0 1330592 -10.005268 -10.005268 -2.5398835e-10 -1.3824636e-08 8.2732896e-09 4.7893817e-09 -10.005268 0 Loop time of 8.18166 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 = -10.0047982435 -10.005267842 -10.005267842 Force two-norm initial, final = 0.0864931 4.06077e-10 Force max component initial, final = 0.0836852 8.34288e-11 Final line search alpha, max atom move = 0.5 4.17144e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9244 | 7.9244 | 7.9244 | 0.0 | 96.86 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.27 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.71 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.02 Other | | 0.1755 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 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 : 1330592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330592 -9.9991391 -9.9991391 11.6168 -3.2456513 3.2066437 34.889408 -9.9991391 0 1330600 -9.9995066 -9.9995066 -1.6464307 0.17047709 -0.56518879 -4.5445804 -9.9995066 0 1330700 -9.9996816 -9.9996816 0.071538607 0.21373711 0.4713239 -0.47044519 -9.9996816 0 1330800 -9.9996826 -9.9996826 -0.083959183 -0.0051793423 -0.032170024 -0.21452818 -9.9996826 0 1330900 -9.9996831 -9.9996831 0.1262524 0.29377339 0.18294571 -0.097961902 -9.9996831 0 1331000 -9.9996834 -9.9996834 -0.015267687 -0.035602967 -0.038217063 0.028016971 -9.9996834 0 1331100 -9.9996835 -9.9996835 -0.011505258 -0.017533997 -0.017601461 0.00061968418 -9.9996835 0 1331200 -9.9996835 -9.9996835 -0.009359971 -0.011968696 -0.011661994 -0.0044492229 -9.9996835 0 1331300 -9.9996835 -9.9996835 -0.0046357553 4.7357181e-05 -0.00057416206 -0.013380461 -9.9996835 0 1331400 -9.9996835 -9.9996835 -0.0016430005 -0.0014708156 0.00076369521 -0.0042218812 -9.9996835 0 1331500 -9.9996835 -9.9996835 -1.9241248e-06 -3.7850818e-06 1.1652451e-06 -3.1525377e-06 -9.9996835 0 1331600 -9.9996835 -9.9996835 -3.0741479e-08 -5.5655743e-08 -3.8379584e-08 1.81089e-09 -9.9996835 0 1331647 -9.9996835 -9.9996835 -2.5414342e-09 2.7693271e-09 -7.497886e-09 -2.8957437e-09 -9.9996835 0 Loop time of 8.21094 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99913906177 -9.99968345849 -9.99968345849 Force two-norm initial, final = 0.0944238 3.00308e-11 Force max component initial, final = 0.0914912 1.96688e-11 Final line search alpha, max atom move = 0.5 9.83442e-12 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9584 | 7.9584 | 7.9584 | 0.0 | 96.92 Neigh | 0.014433 | 0.014433 | 0.014433 | 0.0 | 0.18 Comm | 0.057828 | 0.057828 | 0.057828 | 0.0 | 0.70 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.02 Other | | 0.1787 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1331647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331647 -10.002802 -10.002802 -6.105245 -1.2681637 0.94587081 -17.993442 -10.002802 0 1331700 -10.002968 -10.002968 1.3331078 1.1214043 1.7583655 1.1195536 -10.002968 0 1331800 -10.002972 -10.002972 -0.026264499 0.029609881 -0.12848978 0.020086396 -10.002972 0 1331900 -10.002972 -10.002972 0.15676074 0.19702509 0.16855271 0.10470442 -10.002972 0 1332000 -10.002973 -10.002973 -0.060903533 0.31509192 0.024436741 -0.52223926 -10.002973 0 1332100 -10.002973 -10.002973 -0.0012248133 -0.004492465 0.008645927 -0.0078279018 -10.002973 0 1332200 -10.002973 -10.002973 0.00010053792 -0.0021505132 -0.00083930302 0.00329143 -10.002973 0 1332300 -10.002973 -10.002973 0.00029465338 0.0019669968 3.5858419e-06 -0.0010866225 -10.002973 0 1332365 -10.002973 -10.002973 1.4276088e-06 7.5942417e-05 3.7383379e-06 -7.5397929e-05 -10.002973 0 Loop time of 5.54904 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 = -10.0028024059 -10.0029728857 -10.0029728857 Force two-norm initial, final = 0.0484764 8.67011e-07 Force max component initial, final = 0.0472045 1.99181e-07 Final line search alpha, max atom move = 0.5 9.95903e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.371 | 5.371 | 5.371 | 0.0 | 96.79 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 0.32 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.1198 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1332365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332365 -9.9972687 -9.9972687 10.973691 -3.6828764 3.7244728 32.879477 -9.9972687 0 1332400 -9.9977272 -9.9977272 1.0417386 1.1983712 2.3565974 -0.42975285 -9.9977272 0 1332500 -9.9977429 -9.9977429 0.14385229 0.049060557 0.22180621 0.16069009 -9.9977429 0 1332600 -9.9977461 -9.9977461 -0.0052565191 0.00034207965 0.097500314 -0.11361195 -9.9977461 0 1332700 -9.9977468 -9.9977468 0.048726655 -0.0084126694 0.023767794 0.13082484 -9.9977468 0 1332800 -9.9977472 -9.9977472 -0.030005428 -0.030652485 -0.026951354 -0.032412445 -9.9977472 0 1332900 -9.9977472 -9.9977472 0.04782035 0.042099868 0.040806405 0.060554775 -9.9977472 0 1333000 -9.9977472 -9.9977472 -0.0027178767 -0.001989497 -0.0027638711 -0.0034002619 -9.9977472 0 1333100 -9.9977472 -9.9977472 0.00012833379 1.364324e-05 6.3694342e-05 0.00030766379 -9.9977472 0 1333151 -9.9977472 -9.9977472 3.6893707e-05 7.844577e-05 -5.396688e-05 8.620223e-05 -9.9977472 0 Loop time of 6.12236 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 = -9.99726872188 -9.99774722215 -9.99774722215 Force two-norm initial, final = 0.0893116 3.38143e-07 Force max component initial, final = 0.0862352 2.26077e-07 Final line search alpha, max atom move = 1 2.26077e-07 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9316 | 5.9316 | 5.9316 | 0.0 | 96.88 Neigh | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.25 Comm | 0.042976 | 0.042976 | 0.042976 | 0.0 | 0.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.1315 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48373 ave 48373 max 48373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48373 Ave neighs/atom = 417.009 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333151 -9.9925603 -9.9925603 9.9699763 -3.6257107 3.2933348 30.242305 -9.9925603 0 1333200 -9.9929504 -9.9929504 -0.3665236 -0.14472221 -0.090625559 -0.86422305 -9.9929504 0 1333300 -9.9929663 -9.9929663 0.093780135 0.021560392 0.18152072 0.078259296 -9.9929663 0 1333400 -9.9929665 -9.9929665 -0.10731823 -0.073182461 -0.17151063 -0.077261609 -9.9929665 0 1333500 -9.9929665 -9.9929665 -0.0082400099 -0.018432077 -0.004291763 -0.0019961895 -9.9929665 0 1333600 -9.9929665 -9.9929665 -0.0018468914 -0.016998993 0.0029837402 0.0084745784 -9.9929665 0 1333700 -9.9929665 -9.9929665 -0.00035260505 -0.00067840203 -0.0002287045 -0.00015070862 -9.9929665 0 1333714 -9.9929665 -9.9929665 7.9133711e-05 -4.9279056e-05 0.00015709866 0.00012958153 -9.9929665 0 Loop time of 4.25752 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99256026587 -9.99296653677 -9.99296653677 Force two-norm initial, final = 0.0821977 6.11827e-07 Force max component initial, final = 0.0793503 4.12334e-07 Final line search alpha, max atom move = 1 4.12334e-07 Iterations, force evaluations = 563 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1178 | 4.1178 | 4.1178 | 0.0 | 96.72 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 0.40 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 0.72 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.02 Other | | 0.09144 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1333714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333714 -9.988536 -9.988536 8.701883 -3.076515 2.7846359 26.397528 -9.988536 0 1333800 -9.9888422 -9.9888422 -0.098279766 0.16957666 -0.30423911 -0.16017685 -9.9888422 0 1333900 -9.9888442 -9.9888442 0.017375902 -0.056573824 0.010102076 0.098599454 -9.9888442 0 1334000 -9.9888443 -9.9888443 0.013223919 0.066190852 0.031684623 -0.058203718 -9.9888443 0 1334100 -9.9888444 -9.9888444 0.048977967 0.098528964 -0.027506589 0.075911524 -9.9888444 0 1334200 -9.9888444 -9.9888444 0.00015110659 0.00027044324 0.00025073084 -6.7854328e-05 -9.9888444 0 1334300 -9.9888444 -9.9888444 0.0006657376 0.00028078982 0.00066203456 0.0010543884 -9.9888444 0 1334351 -9.9888444 -9.9888444 -0.00088723035 -0.00012347775 -0.00089001735 -0.0016481959 -9.9888444 0 Loop time of 4.88787 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98853597628 -9.98884442003 -9.98884442003 Force two-norm initial, final = 0.0716852 5.06425e-06 Force max component initial, final = 0.0692886 4.32611e-06 Final line search alpha, max atom move = 1 4.32611e-06 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7331 | 4.7331 | 4.7331 | 0.0 | 96.83 Neigh | 0.014311 | 0.014311 | 0.014311 | 0.0 | 0.29 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 0.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.01 Other | | 0.1051 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1334351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334351 -9.9852666 -9.9852666 7.0681487 -2.6598097 2.1790715 21.685184 -9.9852666 0 1334400 -9.9854613 -9.9854613 0.10705324 -0.61888258 0.84710845 0.092933844 -9.9854613 0 1334500 -9.9854753 -9.9854753 -0.03427469 0.00084088121 0.028514849 -0.1321798 -9.9854753 0 1334600 -9.9854755 -9.9854755 -0.016721521 0.014249243 -0.022092519 -0.042321288 -9.9854755 0 1334700 -9.9854755 -9.9854755 -0.0084952661 0.0048382132 -0.039764719 0.0094407071 -9.9854755 0 1334800 -9.9854755 -9.9854755 0.0054143854 0.0081552054 0.0065411167 0.0015468342 -9.9854755 0 1334900 -9.9854755 -9.9854755 -0.00037893354 0.00057138412 -1.279664e-05 -0.0016953881 -9.9854755 0 1335000 -9.9854755 -9.9854755 -0.00074978817 -0.00099208329 -0.0011354189 -0.00012186233 -9.9854755 0 1335100 -9.9854755 -9.9854755 7.5574577e-05 8.0276564e-05 5.6933382e-05 8.9513784e-05 -9.9854755 0 1335200 -9.9854755 -9.9854755 1.2207778e-05 2.9699795e-05 2.9263642e-05 -2.2340103e-05 -9.9854755 0 1335207 -9.9854755 -9.9854755 5.5382635e-05 6.5406506e-05 6.5379886e-05 3.5361512e-05 -9.9854755 0 Loop time of 6.61267 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98526661586 -9.98547553742 -9.98547553742 Force two-norm initial, final = 0.0588941 2.60184e-07 Force max component initial, final = 0.0569391 1.71795e-07 Final line search alpha, max atom move = 1 1.71795e-07 Iterations, force evaluations = 856 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.412 | 6.412 | 6.412 | 0.0 | 96.97 Neigh | 0.010117 | 0.010117 | 0.010117 | 0.0 | 0.15 Comm | 0.046428 | 0.046428 | 0.046428 | 0.0 | 0.70 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.02 Other | | 0.1429 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1335207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335207 -9.9827717 -9.9827717 5.513545 -1.9480167 1.7296975 16.758954 -9.9827717 0 1335300 -9.9828962 -9.9828962 0.4308843 0.45022884 0.24444725 0.59797681 -9.9828962 0 1335400 -9.9828964 -9.9828964 -0.0026466739 0.0051105117 -0.0026931719 -0.010357361 -9.9828964 0 1335500 -9.9828964 -9.9828964 -0.0056286411 -0.0057887137 -0.010438047 -0.00065916274 -9.9828964 0 1335562 -9.9828964 -9.9828964 -1.01662e-07 -7.1570504e-07 1.126523e-06 -7.1580398e-07 -9.9828964 0 Loop time of 2.76776 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 = -9.98277168694 -9.9828963897 -9.9828963897 Force two-norm initial, final = 0.0454793 3.56753e-07 Force max component initial, final = 0.0440167 7.37776e-08 Final line search alpha, max atom move = 0.5 3.68888e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6734 | 2.6734 | 2.6734 | 0.0 | 96.59 Neigh | 0.014155 | 0.014155 | 0.014155 | 0.0 | 0.51 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 0.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.02 Other | | 0.05963 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335562 -9.9810521 -9.9810521 3.7852777 -1.2676206 1.1354441 11.48801 -9.9810521 0 1335600 -9.9811072 -9.9811072 0.31743531 0.82010535 0.37411185 -0.24191127 -9.9811072 0 1335700 -9.9811113 -9.9811113 -0.37071803 -0.64923464 -0.37675852 -0.086160932 -9.9811113 0 1335800 -9.981112 -9.981112 0.0043915415 -0.012855049 0.026107598 -7.7925254e-05 -9.981112 0 1335900 -9.981112 -9.981112 -0.0022458379 0.021779871 -0.020570709 -0.007946676 -9.981112 0 1336000 -9.981112 -9.981112 0.02019788 0.020689776 0.020914819 0.018989045 -9.981112 0 1336100 -9.981112 -9.981112 0.003187787 0.006591913 0.0055782118 -0.0026067639 -9.981112 0 1336200 -9.981112 -9.981112 -0.0004972236 0.0010608685 0.0012748579 -0.0038273971 -9.981112 0 1336256 -9.981112 -9.981112 0.00025729792 0.00015220672 0.00012675125 0.00049293578 -9.981112 0 Loop time of 5.35784 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 = -9.9810521322 -9.98111204005 -9.98111204005 Force two-norm initial, final = 0.0311489 1.39805e-06 Force max component initial, final = 0.0301796 1.29497e-06 Final line search alpha, max atom move = 1 1.29497e-06 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1948 | 5.1948 | 5.1948 | 0.0 | 96.96 Neigh | 0.008817 | 0.008817 | 0.008817 | 0.0 | 0.16 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 0.70 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.02 Other | | 0.1158 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1336256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336256 -9.9801075 -9.9801075 1.9480837 -1.0006286 0.58849134 6.2563885 -9.9801075 0 1336300 -9.9801241 -9.9801241 -0.09111755 0.078883194 -0.19382527 -0.15841057 -9.9801241 0 1336400 -9.9801257 -9.9801257 -0.010051952 -0.077625096 -0.098500175 0.14596941 -9.9801257 0 1336500 -9.9801258 -9.9801258 -0.0020608272 -0.0026548722 -0.0076296147 0.0041020054 -9.9801258 0 1336600 -9.9801258 -9.9801258 0.0037331306 0.0025819518 0.0044724043 0.0041450356 -9.9801258 0 1336700 -9.9801258 -9.9801258 -0.0010153032 -0.0008114673 0.00066288864 -0.0028973311 -9.9801258 0 1336800 -9.9801258 -9.9801258 -2.9580402e-05 -7.3104009e-05 -1.2864929e-05 -2.7722682e-06 -9.9801258 0 1336900 -9.9801258 -9.9801258 2.1516802e-06 -1.7206643e-06 1.8841487e-06 6.2915561e-06 -9.9801258 0 1336908 -9.9801258 -9.9801258 -3.0204586e-07 -2.5173013e-08 -4.4906386e-07 -4.3190071e-07 -9.9801258 0 Loop time of 5.05984 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 = -9.98010754991 -9.98012576607 -9.98012576607 Force two-norm initial, final = 0.017069 1.82136e-09 Force max component initial, final = 0.0164385 1.17999e-09 Final line search alpha, max atom move = 1 1.17999e-09 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9099 | 4.9099 | 4.9099 | 0.0 | 97.04 Neigh | 0.0039628 | 0.0039628 | 0.0039628 | 0.0 | 0.08 Comm | 0.035488 | 0.035488 | 0.035488 | 0.0 | 0.70 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.1095 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1336908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336908 -9.9799274 -9.9799274 0.44407976 -0.074334621 0.12789901 1.2786749 -9.9799274 0 1337000 -9.9799282 -9.9799282 -0.0037554284 0.0082114931 -0.0064848936 -0.012992885 -9.9799282 0 1337100 -9.9799282 -9.9799282 2.5600021e-05 -0.00012417152 9.037362e-05 0.00011059796 -9.9799282 0 1337200 -9.9799282 -9.9799282 -6.6628674e-07 -1.5850499e-07 4.3412844e-06 -6.1816396e-06 -9.9799282 0 1337268 -9.9799282 -9.9799282 6.6986508e-10 2.3349922e-07 -8.2271284e-08 -1.4921834e-07 -9.9799282 0 Loop time of 2.74017 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97992743026 -9.97992820332 -9.97992820332 Force two-norm initial, final = 0.00345432 1.41736e-09 Force max component initial, final = 0.00335997 6.13578e-10 Final line search alpha, max atom move = 0.5 3.06789e-10 Iterations, force evaluations = 360 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6615 | 2.6615 | 2.6615 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 0.70 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Other | | 0.05907 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337268 -9.9805131 -9.9805131 -1.1485933 0.50471724 -0.35125796 -3.5992391 -9.9805131 0 1337300 -9.9805189 -9.9805189 -0.020678123 0.056247984 -0.13558882 0.017306467 -9.9805189 0 1337400 -9.9805193 -9.9805193 0.0013236576 0.006891156 -0.00076192052 -0.0021582628 -9.9805193 0 1337500 -9.9805193 -9.9805193 0.0012699479 -0.00030458632 0.0028558863 0.0012585439 -9.9805193 0 1337600 -9.9805193 -9.9805193 7.6250987e-06 2.8772742e-05 1.6620401e-05 -2.2517848e-05 -9.9805193 0 1337625 -9.9805193 -9.9805193 1.5267308e-06 1.5623488e-06 1.5263831e-06 1.4914604e-06 -9.9805193 0 Loop time of 2.69731 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98051311065 -9.98051934929 -9.98051934929 Force two-norm initial, final = 0.00979569 9.4848e-09 Force max component initial, final = 0.0094579 4.10523e-09 Final line search alpha, max atom move = 0.5 2.05261e-09 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6181 | 2.6181 | 2.6181 | 0.0 | 97.06 Neigh | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.06 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 0.70 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.02 Other | | 0.05813 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1337625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337625 -9.9818686 -9.9818686 -2.7636208 1.009324 -0.80783269 -8.4923536 -9.9818686 0 1337700 -9.9819025 -9.9819025 0.015921312 -0.0018956563 -0.013139803 0.062799396 -9.9819025 0 1337800 -9.9819032 -9.9819032 -0.011379958 -0.024189312 -0.029929104 0.019978543 -9.9819032 0 1337900 -9.9819032 -9.9819032 -0.0031760201 -0.0035709374 -0.016755854 0.010798731 -9.9819032 0 1338000 -9.9819032 -9.9819032 -0.0027067382 -0.0023685088 -0.0019716707 -0.0037800351 -9.9819032 0 1338100 -9.9819032 -9.9819032 -0.00018019605 -0.00021821543 -0.00029812073 -2.4252002e-05 -9.9819032 0 1338200 -9.9819032 -9.9819032 3.9335017e-07 -2.062353e-06 -2.2240837e-06 5.4664872e-06 -9.9819032 0 1338300 -9.9819032 -9.9819032 4.5130291e-08 3.3528171e-08 4.4572968e-08 5.7289734e-08 -9.9819032 0 1338306 -9.9819032 -9.9819032 1.1951029e-08 3.2536776e-08 5.9660248e-08 -5.6343937e-08 -9.9819032 0 Loop time of 5.20461 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 = -9.98186857334 -9.98190323788 -9.98190323788 Force two-norm initial, final = 0.023032 2.77561e-10 Force max component initial, final = 0.0223146 1.56746e-10 Final line search alpha, max atom move = 1 1.56746e-10 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0483 | 5.0483 | 5.0483 | 0.0 | 97.00 Neigh | 0.0067 | 0.0067 | 0.0067 | 0.0 | 0.13 Comm | 0.036485 | 0.036485 | 0.036485 | 0.0 | 0.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.1121 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1338306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338306 -9.9839982 -9.9839982 -4.2337077 1.5588431 -1.2636226 -12.996344 -9.9839982 0 1338400 -9.9840815 -9.9840815 -0.15199271 -0.043350806 -0.057702642 -0.35492468 -9.9840815 0 1338500 -9.9840819 -9.9840819 -0.042364632 -0.017036073 -0.019247011 -0.090810812 -9.9840819 0 1338600 -9.9840819 -9.9840819 -0.0058640455 -0.0004995025 -4.1784959e-05 -0.017050849 -9.9840819 0 1338700 -9.9840819 -9.9840819 0.0070165494 0.0063345985 0.0097614634 0.0049535864 -9.9840819 0 1338800 -9.9840819 -9.9840819 -0.002144873 -0.0015108016 -0.00097681862 -0.0039469987 -9.9840819 0 1338900 -9.9840819 -9.9840819 0.00023542255 -0.00029088276 -0.0037760833 0.0047732337 -9.9840819 0 1339000 -9.9840819 -9.9840819 0.0020229471 0.0030538737 0.0025658844 0.00044908324 -9.9840819 0 1339100 -9.9840819 -9.9840819 0.00095404176 0.00049651561 0.0014006955 0.00096491418 -9.9840819 0 1339137 -9.9840819 -9.9840819 8.951913e-05 0.00014128597 0.00018443505 -5.7163636e-05 -9.9840819 0 Loop time of 6.5148 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9839981752 -9.98408189074 -9.98408189074 Force two-norm initial, final = 0.0352718 8.63461e-07 Force max component initial, final = 0.0341452 4.84481e-07 Final line search alpha, max atom move = 1 4.84481e-07 Iterations, force evaluations = 831 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.319 | 6.319 | 6.319 | 0.0 | 97.00 Neigh | 0.0088022 | 0.0088022 | 0.0088022 | 0.0 | 0.14 Comm | 0.04527 | 0.04527 | 0.04527 | 0.0 | 0.69 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.1405 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339137 -9.9869027 -9.9869027 -5.5758673 2.1466367 -1.5736135 -17.300625 -9.9869027 0 1339200 -9.9870504 -9.9870504 0.17833066 0.043714724 0.40730034 0.083976923 -9.9870504 0 1339300 -9.9870548 -9.9870548 0.031730788 0.10369419 0.042176664 -0.05067849 -9.9870548 0 1339400 -9.9870549 -9.9870549 0.011131801 -0.037508576 -0.012482778 0.083386758 -9.9870549 0 1339500 -9.987055 -9.987055 -0.0030696742 0.012915535 -0.022423122 0.00029856438 -9.987055 0 1339600 -9.987055 -9.987055 0.002472548 0.0016165866 -0.0029196264 0.0087206839 -9.987055 0 1339700 -9.987055 -9.987055 -0.013419281 -0.012753615 -0.026683332 -0.00082089536 -9.987055 0 1339800 -9.987055 -9.987055 -0.0014163885 -0.00042112919 -0.0010909802 -0.0027370561 -9.987055 0 1339900 -9.987055 -9.987055 0.0011618193 0.0012149376 0.00040118994 0.0018693302 -9.987055 0 1340000 -9.987055 -9.987055 7.6827255e-05 0.00098259671 -0.00015720279 -0.00059491216 -9.987055 0 1340100 -9.987055 -9.987055 -8.3439868e-05 -6.1215208e-05 -0.00012768987 -6.1414527e-05 -9.987055 0 1340200 -9.987055 -9.987055 1.0862143e-07 -8.4792462e-06 1.8257719e-05 -9.4526086e-06 -9.987055 0 1340209 -9.987055 -9.987055 -1.427118e-08 7.7035581e-06 -1.2329582e-05 4.5832106e-06 -9.987055 0 Loop time of 8.22991 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 = -9.98690270429 -9.98705497065 -9.98705497065 Force two-norm initial, final = 0.046954 5.94343e-08 Force max component initial, final = 0.0454452 3.23799e-08 Final line search alpha, max atom move = 0.5 1.61899e-08 Iterations, force evaluations = 1072 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9719 | 7.9719 | 7.9719 | 0.0 | 96.86 Neigh | 0.020399 | 0.020399 | 0.020399 | 0.0 | 0.25 Comm | 0.058489 | 0.058489 | 0.058489 | 0.0 | 0.71 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.1776 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340209 -9.9905671 -9.9905671 -6.9806283 2.4335086 -2.0670625 -21.308331 -9.9905671 0 1340300 -9.9907994 -9.9907994 0.017984169 -0.023256931 0.26158923 -0.18437979 -9.9907994 0 1340400 -9.9908044 -9.9908044 0.04522995 0.049979233 0.087179299 -0.0014686819 -9.9908044 0 1340500 -9.9908046 -9.9908046 0.0010970267 0.054310108 0.0038248654 -0.054843893 -9.9908046 0 1340600 -9.9908046 -9.9908046 0.0008190861 0.0023366667 -0.0010134401 0.0011340317 -9.9908046 0 1340700 -9.9908046 -9.9908046 0.00073484627 0.00024034296 0.0021078588 -0.00014366299 -9.9908046 0 1340800 -9.9908046 -9.9908046 0.0001896187 -0.00014526319 5.6493272e-05 0.00065762603 -9.9908046 0 1340900 -9.9908046 -9.9908046 5.9411406e-06 1.9479372e-05 -2.3564617e-06 7.0051182e-07 -9.9908046 0 1340915 -9.9908046 -9.9908046 1.8328322e-09 -4.3604477e-08 -2.311086e-08 7.2213833e-08 -9.9908046 0 Loop time of 5.51396 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 = -9.99056705572 -9.99080456213 -9.99080456213 Force two-norm initial, final = 0.057799 1.3569e-08 Force max component initial, final = 0.0559584 3.08981e-09 Final line search alpha, max atom move = 0.5 1.54491e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3404 | 5.3404 | 5.3404 | 0.0 | 96.85 Neigh | 0.014545 | 0.014545 | 0.014545 | 0.0 | 0.26 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 0.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.02 Other | | 0.119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 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 : 1340915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340915 -9.9949479 -9.9949479 -8.1922833 2.8056531 -2.5929772 -24.789526 -9.9949479 0 1341000 -9.9952624 -9.9952624 -0.68509747 -0.56016848 -0.72074613 -0.7743778 -9.9952624 0 1341100 -9.9952689 -9.9952689 -0.27369405 0.13705924 -0.32700001 -0.63114136 -9.9952689 0 1341200 -9.9952704 -9.9952704 -0.10568628 -0.23759165 0.21426951 -0.29373669 -9.9952704 0 1341300 -9.9952727 -9.9952727 -0.054368913 -0.011102565 -0.061607644 -0.09039653 -9.9952727 0 1341400 -9.9952728 -9.9952728 0.014021047 0.035238825 -0.014665186 0.021489503 -9.9952728 0 1341500 -9.9952728 -9.9952728 0.013308528 0.005090652 0.034942063 -0.0001071324 -9.9952728 0 1341600 -9.9952728 -9.9952728 -0.0041703603 0.0065468419 -0.01113144 -0.0079264827 -9.9952728 0 1341700 -9.9952728 -9.9952728 -0.00037897591 -0.002889076 -0.005050823 0.0068029713 -9.9952728 0 1341800 -9.9952728 -9.9952728 0.0021768697 0.0024850166 0.0030185536 0.001027039 -9.9952728 0 1341900 -9.9952728 -9.9952728 -0.00025100225 -0.00011138374 -0.00015914484 -0.00048247815 -9.9952728 0 1342000 -9.9952728 -9.9952728 -2.3836507e-05 -0.00016656468 0.00013787955 -4.2824397e-05 -9.9952728 0 1342100 -9.9952728 -9.9952728 -1.8661858e-06 -6.4966353e-07 -3.059651e-06 -1.8892428e-06 -9.9952728 0 1342109 -9.9952728 -9.9952728 3.8597777e-07 2.3444981e-08 -6.8347237e-09 1.141323e-06 -9.9952728 0 Loop time of 9.25725 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99494793112 -9.99527281057 -9.99527281057 Force two-norm initial, final = 0.0672804 3.49975e-09 Force max component initial, final = 0.0650798 2.99639e-09 Final line search alpha, max atom move = 1 2.99639e-09 Iterations, force evaluations = 1194 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9589 | 8.9589 | 8.9589 | 0.0 | 96.78 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 0.32 Comm | 0.065935 | 0.065935 | 0.065935 | 0.0 | 0.71 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.02 Other | | 0.2012 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342109 -9.9999056 -9.9999056 -9.0673131 3.0283288 -2.9610814 -27.269187 -9.9999056 0 1342200 -10.000302 -10.000302 -0.039584353 0.04218787 -0.28479472 0.12385379 -10.000302 0 1342300 -10.000307 -10.000307 0.022897264 -0.055482102 0.031856645 0.09231725 -10.000307 0 1342400 -10.000307 -10.000307 0.048490556 0.068379222 0.03717764 0.039914807 -10.000307 0 1342500 -10.000307 -10.000307 0.0057379984 0.019050833 -0.0021692235 0.00033238573 -10.000307 0 1342600 -10.000307 -10.000307 0.0030415852 0.0039494851 0.008846741 -0.0036714707 -10.000307 0 1342700 -10.000307 -10.000307 0.00088986572 -0.0023047854 0.0034597486 0.001514634 -10.000307 0 1342800 -10.000307 -10.000307 0.00010241135 -0.00034138832 -0.00048740818 0.0011360305 -10.000307 0 1342820 -10.000307 -10.000307 -1.4924975e-07 1.5912492e-05 -3.3474353e-05 1.7114111e-05 -10.000307 0 Loop time of 5.49054 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 = -9.99990563757 -10.0003073594 -10.0003073594 Force two-norm initial, final = 0.0740281 1.73996e-07 Force max component initial, final = 0.0715639 8.78189e-08 Final line search alpha, max atom move = 0.5 4.39095e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3112 | 5.3112 | 5.3112 | 0.0 | 96.73 Neigh | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.38 Comm | 0.039294 | 0.039294 | 0.039294 | 0.0 | 0.72 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.1183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1342820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342820 -10.005184 -10.005184 -9.4374917 3.1107605 -3.2231081 -28.200128 -10.005184 0 1342900 -10.005618 -10.005618 0.67156148 1.2195826 0.25147452 0.54362727 -10.005618 0 1343000 -10.005622 -10.005622 -0.096482359 -0.10889599 -0.12818825 -0.052362836 -10.005622 0 1343100 -10.005623 -10.005623 0.021260743 0.015988615 -0.081824929 0.12961854 -10.005623 0 1343200 -10.005624 -10.005624 -0.032555824 -0.079271339 -0.027547079 0.0091509448 -10.005624 0 1343300 -10.005624 -10.005624 -0.0029231105 0.011023771 -0.0073157252 -0.012477377 -10.005624 0 1343400 -10.005624 -10.005624 -0.00058538401 -0.00085185367 -0.00091464537 1.0347006e-05 -10.005624 0 1343500 -10.005624 -10.005624 0.00012350632 8.6970227e-05 0.00016661108 0.00011693766 -10.005624 0 1343526 -10.005624 -10.005624 -4.6531525e-08 -1.0663861e-06 2.4076047e-07 6.8603104e-07 -10.005624 0 Loop time of 5.49834 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 = -10.0051837651 -10.0056236489 -10.0056236489 Force two-norm initial, final = 0.0766021 1.09864e-07 Force max component initial, final = 0.0739779 2.40288e-08 Final line search alpha, max atom move = 0.5 1.20144e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3134 | 5.3134 | 5.3134 | 0.0 | 96.64 Neigh | 0.026216 | 0.026216 | 0.026216 | 0.0 | 0.48 Comm | 0.039568 | 0.039568 | 0.039568 | 0.0 | 0.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.1181 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1343526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343526 -10.010331 -10.010331 -8.9978563 3.0552541 -3.3241028 -26.72472 -10.010331 0 1343600 -10.010722 -10.010722 -0.3783549 -0.40201678 -0.21572101 -0.5173269 -10.010722 0 1343700 -10.01073 -10.01073 -0.084075667 -0.43903658 -0.019904009 0.20671358 -10.01073 0 1343800 -10.01073 -10.01073 0.012019177 0.0074998908 0.012902704 0.015654935 -10.01073 0 1343900 -10.01073 -10.01073 -0.0061399822 -0.0042189683 -0.0046963153 -0.0095046631 -10.01073 0 1344000 -10.01073 -10.01073 -0.0040667337 0.00053013171 -0.0011660221 -0.011564311 -10.01073 0 1344100 -10.01073 -10.01073 -0.00026669869 0.00026107352 0.00036345382 -0.0014246234 -10.01073 0 1344200 -10.01073 -10.01073 2.9742667e-05 0.0004707568 0.00087751698 -0.0012590458 -10.01073 0 1344300 -10.01073 -10.01073 -0.00018279352 0.00019796527 -0.00054257068 -0.00020377516 -10.01073 0 1344371 -10.01073 -10.01073 0.00055511133 -4.9661773e-05 0.00071974255 0.00099525322 -10.01073 0 Loop time of 6.51919 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0103310471 -10.0107297891 -10.0107297891 Force two-norm initial, final = 0.0727135 3.25618e-06 Force max component initial, final = 0.0700792 2.60999e-06 Final line search alpha, max atom move = 1 2.60999e-06 Iterations, force evaluations = 845 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3133 | 6.3133 | 6.3133 | 0.0 | 96.84 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 0.28 Comm | 0.04615 | 0.04615 | 0.04615 | 0.0 | 0.71 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.02 Other | | 0.1401 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 1344371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344371 -10.014618 -10.014618 -7.2796265 2.8101105 -3.0161836 -21.632806 -10.014618 0 1344400 -10.014855 -10.014855 0.15368104 2.4366507 -3.3604202 1.3848127 -10.014855 0 1344500 -10.014875 -10.014875 -0.38166088 0.19301333 -0.50954891 -0.82844707 -10.014875 0 1344600 -10.014878 -10.014878 -0.14800284 0.065929412 -0.15873978 -0.35119815 -10.014878 0 1344700 -10.01488 -10.01488 -0.093715045 0.055335113 -0.042952069 -0.29352818 -10.01488 0 1344800 -10.014881 -10.014881 -0.0036734694 0.0050571738 0.033860307 -0.049937889 -10.014881 0 1344900 -10.014881 -10.014881 -0.0060703615 -0.011727593 0.0023799342 -0.008863426 -10.014881 0 1345000 -10.014881 -10.014881 1.1882293e-05 1.8256619e-06 7.645289e-06 2.6175929e-05 -10.014881 0 1345076 -10.014881 -10.014881 1.4677797e-07 4.7468503e-06 -1.3639753e-06 -2.9425411e-06 -10.014881 0 Loop time of 5.38072 on 1 procs for 705 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 = -10.0146182873 -10.0148809616 -10.0148809616 Force two-norm initial, final = 0.0590884 1.87752e-08 Force max component initial, final = 0.0567057 1.24374e-08 Final line search alpha, max atom move = 0.5 6.2187e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.205 | 5.205 | 5.205 | 0.0 | 96.73 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 0.38 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.72 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.02 Other | | 0.1157 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1345076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345076 -10.017119 -10.017119 -4.438927 2.0318095 -2.5783523 -12.770238 -10.017119 0 1345100 -10.017198 -10.017198 1.2316283 -0.072225579 3.75325 0.013860621 -10.017198 0 1345200 -10.017206 -10.017206 0.029950456 0.046967035 0.026298293 0.01658604 -10.017206 0 1345300 -10.017206 -10.017206 0.00083156371 0.0014360762 0.00027304107 0.00078557387 -10.017206 0 1345400 -10.017206 -10.017206 0.00032106113 -7.9238897e-05 0.00098057167 6.1850631e-05 -10.017206 0 1345500 -10.017206 -10.017206 9.727806e-05 0.00011684307 0.00023829806 -6.3306944e-05 -10.017206 0 1345600 -10.017206 -10.017206 -1.060451e-05 -7.6026746e-06 -3.3573966e-05 9.3631117e-06 -10.017206 0 1345700 -10.017206 -10.017206 2.5970722e-06 -5.5744439e-06 2.1442765e-05 -8.0771047e-06 -10.017206 0 1345782 -10.017206 -10.017206 -1.3925157e-08 4.1939744e-09 -2.4845804e-08 -2.1123641e-08 -10.017206 0 Loop time of 5.55211 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 = -10.0171193272 -10.0172055896 -10.0172055896 Force two-norm initial, final = 0.0353151 8.06235e-09 Force max component initial, final = 0.0334648 1.46599e-09 Final line search alpha, max atom move = 0.5 7.32996e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3802 | 5.3802 | 5.3802 | 0.0 | 96.90 Neigh | 0.013077 | 0.013077 | 0.013077 | 0.0 | 0.24 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.70 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.02 Other | | 0.1188 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1345782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345782 -10.017045 -10.017045 0.36141572 1.5254553 -1.2410346 0.7998265 -10.017045 0 1345800 -10.017045 -10.017045 0.040063953 0.074826291 0.035500665 0.0098649022 -10.017045 0 1345900 -10.017045 -10.017045 0.017008962 0.01270055 0.016201861 0.022124476 -10.017045 0 1346000 -10.017045 -10.017045 -0.010900862 -0.011310438 -0.013652005 -0.0077401419 -10.017045 0 1346100 -10.017045 -10.017045 0.00083321988 0.00075855492 0.0010805122 0.00066059257 -10.017045 0 1346200 -10.017045 -10.017045 -0.00054986296 -0.001518357 0.00070284445 -0.00083407637 -10.017045 0 1346300 -10.017045 -10.017045 -0.00017189952 -8.6552276e-05 -0.00023390634 -0.00019523994 -10.017045 0 1346400 -10.017045 -10.017045 -2.9793543e-05 -8.0630119e-06 -2.6409167e-05 -5.4908451e-05 -10.017045 0 1346488 -10.017045 -10.017045 5.070566e-11 4.611417e-07 -4.307286e-08 -4.1791673e-07 -10.017045 0 Loop time of 5.48336 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 = -10.0170448531 -10.0170452767 -10.0170452767 Force two-norm initial, final = 0.00558014 2.07296e-08 Force max component initial, final = 0.00399685 4.34638e-09 Final line search alpha, max atom move = 0.5 2.17319e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3277 | 5.3277 | 5.3277 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 0.69 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1171 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1346488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346488 -10.01423 -10.01423 5.4474884 0.59884303 0.14634786 15.597274 -10.01423 0 1346500 -10.014323 -10.014323 -0.93362995 -2.4889641 -0.9538792 0.64195342 -10.014323 0 1346600 -10.014347 -10.014347 -0.0037500336 -0.28848473 0.091024767 0.18620986 -10.014347 0 1346700 -10.014347 -10.014347 -0.0033241622 0.014455037 -0.022292297 -0.0021352266 -10.014347 0 1346800 -10.014347 -10.014347 -0.027907212 -0.04487351 -0.050975803 0.012127676 -10.014347 0 1346900 -10.014347 -10.014347 0.00044321151 0.0026562232 0.0015348466 -0.0028614352 -10.014347 0 1346974 -10.014347 -10.014347 0.00023696266 0.0002295049 0.00014709201 0.00033429109 -10.014347 0 Loop time of 3.81824 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0142295024 -10.0143466471 -10.0143466471 Force two-norm initial, final = 0.0418769 1.42463e-06 Force max component initial, final = 0.0408669 8.75847e-07 Final line search alpha, max atom move = 1 8.75847e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7004 | 3.7004 | 3.7004 | 0.0 | 96.91 Neigh | 0.0090494 | 0.0090494 | 0.0090494 | 0.0 | 0.24 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.70 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.01 Other | | 0.08143 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 1346974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346974 -10.009344 -10.009344 9.3999734 -0.59020561 1.2815641 27.508562 -10.009344 0 1347000 -10.009666 -10.009666 -1.7298839 -1.5960737 -1.143011 -2.450567 -10.009666 0 1347100 -10.009701 -10.009701 0.067734743 0.10122334 0.17804124 -0.076060354 -10.009701 0 1347200 -10.009701 -10.009701 -0.01616051 -0.024172176 -0.044432282 0.020122928 -10.009701 0 1347300 -10.009701 -10.009701 0.0029475714 0.041030272 -0.0024723034 -0.029715255 -10.009701 0 1347400 -10.009701 -10.009701 -0.00012069752 -0.00025050163 -0.00033817371 0.00022658279 -10.009701 0 1347433 -10.009701 -10.009701 -0.00038590192 -0.00033657224 -0.00023856556 -0.00058256796 -10.009701 0 Loop time of 3.56482 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0093441377 -10.0097012147 -10.0097012147 Force two-norm initial, final = 0.073957 1.91118e-06 Force max component initial, final = 0.0720897 1.52659e-06 Final line search alpha, max atom move = 1 1.52659e-06 Iterations, force evaluations = 459 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4496 | 3.4496 | 3.4496 | 0.0 | 96.77 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 0.36 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 0.70 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.02 Other | | 0.07673 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1347433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347433 -10.003431 -10.003431 11.926662 -1.5478106 2.1095697 35.218227 -10.003431 0 1347500 -10.003975 -10.003975 -0.61677668 -0.67336902 -0.61531205 -0.56164897 -10.003975 0 1347600 -10.003989 -10.003989 0.11365224 0.14017359 0.097187045 0.10359608 -10.003989 0 1347700 -10.003989 -10.003989 0.019483568 0.05139397 0.018728219 -0.011671483 -10.003989 0 1347800 -10.003989 -10.003989 0.00061950818 0.0011251715 0.00072440011 8.952954e-06 -10.003989 0 1347900 -10.003989 -10.003989 7.2023029e-05 -0.0013882651 -0.0002596477 0.0018639818 -10.003989 0 1348000 -10.003989 -10.003989 -0.00010403689 -8.7435694e-05 -4.8645292e-05 -0.00017602969 -10.003989 0 1348100 -10.003989 -10.003989 2.5942757e-07 4.4773061e-07 3.621608e-07 -3.1608711e-08 -10.003989 0 1348142 -10.003989 -10.003989 1.7440356e-10 5.5673543e-09 7.8670674e-09 -1.2911211e-08 -10.003989 0 Loop time of 5.50867 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0034309258 -10.0039891339 -10.0039891339 Force two-norm initial, final = 0.0947902 1.33638e-10 Force max component initial, final = 0.0923241 3.4493e-11 Final line search alpha, max atom move = 0.5 1.72465e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.329 | 5.329 | 5.329 | 0.0 | 96.74 Neigh | 0.020907 | 0.020907 | 0.020907 | 0.0 | 0.38 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 0.71 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.02 Other | | 0.1184 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1348142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348142 -9.9973649 -9.9973649 12.497741 -2.612889 2.3653821 37.740729 -9.9973649 0 1348200 -9.9979793 -9.9979793 -0.35032826 0.036766804 -0.29271144 -0.79504013 -9.9979793 0 1348300 -9.9979946 -9.9979946 -0.046778983 -0.0317859 -0.057680478 -0.050870571 -9.9979946 0 1348400 -9.9979948 -9.9979948 0.017971761 -0.013613749 0.12211095 -0.054581918 -9.9979948 0 1348500 -9.9979948 -9.9979948 -0.0029485324 -0.0011406394 0.001788771 -0.0094937289 -9.9979948 0 1348600 -9.9979948 -9.9979948 -0.001390363 -0.00011079411 0.00077870744 -0.0048390023 -9.9979948 0 1348700 -9.9979948 -9.9979948 -1.7107972e-05 -2.361588e-05 -2.8658516e-05 9.5047962e-07 -9.9979948 0 1348800 -9.9979948 -9.9979948 -6.2857403e-06 -9.8834784e-06 -1.5005644e-05 6.0319012e-06 -9.9979948 0 1348848 -9.9979948 -9.9979948 1.1806636e-09 -8.3055765e-09 1.1943883e-08 -9.631555e-11 -9.9979948 0 Loop time of 5.47817 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 = -9.99736493484 -9.99799484143 -9.99799484143 Force two-norm initial, final = 0.10175 2.74433e-10 Force max component initial, final = 0.0989783 6.07838e-11 Final line search alpha, max atom move = 0.5 3.03919e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2928 | 5.2928 | 5.2928 | 0.0 | 96.62 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 0.49 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 0.72 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.1181 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1348848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348848 -9.9916655 -9.9916655 12.336894 -2.5686422 2.3666883 37.212636 -9.9916655 0 1348900 -9.9922407 -9.9922407 0.020413114 -0.092530857 -0.16241694 0.31618714 -9.9922407 0 1349000 -9.9922613 -9.9922613 -0.050859104 -0.0017689079 -0.071711952 -0.079096452 -9.9922613 0 1349100 -9.9922615 -9.9922615 0.0018737974 -0.00067467838 -0.0032864538 0.0095825243 -9.9922615 0 1349200 -9.9922615 -9.9922615 0.00035436031 -0.0043653214 0.0051180291 0.00031037314 -9.9922615 0 1349300 -9.9922615 -9.9922615 -0.011737743 -0.014797765 -0.012338997 -0.008076466 -9.9922615 0 1349400 -9.9922615 -9.9922615 0.00039911815 0.00024297687 8.3193582e-05 0.00087118399 -9.9922615 0 1349500 -9.9922615 -9.9922615 -1.3990703e-05 7.1493009e-06 2.2365381e-05 -7.148679e-05 -9.9922615 0 1349554 -9.9922615 -9.9922615 3.4116104e-08 4.9269072e-07 -4.9753947e-07 1.0719706e-07 -9.9922615 0 Loop time of 5.31016 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 = -9.99166554671 -9.99226151685 -9.99226151685 Force two-norm initial, final = 0.100286 6.86013e-08 Force max component initial, final = 0.0976378 1.60122e-08 Final line search alpha, max atom move = 0.5 8.00609e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1381 | 5.1381 | 5.1381 | 0.0 | 96.76 Neigh | 0.018412 | 0.018412 | 0.018412 | 0.0 | 0.35 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.02 Other | | 0.1146 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1349554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349554 -9.986599 -9.986599 11.150695 -2.9095607 2.15479 34.206856 -9.986599 0 1349600 -9.9870743 -9.9870743 -0.17748766 -1.6034581 -0.6214022 1.6923973 -9.9870743 0 1349700 -9.9870956 -9.9870956 -0.095906319 -0.081610924 -0.066236336 -0.1398717 -9.9870956 0 1349800 -9.9870959 -9.9870959 -0.0041252682 0.021578603 0.036416551 -0.070370959 -9.9870959 0 1349900 -9.9870961 -9.9870961 0.057871147 0.090027164 0.08721367 -0.0036273934 -9.9870961 0 1350000 -9.9870961 -9.9870961 -0.0098275545 -0.024482431 0.021084416 -0.026084649 -9.9870961 0 1350100 -9.9870961 -9.9870961 -0.00042398239 0.0076421411 -0.0085565226 -0.00035756569 -9.9870961 0 1350200 -9.9870961 -9.9870961 0.00035838911 -0.00014505613 0.00051809641 0.00070212707 -9.9870961 0 1350300 -9.9870961 -9.9870961 0.00018158622 7.8058445e-05 0.00045909978 7.6004374e-06 -9.9870961 0 Loop time of 5.84196 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 = -9.98659896978 -9.98709609197 -9.98709609197 Force two-norm initial, final = 0.0922643 1.28619e-06 Force max component initial, final = 0.0897925 1.20559e-06 Final line search alpha, max atom move = 1 1.20559e-06 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6554 | 5.6554 | 5.6554 | 0.0 | 96.81 Neigh | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.32 Comm | 0.041236 | 0.041236 | 0.041236 | 0.0 | 0.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.02 Other | | 0.1255 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1350300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350300 -9.9822764 -9.9822764 9.553519 -2.7056544 1.8717898 29.494421 -9.9822764 0 1350400 -9.9826481 -9.9826481 -0.30471453 -0.23321562 0.063754025 -0.74468201 -9.9826481 0 1350500 -9.9826514 -9.9826514 -0.029575582 0.00086328209 0.049190511 -0.13878054 -9.9826514 0 1350600 -9.9826515 -9.9826515 -0.05564801 -0.042367139 -0.14759816 0.023021265 -9.9826515 0 1350700 -9.9826516 -9.9826516 -0.0076737753 -0.013054661 -0.013209497 0.0032428328 -9.9826516 0 1350800 -9.9826516 -9.9826516 0.0062956705 0.0028548949 -0.00041089916 0.016443016 -9.9826516 0 1350900 -9.9826516 -9.9826516 0.00087984898 0.0014574139 0.002010334 -0.00082820092 -9.9826516 0 1351000 -9.9826516 -9.9826516 -9.0633154e-05 -8.7893503e-05 -0.00010322698 -8.0778978e-05 -9.9826516 0 1351006 -9.9826516 -9.9826516 -7.6100177e-08 -9.9933485e-07 7.9742962e-07 -2.6395292e-08 -9.9826516 0 Loop time of 5.42327 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 = -9.98227641206 -9.98265161233 -9.98265161233 Force two-norm initial, final = 0.0796237 6.84552e-08 Force max component initial, final = 0.0774556 1.45376e-08 Final line search alpha, max atom move = 0.5 7.2688e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2487 | 5.2487 | 5.2487 | 0.0 | 96.78 Neigh | 0.018156 | 0.018156 | 0.018156 | 0.0 | 0.33 Comm | 0.038691 | 0.038691 | 0.038691 | 0.0 | 0.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.02 Other | | 0.1167 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1351006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351006 -9.978724 -9.978724 7.8058284 -2.4558864 1.5364952 24.336876 -9.978724 0 1351100 -9.9789822 -9.9789822 0.07122766 0.14126678 0.06773682 0.0046793785 -9.9789822 0 1351200 -9.978983 -9.978983 0.064029443 0.067213248 0.0013258269 0.12354925 -9.978983 0 1351300 -9.9789831 -9.9789831 -0.018069452 0.012938755 -0.0018662016 -0.06528091 -9.9789831 0 1351400 -9.9789831 -9.9789831 0.0089162901 0.011246667 0.0090864361 0.0064157676 -9.9789831 0 1351500 -9.9789831 -9.9789831 0.0018543144 -1.7288908e-06 0.0038212646 0.0017434076 -9.9789831 0 1351600 -9.9789831 -9.9789831 0.00079033365 0.0015591185 0.00089021796 -7.8335477e-05 -9.9789831 0 1351700 -9.9789831 -9.9789831 0.00013455687 0.00058269038 -6.8824227e-05 -0.00011019553 -9.9789831 0 1351800 -9.9789831 -9.9789831 0.00010798573 -7.0178038e-05 0.00028812468 0.00010601054 -9.9789831 0 1351804 -9.9789831 -9.9789831 3.0023517e-06 -1.4564509e-05 2.0361884e-05 3.209681e-06 -9.9789831 0 Loop time of 6.08461 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97872397474 -9.97898314259 -9.97898314259 Force two-norm initial, final = 0.0657661 1.20683e-07 Force max component initial, final = 0.0639357 5.35083e-08 Final line search alpha, max atom move = 1 5.35083e-08 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8916 | 5.8916 | 5.8916 | 0.0 | 96.83 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 0.31 Comm | 0.043168 | 0.043168 | 0.043168 | 0.0 | 0.71 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.02 Other | | 0.1297 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 1351804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351804 -9.9759441 -9.9759441 6.1497062 -1.9808631 1.1980523 19.231929 -9.9759441 0 1351900 -9.976102 -9.976102 -0.047217267 -0.17546706 0.60739256 -0.5735773 -9.976102 0 1352000 -9.9761042 -9.9761042 0.30449461 0.26642553 0.4199417 0.22711661 -9.9761042 0 1352100 -9.9761051 -9.9761051 0.14329926 0.18192773 0.059490862 0.18847918 -9.9761051 0 1352200 -9.9761065 -9.9761065 -0.23084054 -0.18969746 -0.20890941 -0.29391475 -9.9761065 0 1352300 -9.9761065 -9.9761065 0.0029334438 0.0042331995 0.0030301521 0.0015369798 -9.9761065 0 1352388 -9.9761065 -9.9761065 8.313665e-06 3.7526851e-05 4.4326944e-05 -5.6912801e-05 -9.9761065 0 Loop time of 4.54865 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9759441355 -9.97610648418 -9.97610648418 Force two-norm initial, final = 0.0519672 2.50326e-07 Force max component initial, final = 0.0505406 1.49564e-07 Final line search alpha, max atom move = 1 1.49564e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4012 | 4.4012 | 4.4012 | 0.0 | 96.76 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 0.34 Comm | 0.03263 | 0.03263 | 0.03263 | 0.0 | 0.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.02 Other | | 0.0983 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 1352388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352388 -9.973925 -9.973925 4.513408 -1.4543348 0.89006556 14.104493 -9.973925 0 1352400 -9.9739946 -9.9739946 -0.76329545 -0.67138385 -1.055862 -0.56264053 -9.9739946 0 1352500 -9.9740123 -9.9740123 0.093069748 0.053681687 0.17951665 0.046010909 -9.9740123 0 1352600 -9.9740123 -9.9740123 0.0030951291 0.0071496714 0.022724742 -0.020589026 -9.9740123 0 1352700 -9.9740123 -9.9740123 0.004503355 0.011130068 0.0016231607 0.00075683623 -9.9740123 0 1352800 -9.9740123 -9.9740123 -1.147222e-05 0.00019934876 0.00029403505 -0.00052780048 -9.9740123 0 1352900 -9.9740123 -9.9740123 1.2110316e-05 -0.0001081698 -4.3317046e-05 0.00018781779 -9.9740123 0 1353000 -9.9740123 -9.9740123 -2.8678297e-07 2.2206221e-05 4.9286691e-05 -7.2353261e-05 -9.9740123 0 1353094 -9.9740123 -9.9740123 -2.7331211e-09 -3.9743698e-09 -9.2669455e-10 -3.2982989e-09 -9.9740123 0 Loop time of 5.51975 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 = -9.97392499041 -9.97401234708 -9.97401234708 Force two-norm initial, final = 0.0381009 5.86759e-10 Force max component initial, final = 0.0370756 1.16871e-10 Final line search alpha, max atom move = 0.5 5.84357e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3491 | 5.3491 | 5.3491 | 0.0 | 96.91 Neigh | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.20 Comm | 0.03891 | 0.03891 | 0.03891 | 0.0 | 0.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.02 Other | | 0.1196 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1353094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353094 -9.9726559 -9.9726559 2.755488 -1.0280657 0.52282039 8.7717092 -9.9726559 0 1353100 -9.9726791 -9.9726791 -0.79776338 0.10714489 0.89998847 -3.4004235 -9.9726791 0 1353200 -9.9726904 -9.9726904 0.2403462 0.06110366 0.30147682 0.35845812 -9.9726904 0 1353300 -9.9726906 -9.9726906 -0.022861392 -0.023991153 0.072756696 -0.11734972 -9.9726906 0 1353400 -9.9726907 -9.9726907 -0.022070318 -0.008414405 -0.062485197 0.0046886468 -9.9726907 0 1353500 -9.9726907 -9.9726907 0.010767342 -0.0013281256 0.01066244 0.022967712 -9.9726907 0 1353600 -9.9726907 -9.9726907 -0.0020592407 -0.0033960196 -0.0012919362 -0.0014897664 -9.9726907 0 1353700 -9.9726907 -9.9726907 0.00025936664 0.00055101906 0.00048135852 -0.00025427766 -9.9726907 0 1353800 -9.9726907 -9.9726907 1.5444325e-05 3.5791454e-05 -7.637382e-06 1.8178903e-05 -9.9726907 0 1353900 -9.9726907 -9.9726907 4.6629833e-07 6.4354419e-07 4.1600685e-07 3.3934394e-07 -9.9726907 0 1354000 -9.9726907 -9.9726907 9.0418759e-08 4.7856996e-08 1.3574524e-07 8.7654038e-08 -9.9726907 0 1354050 -9.9726907 -9.9726907 2.1051252e-09 1.2263349e-09 3.0113175e-09 2.0777232e-09 -9.9726907 0 Loop time of 7.35126 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 = -9.97265590574 -9.97269067581 -9.97269067581 Force two-norm initial, final = 0.0237343 1.70149e-11 Force max component initial, final = 0.0230621 7.91808e-12 Final line search alpha, max atom move = 1 7.91808e-12 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1323 | 7.1323 | 7.1323 | 0.0 | 97.02 Neigh | 0.007035 | 0.007035 | 0.007035 | 0.0 | 0.10 Comm | 0.051378 | 0.051378 | 0.051378 | 0.0 | 0.70 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.1592 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1354050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354050 -9.9721242 -9.9721242 1.2735931 -0.25114692 0.30294351 3.7689826 -9.9721242 0 1354100 -9.9721305 -9.9721305 -0.036063125 -0.075718226 -0.062445659 0.029974509 -9.9721305 0 1354200 -9.9721307 -9.9721307 -0.023366158 -0.0236241 -0.018518356 -0.027956016 -9.9721307 0 1354300 -9.9721307 -9.9721307 0.00020002292 0.00024608672 0.00022765037 0.00012633166 -9.9721307 0 1354400 -9.9721307 -9.9721307 -1.7088892e-05 -2.829772e-05 -3.4893017e-05 1.1924061e-05 -9.9721307 0 1354405 -9.9721307 -9.9721307 -2.2312452e-08 -2.4142866e-09 -4.3310615e-08 -2.1212456e-08 -9.9721307 0 Loop time of 2.73433 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97212421716 -9.97213067922 -9.97213067922 Force two-norm initial, final = 0.0101642 6.62501e-09 Force max component initial, final = 0.00991043 1.3562e-09 Final line search alpha, max atom move = 0.5 6.78102e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.651 | 2.651 | 2.651 | 0.0 | 96.95 Neigh | 0.004674 | 0.004674 | 0.004674 | 0.0 | 0.17 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 0.70 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Other | | 0.05892 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1354405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354405 -9.9723219 -9.9723219 -0.32100077 0.27325079 -0.072002752 -1.1642503 -9.9723219 0 1354500 -9.9723225 -9.9723225 0.0018646765 0.0071213455 0.006825427 -0.0083527429 -9.9723225 0 1354600 -9.9723225 -9.9723225 0.00026718097 0.000276219 0.00033499674 0.00019032717 -9.9723225 0 1354693 -9.9723225 -9.9723225 0.00034537459 0.00037425971 0.00016523024 0.00049663381 -9.9723225 0 Loop time of 2.20589 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97232187849 -9.97232253071 -9.97232253071 Force two-norm initial, final = 0.0032142 1.69635e-06 Force max component initial, final = 0.00306154 1.30596e-06 Final line search alpha, max atom move = 1 1.30596e-06 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1424 | 2.1424 | 2.1424 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 0.70 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.0477 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1354693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354693 -9.9732513 -9.9732513 -2.0052468 0.53319739 -0.39966187 -6.149276 -9.9732513 0 1354700 -9.973263 -9.973263 0.091400045 0.22405721 -0.25994246 0.31008538 -9.973263 0 1354800 -9.9732684 -9.9732684 0.023679082 -0.29610248 -0.11881154 0.48595127 -9.9732684 0 1354900 -9.9732687 -9.9732687 0.11813831 0.14613317 0.093934762 0.11434701 -9.9732687 0 1355000 -9.9732687 -9.9732687 0.0015153159 0.021801844 -0.0050216147 -0.012234282 -9.9732687 0 1355100 -9.9732687 -9.9732687 0.0021686981 0.0019225157 0.0020942809 0.0024892976 -9.9732687 0 1355200 -9.9732687 -9.9732687 -0.00025315017 -0.00046429261 -0.00041740124 0.00012224334 -9.9732687 0 1355300 -9.9732687 -9.9732687 -1.3300446e-06 -8.5964882e-07 -8.0422883e-07 -2.3262561e-06 -9.9732687 0 1355400 -9.9732687 -9.9732687 -3.0829899e-08 -2.0275204e-07 -7.6774957e-08 1.870373e-07 -9.9732687 0 1355500 -9.9732687 -9.9732687 -7.992054e-09 2.6471468e-08 -2.1661003e-08 -2.8786627e-08 -9.9732687 0 1355501 -9.9732687 -9.9732687 1.2221145e-08 1.8100765e-08 5.2230715e-09 1.3339598e-08 -9.9732687 0 Loop time of 6.14665 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 = -9.97325130511 -9.97326874268 -9.97326874268 Force two-norm initial, final = 0.0165805 6.19373e-11 Force max component initial, final = 0.01617 4.75928e-11 Final line search alpha, max atom move = 1 4.75928e-11 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9663 | 5.9663 | 5.9663 | 0.0 | 97.07 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.04 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 0.70 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.02 Other | | 0.1338 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1355501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355501 -9.9749227 -9.9749227 -3.367375 1.1743338 -0.60998258 -10.666476 -9.9749227 0 1355600 -9.9749778 -9.9749778 -0.012059863 -0.020063593 0.0068441962 -0.022960192 -9.9749778 0 1355700 -9.9749778 -9.9749778 -0.019355506 -0.017707282 -0.008268392 -0.032090844 -9.9749778 0 1355800 -9.9749778 -9.9749778 -0.00048480989 -3.1218407e-05 -0.00069874657 -0.00072446469 -9.9749778 0 1355856 -9.9749778 -9.9749778 -2.6497062e-08 -3.5573008e-06 3.7998077e-06 -3.2199807e-07 -9.9749778 0 Loop time of 2.72534 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 = -9.97492271281 -9.97497784324 -9.97497784324 Force two-norm initial, final = 0.0288337 5.05891e-08 Force max component initial, final = 0.0280458 9.98955e-09 Final line search alpha, max atom move = 0.5 4.99478e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6428 | 2.6428 | 2.6428 | 0.0 | 96.97 Neigh | 0.0043399 | 0.0043399 | 0.0043399 | 0.0 | 0.16 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 0.70 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Other | | 0.05862 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1355856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355856 -9.9773455 -9.9773455 -4.8552306 1.552411 -0.92712192 -15.190981 -9.9773455 0 1355900 -9.9774564 -9.9774564 0.94583294 4.1308801 0.22785226 -1.5212335 -9.9774564 0 1356000 -9.9774596 -9.9774596 -0.0030488128 0.076177266 -0.015702974 -0.069620731 -9.9774596 0 1356100 -9.9774597 -9.9774597 0.05433814 0.041817739 0.065838785 0.055357897 -9.9774597 0 1356200 -9.9774597 -9.9774597 -0.0017571391 -0.04118997 0.009972468 0.025946084 -9.9774597 0 1356262 -9.9774597 -9.9774597 0.0020122926 0.002074954 0.0020753578 0.0018865658 -9.9774597 0 Loop time of 3.11963 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97734553936 -9.97745972061 -9.97745972061 Force two-norm initial, final = 0.0410412 9.58371e-06 Force max component initial, final = 0.039936 5.45485e-06 Final line search alpha, max atom move = 1 5.45485e-06 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0229 | 3.0229 | 3.0229 | 0.0 | 96.90 Neigh | 0.0080779 | 0.0080779 | 0.0080779 | 0.0 | 0.26 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.70 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.01 Other | | 0.06629 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1356262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356262 -9.9805341 -9.9805341 -6.2042287 1.8718671 -1.0996094 -19.384944 -9.9805341 0 1356300 -9.9807172 -9.9807172 0.32927695 -0.70449656 1.7605754 -0.068247953 -9.9807172 0 1356400 -9.9807261 -9.9807261 -0.11860675 -0.2141221 0.001835077 -0.14353323 -9.9807261 0 1356500 -9.9807262 -9.9807262 -0.02152294 -0.054233107 -0.075593012 0.0652573 -9.9807262 0 1356600 -9.9807262 -9.9807262 -0.029504324 -0.015764924 -0.04855817 -0.024189878 -9.9807262 0 1356700 -9.9807262 -9.9807262 -0.0046740637 -0.0052450593 -0.0052277729 -0.0035493588 -9.9807262 0 1356800 -9.9807262 -9.9807262 0.0017271428 0.0012959199 0.00038134549 0.0035041631 -9.9807262 0 1356900 -9.9807262 -9.9807262 -6.1226887e-06 1.9500475e-05 6.6739854e-05 -0.0001046084 -9.9807262 0 1356968 -9.9807262 -9.9807262 -8.3661259e-08 2.3002329e-08 -1.7408126e-07 -9.9904847e-08 -9.9807262 0 Loop time of 5.41483 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 = -9.9805340975 -9.98072623072 -9.98072623072 Force two-norm initial, final = 0.0523458 1.29291e-08 Force max component initial, final = 0.0509501 3.0059e-09 Final line search alpha, max atom move = 0.5 1.50295e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2429 | 5.2429 | 5.2429 | 0.0 | 96.83 Neigh | 0.015593 | 0.015593 | 0.015593 | 0.0 | 0.29 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.71 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.02 Other | | 0.117 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1356968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356968 -9.9844942 -9.9844942 -7.5262415 2.2117124 -1.3519179 -23.438519 -9.9844942 0 1357000 -9.9847575 -9.9847575 1.4442945 2.1633202 -0.78443025 2.9539936 -9.9847575 0 1357100 -9.9847809 -9.9847809 -0.14953631 -0.24554796 0.19243673 -0.39549771 -9.9847809 0 1357200 -9.9847812 -9.9847812 -0.020550668 0.029480561 -0.17747935 0.086346787 -9.9847812 0 1357300 -9.9847813 -9.9847813 0.018873715 0.016927191 0.022889417 0.016804536 -9.9847813 0 1357400 -9.9847813 -9.9847813 -0.0022538023 -0.00099962732 -0.0044157808 -0.0013459987 -9.9847813 0 1357500 -9.9847813 -9.9847813 -0.002232534 -0.005006603 -0.0026780283 0.00098702912 -9.9847813 0 1357600 -9.9847813 -9.9847813 -0.0014963573 0.00070474687 -0.0013115906 -0.0038822281 -9.9847813 0 1357700 -9.9847813 -9.9847813 0.00085109703 0.0013038634 0.0020255575 -0.00077612979 -9.9847813 0 1357800 -9.9847813 -9.9847813 0.00012384381 0.00013461946 -6.3153211e-06 0.0002432273 -9.9847813 0 1357900 -9.9847813 -9.9847813 -7.8136854e-08 5.9579675e-07 2.0714209e-07 -1.0373494e-06 -9.9847813 0 1357909 -9.9847813 -9.9847813 4.2365487e-08 1.7757964e-07 1.6609498e-07 -2.1657816e-07 -9.9847813 0 Loop time of 7.24497 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 = -9.98449420211 -9.9847813382 -9.9847813382 Force two-norm initial, final = 0.0632804 1.04198e-09 Force max component initial, final = 0.0615862 5.6908e-10 Final line search alpha, max atom move = 1 5.6908e-10 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0185 | 7.0185 | 7.0185 | 0.0 | 96.87 Neigh | 0.015908 | 0.015908 | 0.015908 | 0.0 | 0.22 Comm | 0.051384 | 0.051384 | 0.051384 | 0.0 | 0.71 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.02 Other | | 0.1578 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1357909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357909 -9.9892024 -9.9892024 -8.8555804 2.2520558 -1.6341022 -27.184695 -9.9892024 0 1358000 -9.9895916 -9.9895916 0.22514883 -0.045638508 0.00088427703 0.72020072 -9.9895916 0 1358100 -9.9895931 -9.9895931 0.068001334 -0.15768379 0.085163914 0.27652388 -9.9895931 0 1358200 -9.9895935 -9.9895935 0.016390817 0.022811392 0.019351064 0.0070099935 -9.9895935 0 1358300 -9.9895935 -9.9895935 -0.011034039 -0.021016267 0.010533427 -0.022619277 -9.9895935 0 1358352 -9.9895935 -9.9895935 0.00071200804 0.00079704803 0.00066854812 0.00067042798 -9.9895935 0 Loop time of 3.43951 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 = -9.9892024125 -9.98959351953 -9.98959351953 Force two-norm initial, final = 0.0733189 3.52937e-06 Force max component initial, final = 0.0714043 2.09256e-06 Final line search alpha, max atom move = 1 2.09256e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3097 | 3.3097 | 3.3097 | 0.0 | 96.23 Neigh | 0.029759 | 0.029759 | 0.029759 | 0.0 | 0.87 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 0.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.02 Other | | 0.07389 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1358352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358352 -9.994577 -9.994577 -9.8345638 2.4437748 -1.7809546 -30.166512 -9.994577 0 1358400 -9.9950431 -9.9950431 0.14528718 0.11075019 0.15735358 0.16775776 -9.9950431 0 1358500 -9.9950642 -9.9950642 -0.027151062 0.017683912 -0.1176733 0.018536207 -9.9950642 0 1358600 -9.9950643 -9.9950643 0.0088097775 -0.018689621 0.091830176 -0.046711222 -9.9950643 0 1358700 -9.9950643 -9.9950643 -0.0056519547 -0.029358189 -0.0010165906 0.013418916 -9.9950643 0 1358800 -9.9950643 -9.9950643 -0.0054006534 -0.0045284925 -0.0047184144 -0.0069550534 -9.9950643 0 1358900 -9.9950643 -9.9950643 0.0010660735 0.0014398657 0.0011805864 0.00057776847 -9.9950643 0 1359000 -9.9950643 -9.9950643 -4.4132771e-05 -0.00019569545 -0.00015990453 0.00022320167 -9.9950643 0 1359058 -9.9950643 -9.9950643 -4.1298482e-09 -1.9048965e-08 1.2002894e-08 -5.3434735e-09 -9.9950643 0 Loop time of 5.44629 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 = -9.9945770041 -9.99506432902 -9.99506432902 Force two-norm initial, final = 0.0813308 1.68667e-08 Force max component initial, final = 0.0792042 3.10334e-09 Final line search alpha, max atom move = 0.5 1.55167e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2581 | 5.2581 | 5.2581 | 0.0 | 96.54 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 0.55 Comm | 0.039856 | 0.039856 | 0.039856 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.1171 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359058 -10.000419 -10.000419 -10.509738 2.0737961 -2.0292817 -31.573727 -10.000419 0 1359100 -10.000941 -10.000941 -2.7829568 -4.545702 -0.17286436 -3.6303041 -10.000941 0 1359200 -10.000971 -10.000971 0.052443699 0.13850243 0.0055740953 0.013254575 -10.000971 0 1359300 -10.000971 -10.000971 -0.021416325 0.016044696 -0.00090379396 -0.079389878 -10.000971 0 1359400 -10.000971 -10.000971 0.0036713818 0.0054084606 0.00044209046 0.0051635942 -10.000971 0 1359500 -10.000971 -10.000971 0.0031792756 -0.00074137037 0.0042385504 0.0060406469 -10.000971 0 1359600 -10.000971 -10.000971 0.00097833684 0.0019944105 -0.00094135972 0.0018819598 -10.000971 0 1359700 -10.000971 -10.000971 0.00017135014 -5.1852785e-05 0.00038159662 0.00018430658 -10.000971 0 1359785 -10.000971 -10.000971 1.0850683e-06 4.668957e-06 -3.9231973e-07 -1.0214325e-06 -10.000971 0 Loop time of 5.63911 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.000419287 -10.0009714415 -10.0009714415 Force two-norm initial, final = 0.0850843 8.40351e-08 Force max component initial, final = 0.0828622 1.85021e-08 Final line search alpha, max atom move = 0.5 9.25106e-09 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.438 | 5.438 | 5.438 | 0.0 | 96.43 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 0.64 Comm | 0.04154 | 0.04154 | 0.04154 | 0.0 | 0.74 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.02 Other | | 0.1222 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1359785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359785 -10.006361 -10.006361 -10.416559 1.6532425 -1.8481296 -31.054789 -10.006361 0 1359800 -10.006816 -10.006816 10.655361 13.319042 11.220431 7.4266103 -10.006816 0 1359900 -10.006899 -10.006899 0.10066716 -0.43477256 0.49045685 0.24631718 -10.006899 0 1360000 -10.0069 -10.0069 0.043479971 0.059444088 0.035165264 0.035830561 -10.0069 0 1360100 -10.0069 -10.0069 -4.4073393e-05 -0.0024261489 0.0033243635 -0.0010304348 -10.0069 0 1360113 -10.0069 -10.0069 0.00030719334 0.00023368689 0.00053821581 0.00014967731 -10.0069 0 Loop time of 2.62124 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0063609084 -10.0069002019 -10.0069002019 Force two-norm initial, final = 0.0836121 1.86552e-06 Force max component initial, final = 0.0814623 1.4113e-06 Final line search alpha, max atom move = 1 1.4113e-06 Iterations, force evaluations = 328 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5217 | 2.5217 | 2.5217 | 0.0 | 96.20 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 0.90 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.02 Other | | 0.05609 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1360113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360113 -10.01176 -10.01176 -9.4217083 0.84980131 -1.5734549 -27.541471 -10.01176 0 1360200 -10.012183 -10.012183 -0.27186523 -0.28140906 -0.14658341 -0.38760321 -10.012183 0 1360300 -10.012184 -10.012184 0.0062229222 -0.016374951 0.0008032498 0.034240468 -10.012184 0 1360400 -10.012184 -10.012184 -0.044596556 -0.028636806 0.012830469 -0.11798333 -10.012184 0 1360500 -10.012184 -10.012184 -0.0039886293 -0.0084350242 0.00092090388 -0.0044517676 -10.012184 0 1360600 -10.012184 -10.012184 0.0020447741 0.0018222787 0.00059018856 0.0037218551 -10.012184 0 1360700 -10.012184 -10.012184 4.1041265e-06 8.5041322e-06 2.0206738e-05 -1.6398491e-05 -10.012184 0 1360800 -10.012184 -10.012184 -1.1766373e-05 2.9628929e-05 -9.1058811e-06 -5.5822168e-05 -10.012184 0 1360819 -10.012184 -10.012184 -3.5063803e-09 1.621637e-09 -9.022422e-09 -3.1183561e-09 -10.012184 0 Loop time of 5.45836 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 = -10.0117600149 -10.0121838215 -10.0121838215 Force two-norm initial, final = 0.074073 5.1894e-09 Force max component initial, final = 0.0722143 1.44691e-09 Final line search alpha, max atom move = 0.5 7.23453e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2696 | 5.2696 | 5.2696 | 0.0 | 96.54 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 0.55 Comm | 0.03986 | 0.03986 | 0.03986 | 0.0 | 0.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.02 Other | | 0.1176 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1360819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360819 -10.015741 -10.015741 -6.7186374 0.11448256 -0.63686264 -19.633532 -10.015741 0 1360900 -10.015952 -10.015952 0.089653436 -0.19225601 0.51089543 -0.049679109 -10.015952 0 1361000 -10.015956 -10.015956 -0.070179781 0.080845671 0.098953268 -0.39033828 -10.015956 0 1361100 -10.015956 -10.015956 0.0093441102 0.042544455 0.023048833 -0.037560957 -10.015956 0 1361200 -10.015956 -10.015956 -0.00077303775 0.044187715 0.031937384 -0.078444213 -10.015956 0 1361300 -10.015956 -10.015956 0.0001671654 -7.5483224e-05 -0.00041038816 0.00098736758 -10.015956 0 1361400 -10.015956 -10.015956 -4.684033e-05 0.00019668839 7.9205547e-05 -0.00041641493 -10.015956 0 1361500 -10.015956 -10.015956 2.5299957e-05 3.4084282e-06 1.5222464e-05 5.7268979e-05 -10.015956 0 1361600 -10.015956 -10.015956 4.1819734e-06 7.238184e-06 7.2558912e-06 -1.9481549e-06 -10.015956 0 1361700 -10.015956 -10.015956 -2.8347349e-06 -7.5518376e-07 -6.6267799e-07 -7.0863429e-06 -10.015956 0 1361714 -10.015956 -10.015956 2.9295693e-07 -2.1398785e-06 -1.7427551e-06 4.7615043e-06 -10.015956 0 Loop time of 6.81714 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0157413664 -10.0159563507 -10.0159563507 Force two-norm initial, final = 0.0527497 1.49218e-08 Force max component initial, final = 0.0514599 1.24808e-08 Final line search alpha, max atom move = 1 1.24808e-08 Iterations, force evaluations = 895 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6118 | 6.6118 | 6.6118 | 0.0 | 96.99 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.16 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 0.70 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.1454 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 1361714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361714 -10.017395 -10.017395 -2.8047304 -0.95703806 0.5153474 -7.9725005 -10.017395 0 1361800 -10.017428 -10.017428 0.086371734 0.088157616 0.034043006 0.13691458 -10.017428 0 1361900 -10.017428 -10.017428 0.008720279 -0.065097614 0.065505423 0.025753028 -10.017428 0 1362000 -10.017428 -10.017428 0.010643259 0.03130698 -0.0031170913 0.0037398879 -10.017428 0 1362100 -10.017428 -10.017428 -0.01630885 -0.012216092 -0.052626314 0.015915856 -10.017428 0 1362200 -10.017428 -10.017428 0.0031682603 -0.0068789139 0.0031590585 0.013224636 -10.017428 0 1362300 -10.017428 -10.017428 0.0025249245 0.0027820841 0.00051263295 0.0042800564 -10.017428 0 1362400 -10.017428 -10.017428 0.00073996024 0.0010286202 0.00078963986 0.00040162069 -10.017428 0 1362420 -10.017428 -10.017428 -1.2133654e-06 2.1860742e-06 -3.6497484e-06 -2.1764221e-06 -10.017428 0 Loop time of 5.46735 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 = -10.0173949942 -10.0174282678 -10.0174282678 Force two-norm initial, final = 0.0215793 2.26275e-07 Force max component initial, final = 0.0208906 4.64513e-08 Final line search alpha, max atom move = 0.5 2.32257e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3082 | 5.3082 | 5.3082 | 0.0 | 97.09 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.04 Comm | 0.0379 | 0.0379 | 0.0379 | 0.0 | 0.69 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.02 Other | | 0.118 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1362420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362420 -10.016273 -10.016273 2.2368447 -1.8406634 2.0339806 6.5172169 -10.016273 0 1362500 -10.016294 -10.016294 0.040361675 0.084665173 0.020732815 0.015687039 -10.016294 0 1362600 -10.016295 -10.016295 0.041901374 0.026261014 0.035338698 0.064104408 -10.016295 0 1362700 -10.016295 -10.016295 0.00032066832 0.00068741378 0.00044289691 -0.00016830573 -10.016295 0 1362800 -10.016295 -10.016295 -0.00031002308 -0.00042932616 -0.00024003746 -0.00026070561 -10.016295 0 1362900 -10.016295 -10.016295 3.3694719e-06 3.2409513e-06 6.8767939e-06 -9.3295345e-09 -10.016295 0 1362948 -10.016295 -10.016295 -2.8684899e-07 -3.6154483e-07 -6.0681026e-07 1.0780813e-07 -10.016295 0 Loop time of 4.12341 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0162730615 -10.0162946101 -10.0162946101 Force two-norm initial, final = 0.0188992 1.9728e-09 Force max component initial, final = 0.0170755 1.58993e-09 Final line search alpha, max atom move = 1 1.58993e-09 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0015 | 4.0015 | 4.0015 | 0.0 | 97.04 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.09 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 0.69 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Other | | 0.08876 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362948 -10.012766 -10.012766 6.5916194 -2.6791452 3.0844274 19.369576 -10.012766 0 1363000 -10.012944 -10.012944 -0.02514933 1.2450821 -0.42296222 -0.89756785 -10.012944 0 1363100 -10.012949 -10.012949 -0.019535963 0.068389192 0.029960861 -0.15695794 -10.012949 0 1363200 -10.012949 -10.012949 0.030149427 0.027223311 0.046594516 0.016630454 -10.012949 0 1363300 -10.012949 -10.012949 0.00090633892 0.0021175371 -0.0016341476 0.0022356273 -10.012949 0 1363392 -10.012949 -10.012949 -0.00015129934 0.00022029397 0.00010190027 -0.00077609226 -10.012949 0 Loop time of 3.47097 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0127655087 -10.0129492321 -10.0129492321 Force two-norm initial, final = 0.0531032 2.17789e-06 Force max component initial, final = 0.0507537 2.03346e-06 Final line search alpha, max atom move = 1 2.03346e-06 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3627 | 3.3627 | 3.3627 | 0.0 | 96.88 Neigh | 0.008287 | 0.008287 | 0.008287 | 0.0 | 0.24 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 0.71 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.01 Other | | 0.07469 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 1363392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363392 -10.007838 -10.007838 9.4613984 -3.5925718 3.6932353 28.283532 -10.007838 0 1363400 -10.008092 -10.008092 -1.1846341 -0.14753342 -0.86230787 -2.5440611 -10.008092 0 1363500 -10.008212 -10.008212 0.057354836 0.2940386 -0.29044077 0.16846667 -10.008212 0 1363600 -10.008213 -10.008213 0.051247424 0.067454186 -0.079221137 0.16550922 -10.008213 0 1363700 -10.008213 -10.008213 -0.0060704491 0.0044359381 -0.020041868 -0.0026054171 -10.008213 0 1363800 -10.008213 -10.008213 -0.037901774 -0.042464378 -0.078653434 0.0074124915 -10.008213 0 1363900 -10.008213 -10.008213 0.0044860591 0.0044628182 0.0088668373 0.00012852166 -10.008213 0 1364000 -10.008213 -10.008213 -0.015376061 -0.01917131 -0.019818437 -0.0071384353 -10.008213 0 1364098 -10.008213 -10.008213 -3.3004922e-06 -6.1544081e-06 -3.8689863e-06 1.2191784e-07 -10.008213 0 Loop time of 5.46291 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 = -10.0078377067 -10.0082127598 -10.0082127598 Force two-norm initial, final = 0.0771413 5.30348e-07 Force max component initial, final = 0.0741278 1.10313e-07 Final line search alpha, max atom move = 0.5 5.51565e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2853 | 5.2853 | 5.2853 | 0.0 | 96.75 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 0.37 Comm | 0.039259 | 0.039259 | 0.039259 | 0.0 | 0.72 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Other | | 0.1172 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 1364098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364098 -10.002439 -10.002439 10.946538 -3.6618599 3.9341771 32.567296 -10.002439 0 1364100 -10.002467 -10.002467 -0.132514 2.100763 1.7044697 -4.2027747 -10.002467 0 1364200 -10.002913 -10.002913 -0.17771457 0.023485606 -0.22302756 -0.33360176 -10.002913 0 1364300 -10.00292 -10.00292 0.020857377 0.022341925 0.024361301 0.015868905 -10.00292 0 1364400 -10.00292 -10.00292 -0.021187582 -0.013502319 -0.023866117 -0.026194311 -10.00292 0 1364500 -10.00292 -10.00292 0.0068374067 0.01452642 0.016417477 -0.010431677 -10.00292 0 1364600 -10.00292 -10.00292 -0.0033238382 -0.0024037145 -0.0016711595 -0.0058966408 -10.00292 0 1364700 -10.00292 -10.00292 -6.0661849e-05 -0.00014615536 -0.00011663001 8.0799824e-05 -10.00292 0 1364800 -10.00292 -10.00292 -1.322187e-06 -1.6156249e-06 -1.5973094e-06 -7.5362664e-07 -10.00292 0 1364804 -10.00292 -10.00292 8.5686222e-10 -2.1311795e-07 1.9981647e-07 1.5872066e-08 -10.00292 0 Loop time of 5.41967 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 = -10.0024387042 -10.0029198445 -10.0029198445 Force two-norm initial, final = 0.0885601 5.7419e-09 Force max component initial, final = 0.0853832 1.44488e-09 Final line search alpha, max atom move = 0.5 7.22441e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.235 | 5.235 | 5.235 | 0.0 | 96.59 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 0.52 Comm | 0.039214 | 0.039214 | 0.039214 | 0.0 | 0.72 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.1164 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 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 : 1364804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364804 -10.00622 -10.00622 -6.4340228 -1.3122537 0.79683451 -18.786649 -10.00622 0 1364900 -10.006407 -10.006407 0.23957708 0.47634013 0.0042975752 0.23809353 -10.006407 0 1365000 -10.006408 -10.006408 0.029594448 0.089253587 -0.010931726 0.010461484 -10.006408 0 1365100 -10.006408 -10.006408 -0.0033356203 0.033049664 -0.03184656 -0.011209965 -10.006408 0 1365200 -10.006408 -10.006408 -0.014567682 -0.020577517 -0.050204202 0.027078672 -10.006408 0 1365300 -10.006408 -10.006408 -6.094062e-05 -0.0010329014 -0.00039361207 0.0012436916 -10.006408 0 1365400 -10.006408 -10.006408 0.00056510877 0.00030496572 0.0004964642 0.00089389639 -10.006408 0 1365500 -10.006408 -10.006408 9.1154098e-05 0.00021845109 0.00013596973 -8.0958525e-05 -10.006408 0 1365525 -10.006408 -10.006408 -2.6768505e-09 4.1203569e-07 -5.5612393e-06 5.1411731e-06 -10.006408 0 Loop time of 5.53313 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.006220124 -10.0064082695 -10.0064082695 Force two-norm initial, final = 0.0505916 3.04776e-08 Force max component initial, final = 0.0492732 1.45815e-08 Final line search alpha, max atom move = 0.5 7.29073e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3506 | 5.3506 | 5.3506 | 0.0 | 96.70 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.42 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.1187 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365525 -10.000913 -10.000913 10.578171 -4.1130095 4.4204859 31.427036 -10.000913 0 1365600 -10.001351 -10.001351 -0.30538663 -0.19173216 -0.72593765 0.0015099061 -10.001351 0 1365700 -10.001353 -10.001353 -0.040521496 0.053666265 -0.20473701 0.029506254 -10.001353 0 1365800 -10.001354 -10.001354 -0.043430931 0.043718542 -0.069175934 -0.1048354 -10.001354 0 1365900 -10.001354 -10.001354 0.02303895 0.19487554 0.076657659 -0.20241635 -10.001354 0 1366000 -10.001354 -10.001354 0.00038487304 0.00099049147 0.00077204255 -0.0006079149 -10.001354 0 1366100 -10.001354 -10.001354 4.9262587e-05 5.8539663e-08 -6.4903139e-05 0.00021263236 -10.001354 0 1366125 -10.001354 -10.001354 -4.6255075e-06 6.1589342e-06 1.843905e-05 -3.8474507e-05 -10.001354 0 Loop time of 4.70177 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0009134962 -10.0013540852 -10.0013540852 Force two-norm initial, final = 0.0858124 1.14672e-07 Force max component initial, final = 0.0824044 1.00878e-07 Final line search alpha, max atom move = 1 1.00878e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.543 | 4.543 | 4.543 | 0.0 | 96.62 Neigh | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.48 Comm | 0.03388 | 0.03388 | 0.03388 | 0.0 | 0.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.1015 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1366125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366125 -9.9962468 -9.9962468 9.7611355 -3.9867898 3.9177069 29.352489 -9.9962468 0 1366200 -9.9966304 -9.9966304 -0.14157972 -0.13719887 -2.014906 1.7273657 -9.9966304 0 1366300 -9.9966342 -9.9966342 -0.019191006 -0.031531119 0.019254105 -0.045296005 -9.9966342 0 1366400 -9.9966342 -9.9966342 0.00020472957 0.00083726395 0.0011073067 -0.0013303819 -9.9966342 0 1366490 -9.9966342 -9.9966342 -3.2591242e-06 1.7231137e-05 -2.7107791e-05 9.9281321e-08 -9.9966342 0 Loop time of 2.86677 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99624683774 -9.99663415972 -9.99663415972 Force two-norm initial, final = 0.0801569 4.14895e-07 Force max component initial, final = 0.0769941 7.56328e-08 Final line search alpha, max atom move = 0.5 3.78164e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7663 | 2.7663 | 2.7663 | 0.0 | 96.50 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 0.54 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.02 Other | | 0.06178 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366490 -9.9922103 -9.9922103 8.735087 -3.1732067 3.3387782 26.039689 -9.9922103 0 1366500 -9.9924363 -9.9924363 -7.3716276 -0.74629525 -19.436217 -1.9323704 -9.9924363 0 1366600 -9.9925113 -9.9925113 0.027712347 0.18569779 0.45005998 -0.55262072 -9.9925113 0 1366700 -9.9925121 -9.9925121 -0.050539604 -0.086731565 -0.039468794 -0.025418452 -9.9925121 0 1366800 -9.9925122 -9.9925122 0.009635118 -0.0220052 -0.0010308901 0.051941444 -9.9925122 0 1366900 -9.9925123 -9.9925123 0.013546615 0.0013643329 0.032469031 0.0068064802 -9.9925123 0 1367000 -9.9925123 -9.9925123 0.0037479851 0.005910582 0.0085454263 -0.0032120528 -9.9925123 0 1367100 -9.9925123 -9.9925123 0.0018515762 0.0012001804 0.0008479817 0.0035065665 -9.9925123 0 1367200 -9.9925123 -9.9925123 -0.0001597807 -0.0001802317 -0.00012400718 -0.00017510323 -9.9925123 0 1367300 -9.9925123 -9.9925123 0.00031129012 0.00027147969 6.2133553e-05 0.00060025713 -9.9925123 0 1367335 -9.9925123 -9.9925123 -0.00056235206 -0.00054074101 -0.00095945826 -0.00018685691 -9.9925123 0 Loop time of 6.58468 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 = -9.99221034156 -9.99251226276 -9.99251226276 Force two-norm initial, final = 0.0709247 2.93643e-06 Force max component initial, final = 0.0683291 2.51839e-06 Final line search alpha, max atom move = 1 2.51839e-06 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3726 | 6.3726 | 6.3726 | 0.0 | 96.78 Neigh | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.33 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.71 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.02 Other | | 0.142 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367335 -9.9889101 -9.9889101 7.0742725 -2.8655523 2.6022907 21.486079 -9.9889101 0 1367400 -9.9891074 -9.9891074 0.22377838 -0.066943561 0.09527868 0.64300001 -9.9891074 0 1367500 -9.9891164 -9.9891164 -0.046282102 0.10635842 -0.06146226 -0.18374246 -9.9891164 0 1367600 -9.989117 -9.989117 0.10003447 0.085873891 0.12475619 0.089473331 -9.989117 0 1367700 -9.9891171 -9.9891171 -0.017643723 0.021868937 0.1058735 -0.18067361 -9.9891171 0 1367800 -9.9891172 -9.9891172 -0.017558329 -0.0069136693 -0.026390173 -0.019371145 -9.9891172 0 1367900 -9.9891172 -9.9891172 -0.0038133343 -0.0047756297 -0.0038138018 -0.0028505713 -9.9891172 0 1368000 -9.9891172 -9.9891172 -0.0027538182 -0.010835937 -0.0024605286 0.005035011 -9.9891172 0 1368100 -9.9891172 -9.9891172 0.00024062567 0.0012972812 0.00034514001 -0.00092054418 -9.9891172 0 1368200 -9.9891172 -9.9891172 -0.00024894957 -0.00032065995 -0.00019651056 -0.00022967819 -9.9891172 0 1368300 -9.9891172 -9.9891172 1.0746382e-06 8.002608e-07 1.1122651e-06 1.3113888e-06 -9.9891172 0 1368400 -9.9891172 -9.9891172 1.4798553e-09 -1.345306e-08 -1.4362934e-08 3.2255561e-08 -9.9891172 0 1368500 -9.9891172 -9.9891172 3.4956207e-11 1.4142725e-09 1.55656e-09 -2.8659639e-09 -9.9891172 0 1368566 -9.9891172 -9.9891172 -1.0023537e-09 5.4623979e-10 2.26259e-10 -3.77956e-09 -9.9891172 0 Loop time of 9.54922 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98891012728 -9.98911717005 -9.98911717005 Force two-norm initial, final = 0.0585537 1.00616e-11 Force max component initial, final = 0.056399 9.92082e-12 Final line search alpha, max atom move = 1 9.92082e-12 Iterations, force evaluations = 1231 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2613 | 9.2613 | 9.2613 | 0.0 | 96.98 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 0.13 Comm | 0.067162 | 0.067162 | 0.067162 | 0.0 | 0.70 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.02 Other | | 0.2063 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368566 -9.9863854 -9.9863854 5.6038135 -2.0821483 2.0673599 16.826229 -9.9863854 0 1368600 -9.9865027 -9.9865027 -0.16392751 0.12571491 -0.13311119 -0.48438625 -9.9865027 0 1368700 -9.9865102 -9.9865102 -0.0086679657 0.071368232 -0.16277636 0.065404235 -9.9865102 0 1368800 -9.9865103 -9.9865103 0.061282698 0.016869372 0.14014009 0.026838629 -9.9865103 0 1368900 -9.9865104 -9.9865104 0.0055500389 0.040550758 -0.046036472 0.022135831 -9.9865104 0 1369000 -9.9865104 -9.9865104 -0.00019673317 -0.00033739906 0.00013204593 -0.0003848464 -9.9865104 0 1369100 -9.9865104 -9.9865104 -7.0689878e-05 -9.7930528e-05 -4.8491983e-05 -6.5647123e-05 -9.9865104 0 1369200 -9.9865104 -9.9865104 -9.1325819e-08 -1.7982464e-07 -1.2089783e-07 2.674501e-08 -9.9865104 0 1369272 -9.9865104 -9.9865104 -3.2170606e-10 -6.2160195e-10 4.5896155e-10 -8.0247779e-10 -9.9865104 0 Loop time of 5.42054 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 = -9.98638543002 -9.98651039415 -9.98651039415 Force two-norm initial, final = 0.0457806 3.42716e-11 Force max component initial, final = 0.0441797 8.38762e-12 Final line search alpha, max atom move = 0.5 4.19381e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2509 | 5.2509 | 5.2509 | 0.0 | 96.87 Neigh | 0.012399 | 0.012399 | 0.012399 | 0.0 | 0.23 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 0.71 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.1175 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1369272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369272 -9.984645 -9.984645 3.8727072 -1.2844783 1.4236431 11.478957 -9.984645 0 1369300 -9.984698 -9.984698 0.23865578 0.93198813 0.46559739 -0.68161819 -9.984698 0 1369400 -9.9847033 -9.9847033 0.067024976 0.26227512 -0.019247333 -0.041952858 -9.9847033 0 1369500 -9.9847046 -9.9847046 0.1249422 0.10251664 0.1626179 0.10969205 -9.9847046 0 1369600 -9.9847048 -9.9847048 0.055779454 -0.022045853 0.11215682 0.077227399 -9.9847048 0 1369700 -9.984705 -9.984705 0.0034549291 0.0029900793 0.0024040007 0.0049707072 -9.984705 0 1369800 -9.984705 -9.984705 0.003859882 0.0044718658 0.004166241 0.0029415391 -9.984705 0 1369900 -9.984705 -9.984705 0.00013625511 0.00010120195 0.00019507103 0.00011249235 -9.984705 0 1369966 -9.984705 -9.984705 1.4857366e-05 -1.555541e-05 -3.5020568e-05 9.5148077e-05 -9.984705 0 Loop time of 5.2662 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98464502137 -9.98470499646 -9.98470499646 Force two-norm initial, final = 0.0312085 2.87961e-07 Force max component initial, final = 0.0301465 2.49881e-07 Final line search alpha, max atom move = 1 2.49881e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1045 | 5.1045 | 5.1045 | 0.0 | 96.93 Neigh | 0.009408 | 0.009408 | 0.009408 | 0.0 | 0.18 Comm | 0.037439 | 0.037439 | 0.037439 | 0.0 | 0.71 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.1138 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1369966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369966 -9.9836897 -9.9836897 1.9574459 -1.0441304 0.70091406 6.2155541 -9.9836897 0 1370000 -9.9837067 -9.9837067 0.1072024 0.15586462 0.12434091 0.041401686 -9.9837067 0 1370100 -9.9837076 -9.9837076 0.028651463 -0.057121516 0.12472056 0.018355342 -9.9837076 0 1370200 -9.9837077 -9.9837077 0.0074849088 0.010542793 0.017702541 -0.0057906077 -9.9837077 0 1370300 -9.9837078 -9.9837078 0.016628277 -0.010524287 0.016343067 0.044066051 -9.9837078 0 1370400 -9.9837078 -9.9837078 -0.00018052828 -0.00023163451 -0.0007084654 0.00039851506 -9.9837078 0 1370500 -9.9837078 -9.9837078 -9.5090721e-05 -0.00040956342 -9.402409e-05 0.00021831534 -9.9837078 0 1370600 -9.9837078 -9.9837078 -2.2081641e-05 -6.8196128e-05 7.4964483e-06 -5.5452447e-06 -9.9837078 0 1370672 -9.9837078 -9.9837078 -3.0119385e-07 -3.2249998e-07 -2.2217567e-07 -3.5890591e-07 -9.9837078 0 Loop time of 5.4494 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 = -9.9836896788 -9.98370779438 -9.98370779438 Force two-norm initial, final = 0.017009 4.40102e-08 Force max component initial, final = 0.0163261 1.07234e-08 Final line search alpha, max atom move = 0.5 5.36172e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2883 | 5.2883 | 5.2883 | 0.0 | 97.04 Neigh | 0.0040421 | 0.0040421 | 0.0040421 | 0.0 | 0.07 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 0.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.1179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1370672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370672 -9.9835134 -9.9835134 0.43337979 -0.076254007 0.14650247 1.2298909 -9.9835134 0 1370700 -9.9835141 -9.9835141 0.05828149 0.07188795 0.078595578 0.02436094 -9.9835141 0 1370800 -9.9835141 -9.9835141 0.0056523975 -0.03373399 0.013120012 0.03757117 -9.9835141 0 1370900 -9.9835141 -9.9835141 0.0015046191 -0.00041936221 -0.0050380916 0.009971311 -9.9835141 0 1371000 -9.9835142 -9.9835142 0.0013540398 -0.005236994 0.0012471127 0.0080520007 -9.9835142 0 1371100 -9.9835142 -9.9835142 0.0013689418 0.002850618 0.0075677941 -0.0063115867 -9.9835142 0 1371200 -9.9835142 -9.9835142 -3.3798841e-05 -0.00047072321 0.00041062077 -4.1294083e-05 -9.9835142 0 1371300 -9.9835142 -9.9835142 7.7755443e-05 0.00014279383 -3.2936016e-05 0.00012340852 -9.9835142 0 1371400 -9.9835142 -9.9835142 8.8018047e-07 -1.994882e-08 1.7626346e-06 8.9785558e-07 -9.9835142 0 1371500 -9.9835142 -9.9835142 -1.5742548e-06 -3.9342926e-06 -2.0155991e-06 1.2271274e-06 -9.9835142 0 1371600 -9.9835142 -9.9835142 -1.8070734e-07 -1.442751e-07 -1.8482852e-07 -2.1301841e-07 -9.9835142 0 1371634 -9.9835142 -9.9835142 -7.8288531e-08 -2.3460555e-07 -6.4788468e-09 6.218799e-09 -9.9835142 0 Loop time of 7.38961 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 = -9.98351343978 -9.98351416093 -9.98351416093 Force two-norm initial, final = 0.00333005 6.75084e-10 Force max component initial, final = 0.00323077 6.16291e-10 Final line search alpha, max atom move = 1 6.16291e-10 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1766 | 7.1766 | 7.1766 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05126 | 0.05126 | 0.05126 | 0.0 | 0.69 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.02 Other | | 0.1604 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371634 -9.9841184 -9.9841184 -1.1805549 0.54130605 -0.42393489 -3.659036 -9.9841184 0 1371700 -9.9841248 -9.9841248 0.046765471 0.096355354 0.047951912 -0.004010853 -9.9841248 0 1371800 -9.9841249 -9.9841249 0.015253204 0.021488431 0.0022970098 0.021974172 -9.9841249 0 1371900 -9.9841249 -9.9841249 0.00076794641 0.0011022224 0.00066741931 0.00053419751 -9.9841249 0 1372000 -9.9841249 -9.9841249 4.6645747e-05 6.1299142e-05 4.686527e-05 3.1772829e-05 -9.9841249 0 1372100 -9.9841249 -9.9841249 1.5310209e-07 -1.9026447e-05 5.1274534e-06 1.43583e-05 -9.9841249 0 1372125 -9.9841249 -9.9841249 1.1207359e-05 5.0346614e-06 8.9584405e-06 1.9628976e-05 -9.9841249 0 Loop time of 3.83814 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98411839528 -9.98412488484 -9.98412488484 Force two-norm initial, final = 0.00998679 5.8252e-08 Force max component initial, final = 0.00961201 5.15639e-08 Final line search alpha, max atom move = 1 5.15639e-08 Iterations, force evaluations = 491 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7256 | 3.7256 | 3.7256 | 0.0 | 97.07 Neigh | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 0.06 Comm | 0.02646 | 0.02646 | 0.02646 | 0.0 | 0.69 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Other | | 0.0831 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1372125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372125 -9.9855089 -9.9855089 -2.8469504 1.066614 -1.0026915 -8.6047736 -9.9855089 0 1372200 -9.9855421 -9.9855421 -0.49905034 -0.75503336 -0.14004519 -0.60207247 -9.9855421 0 1372300 -9.9855437 -9.9855437 -0.11701846 -0.13912557 0.20857751 -0.42050733 -9.9855437 0 1372400 -9.9855442 -9.9855442 0.073756322 0.17038491 0.017920313 0.03296374 -9.9855442 0 1372500 -9.9855444 -9.9855444 -0.018112498 0.071731683 0.001291903 -0.12736108 -9.9855444 0 1372600 -9.9855444 -9.9855444 -0.009995126 0.00030617238 -0.0033082803 -0.02698327 -9.9855444 0 1372700 -9.9855444 -9.9855444 -0.0007532318 -0.00081964358 0.0034343697 -0.0048744216 -9.9855444 0 1372800 -9.9855444 -9.9855444 0.001124081 0.0082835202 -0.0001883 -0.0047229773 -9.9855444 0 1372876 -9.9855444 -9.9855444 -0.0019429929 -0.0015388074 -0.0015236504 -0.0027665209 -9.9855444 0 Loop time of 5.81297 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98550894045 -9.98554438145 -9.98554438145 Force two-norm initial, final = 0.0233948 9.5294e-06 Force max component initial, final = 0.0226029 7.26709e-06 Final line search alpha, max atom move = 1 7.26709e-06 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6401 | 5.6401 | 5.6401 | 0.0 | 97.03 Neigh | 0.0065777 | 0.0065777 | 0.0065777 | 0.0 | 0.11 Comm | 0.040352 | 0.040352 | 0.040352 | 0.0 | 0.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.02 Other | | 0.1248 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1372876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372876 -9.9876846 -9.9876846 -4.296327 1.6826407 -1.5252662 -13.046355 -9.9876846 0 1372900 -9.9877615 -9.9877615 -0.10990375 0.70164829 -0.12432118 -0.90703836 -9.9877615 0 1373000 -9.9877658 -9.9877658 0.4458244 0.33284027 0.63982948 0.36480346 -9.9877658 0 1373100 -9.9877678 -9.9877678 0.059202555 0.076992785 -0.068671581 0.16928646 -9.9877678 0 1373200 -9.9877685 -9.9877685 -0.071951161 -0.063500272 -0.29878069 0.14642748 -9.9877685 0 1373300 -9.9877695 -9.9877695 0.003810283 0.0013307657 0.0024771407 0.0076229425 -9.9877695 0 1373400 -9.9877695 -9.9877695 0.0012899492 0.0005288118 0.00093647986 0.0024045558 -9.9877695 0 1373500 -9.9877695 -9.9877695 0.00061164707 0.00085047201 -0.00036364808 0.0013481173 -9.9877695 0 1373586 -9.9877695 -9.9877695 1.3229082e-05 1.3042247e-05 1.2615613e-05 1.4029384e-05 -9.9877695 0 Loop time of 5.4251 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98768461719 -9.98776948192 -9.98776948192 Force two-norm initial, final = 0.0355144 1.24652e-07 Force max component initial, final = 0.0342658 3.68479e-08 Final line search alpha, max atom move = 0.5 1.8424e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2576 | 5.2576 | 5.2576 | 0.0 | 96.91 Neigh | 0.010765 | 0.010765 | 0.010765 | 0.0 | 0.20 Comm | 0.038363 | 0.038363 | 0.038363 | 0.0 | 0.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.02 Other | | 0.1173 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1373586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373586 -9.9906353 -9.9906353 -5.7250563 2.2517339 -1.9719315 -17.454971 -9.9906353 0 1373600 -9.99076 -9.99076 -0.49982061 -0.5850945 0.80754035 -1.7219077 -9.99076 0 1373700 -9.9907879 -9.9907879 -0.0045580618 -0.062352208 0.083523907 -0.034845884 -9.9907879 0 1373800 -9.9907888 -9.9907888 0.017458725 -0.0080963581 -0.005854655 0.066327189 -9.9907888 0 1373900 -9.9907893 -9.9907893 0.031556363 0.0059264795 0.012727061 0.076015548 -9.9907893 0 1374000 -9.9907896 -9.9907896 -0.026865358 -0.058257566 -0.0036274347 -0.018711074 -9.9907896 0 1374100 -9.9907896 -9.9907896 -0.0097089351 -0.0027707335 -0.011806445 -0.014549627 -9.9907896 0 1374200 -9.9907896 -9.9907896 -0.00064836527 -0.0015422906 -0.0010996634 0.00069685813 -9.9907896 0 1374278 -9.9907896 -9.9907896 -2.4980263e-05 2.2774056e-05 -3.8578013e-05 -5.9136833e-05 -9.9907896 0 Loop time of 5.41083 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99063526666 -9.99078959511 -9.99078959511 Force two-norm initial, final = 0.0474849 5.19208e-07 Force max component initial, final = 0.0458362 1.55294e-07 Final line search alpha, max atom move = 1 1.55294e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2462 | 5.2462 | 5.2462 | 0.0 | 96.96 Neigh | 0.0087543 | 0.0087543 | 0.0087543 | 0.0 | 0.16 Comm | 0.038128 | 0.038128 | 0.038128 | 0.0 | 0.70 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.1168 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 1374278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374278 -9.9943396 -9.9943396 -7.101745 2.5698822 -2.6194477 -21.255669 -9.9943396 0 1374300 -9.9945478 -9.9945478 0.36108205 2.6113545 -5.8487872 4.3206789 -9.9945478 0 1374400 -9.9945718 -9.9945718 0.084793598 0.090724536 0.1465832 0.017073061 -9.9945718 0 1374500 -9.9945728 -9.9945728 0.32953053 0.28511923 0.32987678 0.37359559 -9.9945728 0 1374600 -9.9945735 -9.9945735 0.036440795 0.015423793 0.0034425951 0.090455996 -9.9945735 0 1374700 -9.9945744 -9.9945744 -0.075225935 -0.085652676 0.017857374 -0.1578825 -9.9945744 0 1374800 -9.9945744 -9.9945744 -0.007060208 0.0081898738 -0.00098274099 -0.028387757 -9.9945744 0 1374900 -9.9945744 -9.9945744 -8.8111439e-05 0.0017195906 0.00013341662 -0.0021173415 -9.9945744 0 1374987 -9.9945744 -9.9945744 5.6809081e-07 2.4020714e-05 1.5723071e-05 -3.8039513e-05 -9.9945744 0 Loop time of 5.4332 on 1 procs for 709 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 = -9.99433964934 -9.9945743852 -9.9945743852 Force two-norm initial, final = 0.057848 4.55699e-07 Force max component initial, final = 0.0558025 9.9867e-08 Final line search alpha, max atom move = 0.5 4.99335e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2602 | 5.2602 | 5.2602 | 0.0 | 96.82 Neigh | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.31 Comm | 0.038522 | 0.038522 | 0.038522 | 0.0 | 0.71 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.1167 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 1374987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374987 -9.998716 -9.998716 -8.132979 3.0987782 -3.1061034 -24.391612 -9.998716 0 1375000 -9.9989732 -9.9989732 -0.79073147 0.26735654 -0.024498968 -2.615052 -9.9989732 0 1375100 -9.9990324 -9.9990324 0.08047528 0.10245743 0.0060334869 0.13293492 -9.9990324 0 1375200 -9.9990325 -9.9990325 0.061184417 0.012443458 0.15263437 0.018475429 -9.9990325 0 1375300 -9.9990326 -9.9990326 0.0010654782 0.00031480975 0.0010994379 0.0017821869 -9.9990326 0 1375400 -9.9990326 -9.9990326 0.0017540771 -0.00066681181 0.0029930745 0.0029359686 -9.9990326 0 1375425 -9.9990326 -9.9990326 -0.00020592693 -0.00057596349 0.00010793305 -0.00014975034 -9.9990326 0 Loop time of 3.39324 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99871595595 -9.99903256173 -9.99903256173 Force two-norm initial, final = 0.0664689 2.55345e-06 Force max component initial, final = 0.0640155 1.51096e-06 Final line search alpha, max atom move = 1 1.51096e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2763 | 3.2763 | 3.2763 | 0.0 | 96.55 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 0.55 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 0.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.02 Other | | 0.07297 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1375425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375425 -10.003591 -10.003591 -8.8591611 3.4042185 -3.5482726 -26.433429 -10.003591 0 1375500 -10.003966 -10.003966 0.034103763 -0.30819648 0.17129927 0.2392085 -10.003966 0 1375600 -10.003968 -10.003968 -0.052703231 0.073347963 -0.25095296 0.019495308 -10.003968 0 1375700 -10.003968 -10.003968 -0.18972765 -0.00097493085 -0.13640811 -0.4317999 -10.003968 0 1375800 -10.00397 -10.00397 -0.021393469 -0.033568018 -0.067638923 0.037026533 -10.00397 0 1375900 -10.00397 -10.00397 -0.0045179505 -0.0061256704 -0.0098979749 0.0024697939 -10.00397 0 1376000 -10.00397 -10.00397 -0.0045336332 -0.0014494404 -0.0083952947 -0.0037561644 -10.00397 0 1376100 -10.00397 -10.00397 -0.00052205542 -0.00026263898 -0.0012260326 -7.7494678e-05 -10.00397 0 1376128 -10.00397 -10.00397 0.00010776204 3.43352e-05 0.00019740725 9.1543654e-05 -10.00397 0 Loop time of 5.39731 on 1 procs for 703 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 = -10.0035906515 -10.0039703777 -10.0039703777 Force two-norm initial, final = 0.0721135 6.27211e-07 Force max component initial, final = 0.0693499 5.17749e-07 Final line search alpha, max atom move = 1 5.17749e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2203 | 5.2203 | 5.2203 | 0.0 | 96.72 Neigh | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.39 Comm | 0.039389 | 0.039389 | 0.039389 | 0.0 | 0.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.02 Other | | 0.1159 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 1376128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376128 -10.008641 -10.008641 -9.1030747 3.5267205 -3.8654856 -26.970459 -10.008641 0 1376200 -10.009023 -10.009023 0.035266672 0.99419205 -0.88527517 -0.003116872 -10.009023 0 1376300 -10.009032 -10.009032 0.26625288 -0.18633223 0.58255611 0.40253475 -10.009032 0 1376400 -10.009034 -10.009034 -0.071717375 -0.022240216 -0.35018449 0.15727258 -10.009034 0 1376500 -10.009036 -10.009036 0.070561377 -0.0030051375 0.13123733 0.083451934 -10.009036 0 1376600 -10.009037 -10.009037 0.0020339216 0.0021376728 0.015688124 -0.011724032 -10.009037 0 1376700 -10.009037 -10.009037 0.022865836 0.0069408318 0.040454135 0.02120254 -10.009037 0 1376800 -10.009037 -10.009037 -0.00030052898 -0.005807437 0.012180842 -0.0072749924 -10.009037 0 1376900 -10.009037 -10.009037 -0.00076004164 -0.00099629215 -0.00064717226 -0.0006366605 -10.009037 0 1377000 -10.009037 -10.009037 -0.00031328581 -0.00045364664 -0.00053503976 4.8828979e-05 -10.009037 0 1377100 -10.009037 -10.009037 -1.3295394e-05 -0.00013610753 -6.2572192e-06 0.00010247857 -10.009037 0 1377105 -10.009037 -10.009037 -0.00027842242 1.5693176e-05 -0.00086304599 1.2085553e-05 -10.009037 0 Loop time of 7.51804 on 1 procs for 977 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 = -10.0086407288 -10.0090366499 -10.0090366499 Force two-norm initial, final = 0.0736529 2.33493e-06 Force max component initial, final = 0.0707323 2.26273e-06 Final line search alpha, max atom move = 1 2.26273e-06 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2673 | 7.2673 | 7.2673 | 0.0 | 96.66 Neigh | 0.032905 | 0.032905 | 0.032905 | 0.0 | 0.44 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 0.72 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.02 Other | | 0.1622 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1377105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377105 -10.013327 -10.013327 -8.1385992 3.6174456 -3.9499457 -24.083298 -10.013327 0 1377200 -10.013642 -10.013642 -0.43518781 -1.3837275 -0.34387597 0.42204007 -10.013642 0 1377300 -10.013648 -10.013648 0.15181585 0.46562647 0.096550951 -0.10672988 -10.013648 0 1377400 -10.013649 -10.013649 0.24996781 0.52215408 0.17489932 0.052850041 -10.013649 0 1377500 -10.013651 -10.013651 -0.010479234 -0.047592879 -0.056695957 0.072851135 -10.013651 0 1377600 -10.013651 -10.013651 -0.01715575 -0.028559343 -0.029713623 0.006805717 -10.013651 0 1377700 -10.013651 -10.013651 -0.0073076667 -0.0085591382 -0.0081455841 -0.0052182777 -10.013651 0 1377800 -10.013651 -10.013651 -0.0048587917 -0.0036629796 -0.0030486964 -0.007864699 -10.013651 0 1377900 -10.013651 -10.013651 -0.00088236373 -0.00082188983 -0.0010867119 -0.00073848948 -10.013651 0 1378000 -10.013651 -10.013651 -0.0015459235 -0.00036722812 -0.0024701887 -0.0018003537 -10.013651 0 1378100 -10.013651 -10.013651 -3.1160721e-05 2.4352583e-05 -1.9105172e-05 -9.8729573e-05 -10.013651 0 1378200 -10.013651 -10.013651 -5.2925411e-06 -5.6955215e-06 -5.4031756e-06 -4.7789264e-06 -10.013651 0 1378272 -10.013651 -10.013651 -1.5877473e-06 -4.3598822e-07 -1.5455746e-07 -4.1726961e-06 -10.013651 0 Loop time of 9.18104 on 1 procs for 1167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.013326918 -10.0136506904 -10.0136506904 Force two-norm initial, final = 0.0661647 1.22584e-08 Force max component initial, final = 0.0631366 1.09399e-08 Final line search alpha, max atom move = 1 1.09399e-08 Iterations, force evaluations = 1167 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.886 | 8.886 | 8.886 | 0.0 | 96.79 Neigh | 0.029373 | 0.029373 | 0.029373 | 0.0 | 0.32 Comm | 0.065064 | 0.065064 | 0.065064 | 0.0 | 0.71 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.02 Other | | 0.1989 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1378272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378272 -10.016823 -10.016823 -5.8458064 3.5644463 -3.6236119 -17.478254 -10.016823 0 1378300 -10.01698 -10.01698 -0.46229115 -0.33823278 -0.71221341 -0.33642725 -10.01698 0 1378400 -10.016995 -10.016995 -0.015598039 0.14553315 -0.028871337 -0.16345593 -10.016995 0 1378500 -10.016995 -10.016995 0.043573126 0.065649345 0.077374609 -0.012304576 -10.016995 0 1378600 -10.016995 -10.016995 -0.007351633 -0.01254496 0.0072490214 -0.016758961 -10.016995 0 1378700 -10.016995 -10.016995 0.0035161629 0.011993023 -0.0019854148 0.00054088011 -10.016995 0 1378800 -10.016995 -10.016995 0.00010232237 0.00022612463 -0.00024909517 0.00032993765 -10.016995 0 1378900 -10.016995 -10.016995 1.4781078e-05 6.0467378e-06 3.4549212e-07 3.7951003e-05 -10.016995 0 1378963 -10.016995 -10.016995 -1.896209e-06 -1.380166e-06 3.3592974e-06 -7.6677586e-06 -10.016995 0 Loop time of 5.35567 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0168232622 -10.0169953105 -10.0169953105 Force two-norm initial, final = 0.0488011 2.24137e-08 Force max component initial, final = 0.045806 2.00965e-08 Final line search alpha, max atom move = 1 2.00965e-08 Iterations, force evaluations = 691 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1907 | 5.1907 | 5.1907 | 0.0 | 96.92 Neigh | 0.010265 | 0.010265 | 0.010265 | 0.0 | 0.19 Comm | 0.037842 | 0.037842 | 0.037842 | 0.0 | 0.71 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.01 Other | | 0.1158 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1378963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378963 -10.018205 -10.018205 -2.4407689 2.8397805 -3.0304106 -7.1316766 -10.018205 0 1379000 -10.01823 -10.01823 1.4142402 1.6390439 0.57813553 2.0255412 -10.01823 0 1379100 -10.018232 -10.018232 -0.022306725 -0.052530524 -0.096840627 0.082450977 -10.018232 0 1379200 -10.018232 -10.018232 0.021406193 0.02857269 0.02002397 0.01562192 -10.018232 0 1379300 -10.018232 -10.018232 0.0011281495 0.0034361446 0.00093826676 -0.00098996296 -10.018232 0 1379400 -10.018232 -10.018232 -0.0007355342 0.00068429415 -0.0018482978 -0.001042599 -10.018232 0 1379500 -10.018232 -10.018232 -8.0698676e-05 -0.00015288516 3.6851128e-05 -0.000126062 -10.018232 0 1379600 -10.018232 -10.018232 -4.7400541e-06 -1.869734e-05 -3.2606573e-05 3.708375e-05 -10.018232 0 1379674 -10.018232 -10.018232 4.7753364e-08 -4.1456366e-06 9.7875342e-06 -5.4986376e-06 -10.018232 0 Loop time of 5.55581 on 1 procs for 711 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 = -10.0182054749 -10.0182318111 -10.0182318111 Force two-norm initial, final = 0.0219921 3.50555e-08 Force max component initial, final = 0.0186861 2.56446e-08 Final line search alpha, max atom move = 0.5 1.28223e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3886 | 5.3886 | 5.3886 | 0.0 | 96.99 Neigh | 0.007956 | 0.007956 | 0.007956 | 0.0 | 0.14 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 0.70 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Other | | 0.1194 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 1379674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379674 -10.016844 -10.016844 2.6118196 2.2222895 -1.732172 7.3453415 -10.016844 0 1379700 -10.016868 -10.016868 0.076459242 0.075831447 -0.10966583 0.26321211 -10.016868 0 1379800 -10.01687 -10.01687 -0.047670721 -0.10490097 -0.13605759 0.097946399 -10.01687 0 1379900 -10.016871 -10.016871 -0.07236294 -0.057089257 -0.06615553 -0.093844031 -10.016871 0 1380000 -10.016871 -10.016871 -0.053391871 -0.055919025 -0.053041313 -0.051215275 -10.016871 0 1380100 -10.016871 -10.016871 -0.0042066335 -0.014105124 -0.0017963607 0.003281584 -10.016871 0 1380200 -10.016871 -10.016871 -0.0022169127 0.00028954308 -0.0041732052 -0.0027670759 -10.016871 0 1380300 -10.016871 -10.016871 -0.00039644027 2.9168446e-05 -0.00047646136 -0.00074202789 -10.016871 0 1380400 -10.016871 -10.016871 7.1369592e-06 1.5878853e-05 -1.908451e-05 2.4616535e-05 -10.016871 0 1380423 -10.016871 -10.016871 -2.2133495e-06 -4.3673981e-06 -5.8274978e-06 3.5548474e-06 -10.016871 0 Loop time of 5.81819 on 1 procs for 749 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 = -10.016843794 -10.0168714861 -10.0168714861 Force two-norm initial, final = 0.0210607 3.6682e-08 Force max component initial, final = 0.0192442 1.52696e-08 Final line search alpha, max atom move = 0.5 7.6348e-09 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6493 | 5.6493 | 5.6493 | 0.0 | 97.10 Neigh | 0.0042663 | 0.0042663 | 0.0042663 | 0.0 | 0.07 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 0.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.02 Other | | 0.1237 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1380423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380423 -10.012887 -10.012887 7.6932652 1.4176621 -0.31690096 21.979035 -10.012887 0 1380500 -10.013115 -10.013115 0.18278012 0.014054856 0.12061865 0.41366685 -10.013115 0 1380600 -10.013116 -10.013116 -0.0015558926 -0.00022476671 0.0064964873 -0.010939398 -10.013116 0 1380700 -10.013116 -10.013116 -0.0011107931 -0.00093203045 -0.0007689457 -0.0016314031 -10.013116 0 1380800 -10.013116 -10.013116 -0.00012463581 -0.00014951169 -2.0696265e-05 -0.00020369946 -10.013116 0 1380896 -10.013116 -10.013116 -0.0011417714 -0.0019775353 -0.0011789197 -0.00026885906 -10.013116 0 Loop time of 3.68979 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0128869758 -10.0131158791 -10.0131158791 Force two-norm initial, final = 0.0591022 6.11204e-06 Force max component initial, final = 0.0575886 5.18315e-06 Final line search alpha, max atom move = 1 5.18315e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5641 | 3.5641 | 3.5641 | 0.0 | 96.59 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 0.52 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 0.72 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Other | | 0.07937 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1380896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380896 -10.007217 -10.007217 11.124116 -0.0057564759 0.81702496 32.561078 -10.007217 0 1380900 -10.007291 -10.007291 -16.678455 -28.724639 -30.929908 9.6191805 -10.007291 0 1381000 -10.007695 -10.007695 -0.415845 -0.2510104 -0.030275902 -0.96624869 -10.007695 0 1381100 -10.007701 -10.007701 -0.18074157 0.14770291 -0.16020278 -0.52972484 -10.007701 0 1381200 -10.007704 -10.007704 -0.15772553 -0.36765023 0.17856804 -0.2840944 -10.007704 0 1381300 -10.007706 -10.007706 0.051811991 0.032559978 0.10777119 0.015104803 -10.007706 0 1381400 -10.007707 -10.007707 -0.02165627 -0.014699136 -0.01989666 -0.030373015 -10.007707 0 1381500 -10.007707 -10.007707 0.0040016487 0.0020109984 -0.0040169473 0.014010895 -10.007707 0 1381600 -10.007707 -10.007707 0.00021239385 -0.0019064683 0.004352816 -0.0018091662 -10.007707 0 1381607 -10.007707 -10.007707 -2.6097727e-06 -4.8430678e-05 6.4400511e-05 -2.3799152e-05 -10.007707 0 Loop time of 5.5656 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0072168482 -10.0077065221 -10.0077065221 Force two-norm initial, final = 0.0874541 5.02239e-07 Force max component initial, final = 0.0853377 1.68843e-07 Final line search alpha, max atom move = 0.5 8.44215e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3853 | 5.3853 | 5.3853 | 0.0 | 96.76 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.36 Comm | 0.04001 | 0.04001 | 0.04001 | 0.0 | 0.72 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.02 Other | | 0.1195 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1381607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381607 -10.000872 -10.000872 12.922339 -1.2683214 1.5395244 38.495813 -10.000872 0 1381700 -10.001524 -10.001524 0.42053901 -0.13638267 1.4095771 -0.011577387 -10.001524 0 1381800 -10.001531 -10.001531 0.27747686 0.15733568 0.17277839 0.50231651 -10.001531 0 1381900 -10.001531 -10.001531 0.00058114436 -0.011611787 -0.013640138 0.026995358 -10.001531 0 1382000 -10.001531 -10.001531 0.00096356231 0.0031922621 -0.00024258158 -5.8993571e-05 -10.001531 0 1382100 -10.001531 -10.001531 -4.5404452e-05 0.0002560319 -0.0004538782 6.1632944e-05 -10.001531 0 1382200 -10.001531 -10.001531 -0.00098531308 -0.00031140886 -0.0016924917 -0.00095203874 -10.001531 0 1382300 -10.001531 -10.001531 -0.00010836592 0.00024187856 -0.00028225072 -0.00028472559 -10.001531 0 1382400 -10.001531 -10.001531 1.1627989e-05 -1.6903997e-06 2.2174553e-05 1.4399814e-05 -10.001531 0 1382500 -10.001531 -10.001531 -1.4660022e-07 -6.8267281e-07 3.8476248e-07 -1.4189034e-07 -10.001531 0 1382574 -10.001531 -10.001531 -1.5645019e-08 2.9948572e-08 -8.4816027e-08 7.9323975e-09 -10.001531 0 Loop time of 7.52818 on 1 procs for 967 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 = -10.0008724278 -10.0015307813 -10.0015307813 Force two-norm initial, final = 0.103483 2.45544e-10 Force max component initial, final = 0.100931 2.22465e-10 Final line search alpha, max atom move = 1 2.22465e-10 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2817 | 7.2817 | 7.2817 | 0.0 | 96.73 Neigh | 0.028129 | 0.028129 | 0.028129 | 0.0 | 0.37 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 0.71 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.02 Other | | 0.1636 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382574 -9.9946103 -9.9946103 13.162898 -2.2176406 1.9082679 39.798066 -9.9946103 0 1382600 -9.9952391 -9.9952391 5.758394 7.6724876 7.1927516 2.4099426 -9.9952391 0 1382700 -9.9953003 -9.9953003 -0.16111547 0.093098964 -0.085582927 -0.49086246 -9.9953003 0 1382800 -9.9953013 -9.9953013 -0.070124487 0.085389621 -0.088816456 -0.20694663 -9.9953013 0 1382900 -9.9953017 -9.9953017 -0.067932979 0.11135115 -0.019465732 -0.29568436 -9.9953017 0 1383000 -9.9953019 -9.9953019 0.026256452 0.035931262 0.037404922 0.005433174 -9.9953019 0 1383100 -9.9953019 -9.9953019 6.6183342e-05 4.9935461e-05 3.2545933e-05 0.00011606863 -9.9953019 0 1383200 -9.9953019 -9.9953019 2.0165899e-05 -2.188075e-05 -2.7005521e-06 8.5078998e-05 -9.9953019 0 1383300 -9.9953019 -9.9953019 -1.9162018e-07 -5.8762334e-07 1.1760228e-07 -1.0483948e-07 -9.9953019 0 1383400 -9.9953019 -9.9953019 -3.5689191e-09 -9.1640761e-09 2.2165468e-09 -3.7592281e-09 -9.9953019 0 1383500 -9.9953019 -9.9953019 -2.0613129e-10 -9.4445168e-10 3.0358648e-10 2.2471341e-11 -9.9953019 0 1383526 -9.9953019 -9.9953019 -7.0509142e-11 -3.0514919e-11 -5.6550981e-11 -1.2446153e-10 -9.9953019 0 Loop time of 7.49086 on 1 procs for 952 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 = -9.99461025605 -9.99530189186 -9.99530189186 Force two-norm initial, final = 0.107121 4.00523e-13 Force max component initial, final = 0.104393 3.26452e-13 Final line search alpha, max atom move = 1 3.26452e-13 Iterations, force evaluations = 952 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2444 | 7.2444 | 7.2444 | 0.0 | 96.71 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 0.39 Comm | 0.05414 | 0.05414 | 0.05414 | 0.0 | 0.72 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.1616 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48413 ave 48413 max 48413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48413 Ave neighs/atom = 417.353 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383526 -9.9888534 -9.9888534 12.635183 -2.2875657 1.8865801 38.306535 -9.9888534 0 1383600 -9.989467 -9.989467 3.1516625 4.4059936 3.6904547 1.3585391 -9.989467 0 1383700 -9.9894805 -9.9894805 -0.066039152 -0.051480115 -0.00084297362 -0.14579437 -9.9894805 0 1383800 -9.9894808 -9.9894808 0.16307809 0.2275093 0.13647106 0.12525391 -9.9894808 0 1383900 -9.9894809 -9.9894809 0.0018607091 0.0015943906 0.00016782964 0.0038199071 -9.9894809 0 1384000 -9.9894809 -9.9894809 0.0020802215 0.0025297051 0.0011948047 0.0025161547 -9.9894809 0 1384100 -9.9894809 -9.9894809 2.2494455e-06 1.0101365e-05 2.294824e-06 -5.6478527e-06 -9.9894809 0 1384200 -9.9894809 -9.9894809 -6.5685967e-07 -7.7360522e-07 1.6712253e-06 -2.8681991e-06 -9.9894809 0 1384242 -9.9894809 -9.9894809 4.5701527e-08 8.0007398e-08 8.5774537e-08 -2.8677355e-08 -9.9894809 0 Loop time of 5.50839 on 1 procs for 716 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 = -9.98885341288 -9.98948085822 -9.98948085822 Force two-norm initial, final = 0.103092 5.73e-10 Force max component initial, final = 0.100529 2.25196e-10 Final line search alpha, max atom move = 0.5 1.12598e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.328 | 5.328 | 5.328 | 0.0 | 96.73 Neigh | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.39 Comm | 0.039396 | 0.039396 | 0.039396 | 0.0 | 0.72 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.01 Other | | 0.1183 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1384242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384242 -9.9838013 -9.9838013 11.247517 -2.4780474 1.7653769 34.455222 -9.9838013 0 1384300 -9.9842975 -9.9842975 -0.094299026 -0.02904576 -0.14236979 -0.11148153 -9.9842975 0 1384400 -9.9843074 -9.9843074 -0.021912738 -0.010742462 0.036872762 -0.091868514 -9.9843074 0 1384500 -9.9843075 -9.9843075 -0.0031182499 -0.009849599 0.0026938785 -0.0021990293 -9.9843075 0 1384600 -9.9843075 -9.9843075 -0.00021653177 0.0012242274 0.0030452319 -0.0049190547 -9.9843075 0 1384700 -9.9843075 -9.9843075 -0.00056729284 -0.00035398442 -0.00040381527 -0.00094407884 -9.9843075 0 1384800 -9.9843075 -9.9843075 -0.00010032906 -2.0622141e-05 4.0962905e-05 -0.00032132795 -9.9843075 0 1384809 -9.9843075 -9.9843075 0.00058080941 8.9901421e-05 0.00056274488 0.0010897819 -9.9843075 0 Loop time of 4.45818 on 1 procs for 567 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 = -9.98380128456 -9.98430754325 -9.98430754325 Force two-norm initial, final = 0.0928098 3.25758e-06 Force max component initial, final = 0.0904655 2.86127e-06 Final line search alpha, max atom move = 1 2.86127e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3132 | 4.3132 | 4.3132 | 0.0 | 96.75 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 0.36 Comm | 0.031474 | 0.031474 | 0.031474 | 0.0 | 0.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.09661 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1384809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384809 -9.9795155 -9.9795155 9.4227325 -2.7388257 1.4247852 29.582238 -9.9795155 0 1384900 -9.9798866 -9.9798866 -0.22407215 -0.13430493 -0.41877349 -0.11913804 -9.9798866 0 1385000 -9.9798909 -9.9798909 0.012103488 0.083491634 -0.14129457 0.0941134 -9.9798909 0 1385100 -9.9798914 -9.9798914 0.021863008 0.11688961 -0.037904483 -0.013396099 -9.9798914 0 1385200 -9.9798915 -9.9798915 -0.071246058 -0.090299599 -0.1087233 -0.014715277 -9.9798915 0 1385300 -9.9798915 -9.9798915 -4.2063233e-05 -0.0022927044 0.002963722 -0.00079720736 -9.9798915 0 1385400 -9.9798915 -9.9798915 0.00037315296 0.0011987312 -0.00021408648 0.00013481413 -9.9798915 0 1385500 -9.9798915 -9.9798915 7.1009843e-05 9.7126245e-05 5.3452734e-06 0.00011055801 -9.9798915 0 1385531 -9.9798915 -9.9798915 3.587938e-05 3.5238102e-05 3.3106672e-05 3.9293366e-05 -9.9798915 0 Loop time of 5.59541 on 1 procs for 722 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 = -9.97951547449 -9.97989149977 -9.97989149977 Force two-norm initial, final = 0.0798077 1.7092e-07 Force max component initial, final = 0.0777051 1.03212e-07 Final line search alpha, max atom move = 1 1.03212e-07 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.409 | 5.409 | 5.409 | 0.0 | 96.67 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.41 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.02 Other | | 0.1221 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1385531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385531 -9.9760082 -9.9760082 7.759582 -2.3139394 1.2431222 24.349563 -9.9760082 0 1385600 -9.9762637 -9.9762637 -0.34849288 -0.32008885 0.54992341 -1.2753132 -9.9762637 0 1385700 -9.9762661 -9.9762661 0.17808391 0.27888996 0.319057 -0.063695241 -9.9762661 0 1385800 -9.9762665 -9.9762665 0.041659793 0.014861254 0.093258037 0.016860088 -9.9762665 0 1385900 -9.9762667 -9.9762667 0.017089269 0.01610093 -0.0074086894 0.042575568 -9.9762667 0 1386000 -9.9762667 -9.9762667 0.008740998 -0.00029125864 0.011292571 0.015221682 -9.9762667 0 1386100 -9.9762667 -9.9762667 0.0052491362 0.007836007 0.0070259881 0.00088541369 -9.9762667 0 1386200 -9.9762668 -9.9762668 0.00048001859 0.00053047226 -0.00036304694 0.0012726305 -9.9762668 0 1386300 -9.9762668 -9.9762668 4.912731e-05 0.00021074879 -0.00027057509 0.00020720823 -9.9762668 0 1386317 -9.9762668 -9.9762668 -0.00075034514 -0.0010549017 -0.00011498576 -0.001081148 -9.9762668 0 Loop time of 6.12064 on 1 procs for 786 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97600817336 -9.97626675079 -9.97626675079 Force two-norm initial, final = 0.0657204 4.35398e-06 Force max component initial, final = 0.0639845 2.84097e-06 Final line search alpha, max atom move = 1 2.84097e-06 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9313 | 5.9313 | 5.9313 | 0.0 | 96.91 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 0.23 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 0.71 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.1306 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1386317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386317 -9.9732762 -9.9732762 5.9883421 -2.008657 0.95818028 19.015503 -9.9732762 0 1386400 -9.9734345 -9.9734345 -0.11920731 -0.069692856 -0.13912063 -0.14880844 -9.9734345 0 1386500 -9.9734351 -9.9734351 -0.09899539 -0.082879514 -0.066364541 -0.14774211 -9.9734351 0 1386600 -9.9734353 -9.9734353 -0.084031019 -0.1042488 -0.080995475 -0.066848783 -9.9734353 0 1386700 -9.9734358 -9.9734358 0.0084727849 -0.1192723 0.022711157 0.12197949 -9.9734358 0 1386800 -9.9734358 -9.9734358 -0.00084102735 -0.00096412344 -0.00023307088 -0.0013258877 -9.9734358 0 1386824 -9.9734358 -9.9734358 -0.00052076533 -3.259566e-05 -0.00011443384 -0.0014152665 -9.9734358 0 Loop time of 3.9113 on 1 procs for 507 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 = -9.97327624414 -9.97343577163 -9.97343577163 Force two-norm initial, final = 0.0513768 3.75256e-06 Force max component initial, final = 0.0499843 3.72017e-06 Final line search alpha, max atom move = 1 3.72017e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7865 | 3.7865 | 3.7865 | 0.0 | 96.81 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 0.27 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 0.71 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.02 Other | | 0.08546 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1386824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386824 -9.9712942 -9.9712942 4.487054 -1.3260092 0.76563328 14.021538 -9.9712942 0 1386900 -9.9713785 -9.9713785 -0.49394889 -0.028915912 -0.23399222 -1.2189385 -9.9713785 0 1387000 -9.97138 -9.97138 0.031343472 0.050671509 0.066773465 -0.023414558 -9.97138 0 1387100 -9.9713801 -9.9713801 0.058657985 0.061088388 0.061114057 0.053771511 -9.9713801 0 1387200 -9.9713801 -9.9713801 0.069880084 0.044520569 0.076058118 0.089061566 -9.9713801 0 1387300 -9.9713801 -9.9713801 0.0031903176 0.0015903341 0.0031644963 0.0048161225 -9.9713801 0 1387400 -9.9713801 -9.9713801 0.0036989424 -0.00016459814 0.0018029364 0.0094584891 -9.9713801 0 1387500 -9.9713801 -9.9713801 0.00031592382 -0.00042748225 0.00039018633 0.00098506736 -9.9713801 0 1387600 -9.9713801 -9.9713801 -5.1145326e-05 -5.7603186e-05 -0.00010184927 6.0164809e-06 -9.9713801 0 1387700 -9.9713801 -9.9713801 -3.133433e-05 1.7272826e-05 3.1661347e-05 -0.00014293716 -9.9713801 0 1387800 -9.9713801 -9.9713801 -9.4346981e-05 -2.8917509e-05 -2.7049156e-05 -0.00022707428 -9.9713801 0 1387876 -9.9713801 -9.9713801 -4.3848178e-05 -3.8686263e-05 -3.1682244e-05 -6.1176029e-05 -9.9713801 0 Loop time of 8.1123 on 1 procs for 1052 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 = -9.97129417253 -9.97138013183 -9.97138013183 Force two-norm initial, final = 0.0378286 3.18863e-07 Force max component initial, final = 0.0368666 1.60849e-07 Final line search alpha, max atom move = 1 1.60849e-07 Iterations, force evaluations = 1052 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8687 | 7.8687 | 7.8687 | 0.0 | 97.00 Neigh | 0.009182 | 0.009182 | 0.009182 | 0.0 | 0.11 Comm | 0.0569 | 0.0569 | 0.0569 | 0.0 | 0.70 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.02 Other | | 0.176 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1387876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387876 -9.9700536 -9.9700536 2.6768387 -1.0324221 0.38397139 8.6789667 -9.9700536 0 1387900 -9.9700848 -9.9700848 -0.11285784 1.3355652 -0.17019465 -1.5039441 -9.9700848 0 1388000 -9.9700869 -9.9700869 0.10878827 0.039569303 -0.054886361 0.34168186 -9.9700869 0 1388100 -9.9700875 -9.9700875 0.013052882 -0.078720543 -0.0070669987 0.12494619 -9.9700875 0 1388200 -9.9700875 -9.9700875 -0.0055086197 -0.0084266758 -0.030408528 0.022309345 -9.9700875 0 1388300 -9.9700875 -9.9700875 0.017153822 0.025235514 0.024515009 0.0017109426 -9.9700875 0 1388400 -9.9700875 -9.9700875 -0.00033910796 0.0016451697 0.0012377491 -0.0039002427 -9.9700875 0 1388500 -9.9700875 -9.9700875 -0.0003987272 -6.3890656e-05 0.00018762936 -0.0013199203 -9.9700875 0 1388587 -9.9700875 -9.9700875 -4.4443836e-07 2.071818e-05 2.7714019e-05 -4.9765514e-05 -9.9700875 0 Loop time of 5.46155 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97005363991 -9.97008754676 -9.97008754676 Force two-norm initial, final = 0.0234705 1.75458e-07 Force max component initial, final = 0.0228239 1.30873e-07 Final line search alpha, max atom move = 0.5 6.54366e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2949 | 5.2949 | 5.2949 | 0.0 | 96.95 Neigh | 0.0090253 | 0.0090253 | 0.0090253 | 0.0 | 0.17 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 0.71 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.1178 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1388587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388587 -9.9695375 -9.9695375 1.2448593 -0.22785954 0.25903337 3.7034041 -9.9695375 0 1388600 -9.9695429 -9.9695429 -0.18518069 -0.3655862 -0.74296881 0.55301293 -9.9695429 0 1388700 -9.9695437 -9.9695437 -0.0063768631 0.00059641934 -0.021147835 0.0014208265 -9.9695437 0 1388800 -9.9695437 -9.9695437 -0.010815446 -0.011468664 0.0014959806 -0.022473653 -9.9695437 0 1388900 -9.9695437 -9.9695437 -0.0011621385 -0.0034984306 -0.00075490068 0.00076691585 -9.9695437 0 1389000 -9.9695437 -9.9695437 -0.00047237758 -0.0010597151 -0.00057917764 0.00022175998 -9.9695437 0 1389100 -9.9695437 -9.9695437 -0.00032830424 -0.00021667933 -0.00060873971 -0.00015949369 -9.9695437 0 1389200 -9.9695437 -9.9695437 -0.00039574908 -0.00057617065 -0.00012681102 -0.00048426558 -9.9695437 0 1389225 -9.9695437 -9.9695437 -9.6918431e-06 -0.00030480389 0.00016036023 0.00011536813 -9.9695437 0 Loop time of 4.95735 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96953752786 -9.96954373971 -9.96954373971 Force two-norm initial, final = 0.00997669 1.02355e-06 Force max component initial, final = 0.00974039 8.01716e-07 Final line search alpha, max atom move = 1 8.01716e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8096 | 4.8096 | 4.8096 | 0.0 | 97.02 Neigh | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 0.08 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.02 Other | | 0.1076 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389225 -9.9697397 -9.9697397 -0.33256195 0.27068221 -0.061291322 -1.2070767 -9.9697397 0 1389300 -9.9697404 -9.9697404 -0.029129712 -0.0042754246 -0.021627849 -0.061485861 -9.9697404 0 1389400 -9.9697404 -9.9697404 0.0066238101 0.0044509809 0.0060076383 0.0094128111 -9.9697404 0 1389500 -9.9697404 -9.9697404 -0.0043569072 -0.004536232 -0.0044103608 -0.0041241288 -9.9697404 0 1389532 -9.9697404 -9.9697404 -0.00010820964 -0.00017269609 -0.00053163231 0.00037969947 -9.9697404 0 Loop time of 2.39539 on 1 procs for 307 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96973968276 -9.96974038067 -9.96974038067 Force two-norm initial, final = 0.00332328 1.86823e-06 Force max component initial, final = 0.00317493 1.39831e-06 Final line search alpha, max atom move = 1 1.39831e-06 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3267 | 2.3267 | 2.3267 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 0.69 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Other | | 0.05179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389532 -9.9706608 -9.9706608 -1.9995785 0.50883873 -0.33619905 -6.1713753 -9.9706608 0 1389600 -9.970678 -9.970678 0.0037804825 -0.015866996 0.060617253 -0.033408809 -9.970678 0 1389700 -9.9706783 -9.9706783 -0.0010564611 -0.003895672 0.0021957925 -0.0014695039 -9.9706783 0 1389800 -9.9706783 -9.9706783 -0.00074337804 -0.0025179395 0.00029337371 -5.5683564e-06 -9.9706783 0 1389900 -9.9706783 -9.9706783 9.3442231e-05 -0.00071639103 -0.00047317082 0.0014698885 -9.9706783 0 1390000 -9.9706783 -9.9706783 -8.8101073e-06 -0.00025170145 0.00047690667 -0.00025163554 -9.9706783 0 1390100 -9.9706783 -9.9706783 -2.5959875e-05 -0.00015557398 5.7182897e-06 7.1976065e-05 -9.9706783 0 1390200 -9.9706783 -9.9706783 9.8551163e-06 9.3225829e-05 8.3767225e-06 -7.2037203e-05 -9.9706783 0 1390287 -9.9706783 -9.9706783 -3.2552294e-06 -1.3157066e-05 4.0077263e-06 -6.1634804e-07 -9.9706783 0 Loop time of 5.80362 on 1 procs for 755 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 = -9.97066084206 -9.97067834603 -9.97067834603 Force two-norm initial, final = 0.0166247 4.08529e-08 Force max component initial, final = 0.0162321 3.46026e-08 Final line search alpha, max atom move = 1 3.46026e-08 Iterations, force evaluations = 755 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6358 | 5.6358 | 5.6358 | 0.0 | 97.11 Neigh | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.03 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.69 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.02 Other | | 0.1248 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 1390287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390287 -9.9723136 -9.9723136 -3.3477836 1.1244195 -0.49453222 -10.673238 -9.9723136 0 1390300 -9.9723577 -9.9723577 -0.14571315 0.35574286 -0.18471835 -0.60816396 -9.9723577 0 1390400 -9.9723686 -9.9723686 -0.021501429 -0.025875194 -0.027202082 -0.011427013 -9.9723686 0 1390500 -9.9723686 -9.9723686 0.00012395221 0.0024835777 -0.0022042438 9.2522651e-05 -9.9723686 0 1390600 -9.9723686 -9.9723686 0.0011220332 0.0067131382 -0.0088369462 0.0054899077 -9.9723686 0 1390700 -9.9723686 -9.9723686 0.00065806019 0.0020369668 -0.00064392399 0.00058113777 -9.9723686 0 1390800 -9.9723686 -9.9723686 0.0015215306 0.0034486609 -0.0013710259 0.0024869568 -9.9723686 0 1390806 -9.9723686 -9.9723686 0.00052921882 0.00090222015 0.00096400295 -0.00027856665 -9.9723686 0 Loop time of 3.98812 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97231359881 -9.972368606 -9.972368606 Force two-norm initial, final = 0.028823 4.74261e-06 Force max component initial, final = 0.0280704 2.53494e-06 Final line search alpha, max atom move = 1 2.53494e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8677 | 3.8677 | 3.8677 | 0.0 | 96.98 Neigh | 0.0049312 | 0.0049312 | 0.0049312 | 0.0 | 0.12 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 0.70 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.08699 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390806 -9.9747082 -9.9747082 -4.8263426 1.4790277 -0.75775763 -15.200298 -9.9747082 0 1390900 -9.9748218 -9.9748218 -0.11929079 0.1096244 0.027281594 -0.49477836 -9.9748218 0 1391000 -9.9748221 -9.9748221 -0.018176316 -0.052835116 -0.006311468 0.0046176374 -9.9748221 0 1391100 -9.9748221 -9.9748221 -0.0064766553 0.0050496986 -0.0056778366 -0.018801828 -9.9748221 0 1391200 -9.9748221 -9.9748221 0.014000672 0.027481357 0.0017361742 0.012784486 -9.9748221 0 1391300 -9.9748222 -9.9748222 0.00066191311 0.00025743126 0.0011813866 0.00054692145 -9.9748222 0 1391400 -9.9748222 -9.9748222 0.00052078617 0.00084360068 0.00044657824 0.00027217961 -9.9748222 0 1391500 -9.9748222 -9.9748222 0.0005622416 0.0003805176 -5.0772877e-05 0.0013569801 -9.9748222 0 1391512 -9.9748222 -9.9748222 1.4114067e-07 1.3428216e-06 -1.6242923e-06 7.0489274e-07 -9.9748222 0 Loop time of 5.46101 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97470822722 -9.97482215195 -9.97482215195 Force two-norm initial, final = 0.0410234 4.28235e-07 Force max component initial, final = 0.0399701 9.74297e-08 Final line search alpha, max atom move = 0.5 4.87149e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2941 | 5.2941 | 5.2941 | 0.0 | 96.94 Neigh | 0.0097969 | 0.0097969 | 0.0097969 | 0.0 | 0.18 Comm | 0.039054 | 0.039054 | 0.039054 | 0.0 | 0.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.02 Other | | 0.117 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1391512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391512 -9.9778648 -9.9778648 -6.2770483 1.7272402 -0.98813319 -19.570252 -9.9778648 0 1391600 -9.978057 -9.978057 0.016764604 0.040108112 0.0078910839 0.002294615 -9.978057 0 1391700 -9.9780577 -9.9780577 0.01880848 0.0071929068 0.0095883128 0.039644221 -9.9780577 0 1391800 -9.9780577 -9.9780577 0.015572636 0.020790842 0.013484253 0.012442813 -9.9780577 0 1391900 -9.9780577 -9.9780577 0.00045694883 0.00446204 -0.00033095868 -0.0027602348 -9.9780577 0 1392000 -9.9780577 -9.9780577 0.00021919142 0.00072697711 -0.0032400834 0.0031706806 -9.9780577 0 1392100 -9.9780577 -9.9780577 -2.473594e-05 9.5281081e-05 4.6399731e-05 -0.00021588863 -9.9780577 0 1392200 -9.9780577 -9.9780577 5.6908476e-07 -3.3419519e-07 7.2191018e-07 1.3195393e-06 -9.9780577 0 1392218 -9.9780577 -9.9780577 -1.0560092e-09 7.330626e-09 -9.7679676e-09 -7.3068591e-10 -9.9780577 0 Loop time of 5.46175 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97786481075 -9.97805770733 -9.97805770733 Force two-norm initial, final = 0.0527772 2.00985e-09 Force max component initial, final = 0.0514495 5.37645e-10 Final line search alpha, max atom move = 0.5 2.68822e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2902 | 5.2902 | 5.2902 | 0.0 | 96.86 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 0.23 Comm | 0.04006 | 0.04006 | 0.04006 | 0.0 | 0.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.1181 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1392218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392218 -9.9817977 -9.9817977 -7.519063 2.0752615 -1.0776121 -23.554838 -9.9817977 0 1392300 -9.9820786 -9.9820786 0.0066786711 -0.20044801 0.42187294 -0.20138892 -9.9820786 0 1392400 -9.9820857 -9.9820857 -0.0066808051 -0.078747501 -0.016111831 0.074816917 -9.9820857 0 1392500 -9.9820862 -9.9820862 0.021917731 0.045822572 -0.08285166 0.10278228 -9.9820862 0 1392600 -9.9820863 -9.9820863 -0.011264955 0.0043992398 -0.019846579 -0.018347526 -9.9820863 0 1392700 -9.9820863 -9.9820863 -0.00086400471 -0.0056378229 0.0057680583 -0.0027222495 -9.9820863 0 1392710 -9.9820863 -9.9820863 -9.9194954e-05 0.00042867519 -0.000821856 9.5595941e-05 -9.9820863 0 Loop time of 3.80057 on 1 procs for 492 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 = -9.9817976928 -9.98208628195 -9.98208628195 Force two-norm initial, final = 0.0635225 3.13879e-06 Force max component initial, final = 0.0619065 2.1593e-06 Final line search alpha, max atom move = 1 2.1593e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6784 | 3.6784 | 3.6784 | 0.0 | 96.78 Neigh | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.32 Comm | 0.02692 | 0.02692 | 0.02692 | 0.0 | 0.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.01 Other | | 0.08231 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1392710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392710 -9.986498 -9.986498 -8.7670817 2.2677344 -1.3000886 -27.268891 -9.986498 0 1392800 -9.986876 -9.986876 -1.1399819 -1.4315712 -0.74345813 -1.2449164 -9.986876 0 1392900 -9.986893 -9.986893 0.20267053 0.14985935 0.046798248 0.41135398 -9.986893 0 1393000 -9.9868935 -9.9868935 0.041527805 0.03682889 0.02941218 0.058342344 -9.9868935 0 1393100 -9.986894 -9.986894 0.0013744813 0.010366698 0.0069570587 -0.013200313 -9.986894 0 1393200 -9.986894 -9.986894 -0.0048813642 -0.0042615931 0.0017506482 -0.012133148 -9.986894 0 1393300 -9.986894 -9.986894 7.2870659e-06 -5.4216917e-06 -1.7956427e-05 4.5239317e-05 -9.986894 0 1393400 -9.986894 -9.986894 2.932099e-07 4.0887162e-06 1.7062123e-05 -2.0271209e-05 -9.986894 0 1393418 -9.986894 -9.986894 -5.2913049e-06 -5.3969189e-06 -5.4562456e-06 -5.0207503e-06 -9.986894 0 Loop time of 5.50715 on 1 procs for 708 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 = -9.98649800535 -9.98689401055 -9.98689401055 Force two-norm initial, final = 0.0735194 2.4263e-08 Force max component initial, final = 0.0716422 1.43297e-08 Final line search alpha, max atom move = 1 1.43297e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3267 | 5.3267 | 5.3267 | 0.0 | 96.72 Neigh | 0.020344 | 0.020344 | 0.020344 | 0.0 | 0.37 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 0.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.1197 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1393418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393418 -9.9919143 -9.9919143 -10.035705 2.0541384 -1.5757282 -30.585525 -9.9919143 0 1393500 -9.9924165 -9.9924165 0.53067492 0.61879673 0.5404854 0.43274265 -9.9924165 0 1393600 -9.9924178 -9.9924178 0.076501392 0.09675423 0.11411946 0.018630486 -9.9924178 0 1393700 -9.9924179 -9.9924179 -0.038832867 -0.036203699 -0.078969037 -0.0013258665 -9.9924179 0 1393800 -9.992418 -9.992418 -0.03459861 -0.037547233 -0.077383836 0.011135239 -9.992418 0 1393900 -9.9924181 -9.9924181 -0.0049360618 -0.0076759519 -0.0042849421 -0.0028472913 -9.9924181 0 1394000 -9.9924181 -9.9924181 -2.2816937e-05 -2.7207248e-05 -1.9591758e-05 -2.1651807e-05 -9.9924181 0 1394016 -9.9924181 -9.9924181 -3.9932459e-06 -3.3429077e-06 -9.284319e-06 6.4748914e-07 -9.9924181 0 Loop time of 4.76469 on 1 procs for 598 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 = -9.99191427215 -9.99241805211 -9.99241805211 Force two-norm initial, final = 0.0823629 3.22523e-08 Force max component initial, final = 0.0803227 2.43723e-08 Final line search alpha, max atom move = 0.5 1.21862e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5975 | 4.5975 | 4.5975 | 0.0 | 96.49 Neigh | 0.028766 | 0.028766 | 0.028766 | 0.0 | 0.60 Comm | 0.034625 | 0.034625 | 0.034625 | 0.0 | 0.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.1028 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 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 : 1394016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394016 -9.9978964 -9.9978964 -10.8497 1.796815 -1.563653 -32.782263 -9.9978964 0 1394100 -9.9984738 -9.9984738 -0.047432735 0.44681508 -0.34591294 -0.24320035 -9.9984738 0 1394200 -9.998479 -9.998479 -0.34231808 -0.24110465 -0.58591261 -0.19993698 -9.998479 0 1394300 -9.9984834 -9.9984834 0.027364748 -0.15764519 0.093439808 0.14629963 -9.9984834 0 1394400 -9.9984846 -9.9984846 -0.15993017 -0.098674667 -0.3502582 -0.03085764 -9.9984846 0 1394500 -9.9984847 -9.9984847 -0.021298315 -0.065125054 -0.00014636598 0.001376474 -9.9984847 0 1394600 -9.9984848 -9.9984848 -0.0088458807 -0.017971719 -0.013729022 0.0051630985 -9.9984848 0 1394700 -9.9984848 -9.9984848 -0.0119678 -0.02639263 -0.010710093 0.0011993223 -9.9984848 0 1394800 -9.9984848 -9.9984848 -0.0034450627 -0.0066526826 -0.0075434256 0.00386092 -9.9984848 0 1394900 -9.9984848 -9.9984848 -0.00033164089 -0.0009813204 -0.00094266976 0.0009290675 -9.9984848 0 1395000 -9.9984848 -9.9984848 -2.4127332e-05 -6.7523965e-05 -7.3610866e-05 6.8752835e-05 -9.9984848 0 1395083 -9.9984848 -9.9984848 -5.503484e-06 3.9874668e-08 -1.1534047e-05 -5.0162798e-06 -9.9984848 0 Loop time of 8.23297 on 1 procs for 1067 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99789643397 -9.99848479469 -9.99848479469 Force two-norm initial, final = 0.0881858 6.79165e-08 Force max component initial, final = 0.0860521 3.02635e-08 Final line search alpha, max atom move = 0.5 1.51317e-08 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9664 | 7.9664 | 7.9664 | 0.0 | 96.76 Neigh | 0.029499 | 0.029499 | 0.029499 | 0.0 | 0.36 Comm | 0.059206 | 0.059206 | 0.059206 | 0.0 | 0.72 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.1764 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 1395083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395083 -10.004144 -10.004144 -11.034983 1.2506345 -1.4625075 -32.893075 -10.004144 0 1395100 -10.004658 -10.004658 -0.39592586 -0.012459062 -0.6863287 -0.48898981 -10.004658 0 1395200 -10.004748 -10.004748 -0.0077918519 0.021698271 0.031596896 -0.076670723 -10.004748 0 1395300 -10.004749 -10.004749 0.0027773852 -0.0010396046 0.0016981737 0.0076735865 -10.004749 0 1395400 -10.004749 -10.004749 0.00057911341 0.0007151864 0.00042944643 0.0005927074 -10.004749 0 1395438 -10.004749 -10.004749 4.7363158e-07 -7.7948824e-07 7.5681185e-07 1.4435711e-06 -10.004749 0 Loop time of 2.7581 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0041435284 -10.0047485576 -10.0047485576 Force two-norm initial, final = 0.0884329 5.36535e-07 Force max component initial, final = 0.0863009 1.15477e-07 Final line search alpha, max atom move = 0.5 5.77387e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6523 | 2.6523 | 2.6523 | 0.0 | 96.16 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.93 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.76 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.02 Other | | 0.05887 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395438 -10.010098 -10.010098 -10.3202 0.53040713 -1.0331348 -30.457873 -10.010098 0 1395500 -10.010603 -10.010603 -0.23329028 -0.46239615 0.12037012 -0.3578448 -10.010603 0 1395600 -10.010619 -10.010619 0.0054776424 0.037846206 -0.0069142343 -0.014499044 -10.010619 0 1395700 -10.010619 -10.010619 -0.0016901844 -0.066270994 0.13837143 -0.07717099 -10.010619 0 1395800 -10.010619 -10.010619 -0.078754712 -0.046815424 -0.094269528 -0.095179184 -10.010619 0 1395900 -10.010619 -10.010619 0.0005459944 -0.0010739165 0.0010812965 0.0016306032 -10.010619 0 1396000 -10.010619 -10.010619 -2.1056878e-07 2.963366e-06 2.989254e-06 -6.5843264e-06 -10.010619 0 1396006 -10.010619 -10.010619 -4.565293e-05 -6.9189667e-05 -7.2560845e-06 -6.0513039e-05 -10.010619 0 Loop time of 4.52744 on 1 procs for 568 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 = -10.0100979152 -10.0106194706 -10.0106194706 Force two-norm initial, final = 0.0818101 2.42267e-07 Force max component initial, final = 0.0798737 1.81345e-07 Final line search alpha, max atom move = 1 1.81345e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.359 | 4.359 | 4.359 | 0.0 | 96.28 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 0.82 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 0.74 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.0969 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1396006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396006 -10.014952 -10.014952 -8.2282462 -0.49054315 -0.16179391 -24.032401 -10.014952 0 1396100 -10.015267 -10.015267 -0.45006016 0.044216302 -0.37213643 -1.0222604 -10.015267 0 1396200 -10.015274 -10.015274 0.049107426 -0.38209025 -0.091884905 0.62129743 -10.015274 0 1396300 -10.015275 -10.015275 -0.28200294 -0.29874436 -0.22326454 -0.32399992 -10.015275 0 1396400 -10.015276 -10.015276 0.0095276356 0.0073178166 0.0034480205 0.01781707 -10.015276 0 1396500 -10.015276 -10.015276 -0.0043770704 -0.0035228436 -0.0011299349 -0.0084784328 -10.015276 0 1396600 -10.015276 -10.015276 0.00033921421 1.4287521e-05 0.00019809761 0.0008052575 -10.015276 0 1396700 -10.015276 -10.015276 -0.00013253269 -1.8373477e-05 5.9490317e-05 -0.0004387149 -10.015276 0 1396710 -10.015276 -10.015276 -4.0666705e-06 -1.193612e-05 -1.1514449e-05 1.1250558e-05 -10.015276 0 Loop time of 5.55079 on 1 procs for 704 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 = -10.0149516121 -10.0152764074 -10.0152764074 Force two-norm initial, final = 0.0645406 7.59292e-08 Force max component initial, final = 0.0629965 3.12752e-08 Final line search alpha, max atom move = 0.5 1.56376e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3689 | 5.3689 | 5.3689 | 0.0 | 96.72 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 0.42 Comm | 0.039514 | 0.039514 | 0.039514 | 0.0 | 0.71 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.1178 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 1396710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396710 -10.017753 -10.017753 -4.815391 -1.6963646 1.0211081 -13.770917 -10.017753 0 1396800 -10.017853 -10.017853 -0.013413955 0.096731465 -0.15803011 0.021056783 -10.017853 0 1396900 -10.017853 -10.017853 0.0087476851 0.0032910525 -0.012570076 0.035522079 -10.017853 0 1397000 -10.017853 -10.017853 -0.0032485297 -0.0038388869 -0.0015132329 -0.0043934693 -10.017853 0 1397100 -10.017853 -10.017853 0.0004334555 0.0015923184 -0.0014660792 0.0011741273 -10.017853 0 1397200 -10.017853 -10.017853 0.00049245966 0.00031674292 0.00019947858 0.00096115748 -10.017853 0 1397300 -10.017853 -10.017853 4.6982804e-05 2.5567352e-05 2.3317632e-05 9.2063429e-05 -10.017853 0 1397380 -10.017853 -10.017853 1.0773746e-06 -3.0400085e-06 5.0769894e-06 1.1951431e-06 -10.017853 0 Loop time of 5.18675 on 1 procs for 670 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 = -10.0177526488 -10.017853222 -10.017853222 Force two-norm initial, final = 0.0373059 1.81345e-08 Force max component initial, final = 0.0360862 1.33014e-08 Final line search alpha, max atom move = 1 1.33014e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.026 | 5.026 | 5.026 | 0.0 | 96.90 Neigh | 0.011656 | 0.011656 | 0.011656 | 0.0 | 0.22 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 0.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.02 Other | | 0.1118 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1397380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397380 -10.017839 -10.017839 -0.050681836 -2.6810708 2.3348956 0.19412962 -10.017839 0 1397400 -10.01784 -10.01784 0.00057840862 -0.00047605328 0.0024050635 -0.00019378433 -10.01784 0 1397500 -10.01784 -10.01784 2.7047387e-05 -0.00011585054 0.00011383603 8.3156666e-05 -10.01784 0 1397600 -10.01784 -10.01784 3.7379839e-06 -3.9604536e-05 2.9781789e-05 2.1036698e-05 -10.01784 0 1397657 -10.01784 -10.01784 -1.5227051e-07 9.4316934e-08 -5.147186e-07 -3.6409859e-08 -10.01784 0 Loop time of 2.15795 on 1 procs for 277 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017839427 -10.0178398664 -10.0178398664 Force two-norm initial, final = 0.0093292 1.61638e-09 Force max component initial, final = 0.00702439 1.34848e-09 Final line search alpha, max atom move = 1 1.34848e-09 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0967 | 2.0967 | 2.0967 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 0.68 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Other | | 0.04608 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 1397657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397657 -10.015312 -10.015312 4.7491102 -3.4650534 3.5793614 14.133023 -10.015312 0 1397700 -10.015406 -10.015406 -0.17748525 1.1311625 0.88688471 -2.550503 -10.015406 0 1397800 -10.015409 -10.015409 -0.034825815 -0.0011930365 -0.049948838 -0.05333557 -10.015409 0 1397900 -10.01541 -10.01541 0.0030859523 -0.010193443 -0.0052277387 0.024679039 -10.01541 0 1398000 -10.01541 -10.01541 0.0030103041 0.003508061 0.0013131921 0.0042096592 -10.01541 0 1398100 -10.01541 -10.01541 0.001307097 0.0058018523 -0.00050540618 -0.0013751552 -10.01541 0 1398200 -10.01541 -10.01541 -0.00078190172 -0.0013940443 -0.0053475793 0.0043959185 -10.01541 0 1398300 -10.01541 -10.01541 0.00080025609 0.00024557645 0.0020178455 0.00013734632 -10.01541 0 1398368 -10.01541 -10.01541 -2.1333754e-07 5.3812038e-05 -6.1753601e-05 7.3015509e-06 -10.01541 0 Loop time of 5.55935 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0153118061 -10.0154096527 -10.0154096527 Force two-norm initial, final = 0.0401015 2.741e-07 Force max component initial, final = 0.0370284 1.61807e-07 Final line search alpha, max atom move = 0.5 8.09033e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3896 | 5.3896 | 5.3896 | 0.0 | 96.95 Neigh | 0.010087 | 0.010087 | 0.010087 | 0.0 | 0.18 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 0.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.1196 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1398368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398368 -10.011015 -10.011015 8.1331593 -4.1925522 4.4219133 24.170117 -10.011015 0 1398400 -10.011277 -10.011277 -0.42579709 -1.0302631 -0.63162809 0.38449991 -10.011277 0 1398500 -10.011292 -10.011292 -0.11710075 0.43874814 -0.5714055 -0.21864488 -10.011292 0 1398600 -10.011294 -10.011294 0.23201141 0.16685372 0.19101556 0.33816493 -10.011294 0 1398700 -10.011295 -10.011295 -0.11492337 -0.28786124 0.079550741 -0.13645961 -10.011295 0 1398800 -10.011296 -10.011296 0.051600296 0.09101286 0.037854322 0.025933706 -10.011296 0 1398900 -10.011296 -10.011296 0.020888967 0.017848062 0.0035196234 0.041299216 -10.011296 0 1399000 -10.011296 -10.011296 -0.0040190105 -0.0089015511 -0.0058348307 0.0026793502 -10.011296 0 1399100 -10.011296 -10.011296 -0.0020276246 0.0015736738 0.00014575251 -0.0078023 -10.011296 0 1399200 -10.011296 -10.011296 -0.0012356016 -0.0011428979 -0.00075711691 -0.0018067902 -10.011296 0 1399300 -10.011296 -10.011296 -0.00067133484 -0.00046596841 -0.00040558111 -0.001142455 -10.011296 0 1399400 -10.011296 -10.011296 -0.0011134297 -0.0014016189 -0.0011485204 -0.00079014983 -10.011296 0 1399425 -10.011296 -10.011296 -8.1245486e-09 8.7720181e-07 -1.0031276e-06 1.0155218e-07 -10.011296 0 Loop time of 8.11774 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0110153681 -10.0112957258 -10.0112957258 Force two-norm initial, final = 0.0668416 1.99515e-07 Force max component initial, final = 0.0633359 4.40382e-08 Final line search alpha, max atom move = 0.5 2.20191e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8629 | 7.8629 | 7.8629 | 0.0 | 96.86 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.25 Comm | 0.057449 | 0.057449 | 0.057449 | 0.0 | 0.71 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.02 Other | | 0.175 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399425 -10.005946 -10.005946 10.085247 -4.2321909 4.6454468 29.842484 -10.005946 0 1399500 -10.006348 -10.006348 -1.6365291 -2.5685905 -1.2176444 -1.1233524 -10.006348 0 1399600 -10.006357 -10.006357 -0.027170463 -0.11401733 0.061377299 -0.028871356 -10.006357 0 1399700 -10.006357 -10.006357 0.0056267542 0.014818829 0.011649348 -0.0095879145 -10.006357 0 1399800 -10.006357 -10.006357 0.0036360168 0.0022065458 -3.7172705e-05 0.0087386774 -10.006357 0 1399900 -10.006357 -10.006357 -0.0010978933 -0.00097310341 -0.00091273729 -0.0014078392 -10.006357 0 1400000 -10.006357 -10.006357 0.00018045755 0.0001959973 0.0002307374 0.00011463796 -10.006357 0 1400100 -10.006357 -10.006357 -6.0983152e-05 -7.5364227e-05 -8.6836042e-05 -2.0749188e-05 -10.006357 0 1400131 -10.006357 -10.006357 -1.2296911e-07 -9.6089113e-07 6.68056e-07 -7.6072191e-08 -10.006357 0 Loop time of 5.41612 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0059463791 -10.0063574143 -10.0063574143 Force two-norm initial, final = 0.0817992 1.12951e-07 Force max component initial, final = 0.078222 1.96976e-08 Final line search alpha, max atom move = 0.5 9.84882e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2366 | 5.2366 | 5.2366 | 0.0 | 96.69 Neigh | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.41 Comm | 0.039273 | 0.039273 | 0.039273 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.117 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48365 ave 48365 max 48365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48365 Ave neighs/atom = 416.94 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 : 1400131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400131 -10.009805 -10.009805 -6.6285332 -1.308451 0.61462843 -19.191777 -10.009805 0 1400200 -10.01 -10.01 -0.36543928 0.81514173 -0.57319204 -1.3382675 -10.01 0 1400300 -10.010007 -10.010007 0.25476129 0.22398477 0.3599337 0.18036539 -10.010007 0 1400400 -10.010007 -10.010007 -0.021782588 -0.21563862 0.1012681 0.049022756 -10.010007 0 1400500 -10.010008 -10.010008 0.15379125 0.15359071 -0.11326716 0.42105019 -10.010008 0 1400600 -10.010008 -10.010008 -0.011193301 0.004255772 0.0042407402 -0.042076414 -10.010008 0 1400700 -10.010008 -10.010008 -0.00090356024 -0.00065475372 -0.00065129887 -0.0014046281 -10.010008 0 1400800 -10.010008 -10.010008 -0.0027580793 -0.0042307835 -0.0042371443 0.00019368973 -10.010008 0 1400900 -10.010008 -10.010008 -6.7248346e-05 -0.00037772192 0.00016315975 1.2817135e-05 -10.010008 0 1400989 -10.010008 -10.010008 1.1637379e-05 3.5842026e-05 -4.1158625e-05 4.0228737e-05 -10.010008 0 Loop time of 6.70866 on 1 procs for 858 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 = -10.0098054856 -10.0100078584 -10.0100078584 Force two-norm initial, final = 0.0516796 1.99365e-07 Force max component initial, final = 0.0503227 1.07888e-07 Final line search alpha, max atom move = 1 1.07888e-07 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.497 | 6.497 | 6.497 | 0.0 | 96.85 Neigh | 0.019205 | 0.019205 | 0.019205 | 0.0 | 0.29 Comm | 0.04711 | 0.04711 | 0.04711 | 0.0 | 0.70 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.02 Other | | 0.1441 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 1400989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400989 -10.004775 -10.004775 9.9281599 -4.7641571 5.0269314 29.521705 -10.004775 0 1401000 -10.005089 -10.005089 3.226033 3.5153955 -5.7468453 11.909549 -10.005089 0 1401100 -10.005168 -10.005168 -0.0074155702 -0.27047126 0.053435661 0.19478889 -10.005168 0 1401200 -10.005171 -10.005171 0.017625392 0.034981916 -0.057278133 0.075172391 -10.005171 0 1401300 -10.005171 -10.005171 -0.073632935 -0.092985214 -0.078570727 -0.049342863 -10.005171 0 1401400 -10.005171 -10.005171 0.036464849 0.05882648 0.022060699 0.028507369 -10.005171 0 1401500 -10.005171 -10.005171 0.0023494026 -0.0017391446 0.0021570388 0.0066303135 -10.005171 0 1401600 -10.005171 -10.005171 -0.0018990754 -0.0016882998 -0.0020019213 -0.002007005 -10.005171 0 1401700 -10.005171 -10.005171 0.0011269314 0.00092668768 0.0011645684 0.001289538 -10.005171 0 1401781 -10.005171 -10.005171 4.0625637e-05 -7.4561472e-06 1.9224747e-05 0.00011010831 -10.005171 0 Loop time of 6.24834 on 1 procs for 792 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0047752628 -10.0051710112 -10.0051710112 Force two-norm initial, final = 0.0812837 7.54419e-07 Force max component initial, final = 0.0773879 2.88619e-07 Final line search alpha, max atom move = 0.5 1.4431e-07 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0428 | 6.0428 | 6.0428 | 0.0 | 96.71 Neigh | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.42 Comm | 0.044356 | 0.044356 | 0.044356 | 0.0 | 0.71 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.1337 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 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 : 1401781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401781 -10.000174 -10.000174 9.4993158 -4.3155236 4.475078 28.338393 -10.000174 0 1401800 -10.000489 -10.000489 0.52916586 -1.2511703 2.2019954 0.63667244 -10.000489 0 1401900 -10.000536 -10.000536 -0.023947994 -0.044725538 0.15999376 -0.1871122 -10.000536 0 1402000 -10.000537 -10.000537 0.11679501 0.080326651 0.15858664 0.11147173 -10.000537 0 1402100 -10.000538 -10.000538 0.15836471 0.2057574 0.1359712 0.13336551 -10.000538 0 1402200 -10.000539 -10.000539 0.012370332 0.024504161 0.033004095 -0.020397259 -10.000539 0 1402300 -10.000539 -10.000539 0.0031148599 0.010625561 0.0079203522 -0.0092013334 -10.000539 0 1402400 -10.000539 -10.000539 0.0031211921 0.017014582 0.0068333502 -0.014484356 -10.000539 0 1402500 -10.000539 -10.000539 0.0041049412 -0.0047591478 0.010238449 0.0068355221 -10.000539 0 1402600 -10.000539 -10.000539 -0.0043551502 -0.0028567147 -0.0040759367 -0.0061327991 -10.000539 0 1402700 -10.000539 -10.000539 9.662141e-05 0.000666086 -0.00042354312 4.7321352e-05 -10.000539 0 1402800 -10.000539 -10.000539 2.8539246e-05 4.6815664e-05 -1.4361873e-05 5.3163946e-05 -10.000539 0 1402900 -10.000539 -10.000539 1.5286952e-07 2.9080763e-06 1.5206637e-05 -1.7656104e-05 -10.000539 0 1402961 -10.000539 -10.000539 4.3200964e-06 1.1425065e-05 -2.3105675e-06 3.8457919e-06 -10.000539 0 Loop time of 9.12382 on 1 procs for 1180 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 = -10.0001735238 -10.0005393586 -10.0005393586 Force two-norm initial, final = 0.0778109 3.42234e-08 Force max component initial, final = 0.0743124 2.99738e-08 Final line search alpha, max atom move = 1 2.99738e-08 Iterations, force evaluations = 1180 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8385 | 8.8385 | 8.8385 | 0.0 | 96.87 Neigh | 0.022569 | 0.022569 | 0.022569 | 0.0 | 0.25 Comm | 0.064523 | 0.064523 | 0.064523 | 0.0 | 0.71 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.02 Other | | 0.1965 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48293 ave 48293 max 48293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48293 Ave neighs/atom = 416.319 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 : 1402961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402961 -9.9961396 -9.9961396 8.5438363 -3.5482181 3.7512274 25.4285 -9.9961396 0 1403000 -9.9964174 -9.9964174 -0.27900034 0.23680579 -1.2230428 0.14923603 -9.9964174 0 1403100 -9.9964313 -9.9964313 -0.17995504 0.017001767 -0.39481331 -0.16205357 -9.9964313 0 1403200 -9.9964318 -9.9964318 -0.022742709 0.0034321718 -0.04343116 -0.02822914 -9.9964318 0 1403300 -9.9964318 -9.9964318 -0.034551479 0.0051695023 -0.065994995 -0.042828944 -9.9964318 0 1403400 -9.9964318 -9.9964318 -0.021736268 -0.029680549 -0.0058772717 -0.029650982 -9.9964318 0 1403500 -9.9964318 -9.9964318 0.00045109991 0.00022534355 0.00051792531 0.00061003086 -9.9964318 0 1403512 -9.9964318 -9.9964318 0.00054781759 0.00029298867 0.00032349228 0.0010269718 -9.9964318 0 Loop time of 4.26188 on 1 procs for 551 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99613961442 -9.99643184911 -9.99643184911 Force two-norm initial, final = 0.0695865 3.16185e-06 Force max component initial, final = 0.0667049 2.69391e-06 Final line search alpha, max atom move = 1 2.69391e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1239 | 4.1239 | 4.1239 | 0.0 | 96.76 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.35 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 0.71 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.02 Other | | 0.09189 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403512 -9.9928165 -9.9928165 7.0312259 -3.0455428 2.9691922 21.170028 -9.9928165 0 1403600 -9.9930199 -9.9930199 -0.012815489 0.048884482 -0.12400985 0.036678907 -9.9930199 0 1403700 -9.9930207 -9.9930207 0.013147362 0.0080805599 0.020503862 0.010857663 -9.9930207 0 1403800 -9.9930208 -9.9930208 -0.038051902 -0.0076542069 -0.078863236 -0.027638262 -9.9930208 0 1403900 -9.9930208 -9.9930208 0.00042921588 -0.0004287058 5.1428673e-05 0.0016649248 -9.9930208 0 1403953 -9.9930208 -9.9930208 8.2499128e-05 -0.00013891989 0.0001711369 0.00021528038 -9.9930208 0 Loop time of 3.38773 on 1 procs for 441 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 = -9.99281649827 -9.99302079028 -9.99302079028 Force two-norm initial, final = 0.05791 8.38344e-07 Force max component initial, final = 0.0555519 5.64903e-07 Final line search alpha, max atom move = 1 5.64903e-07 Iterations, force evaluations = 441 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2734 | 3.2734 | 3.2734 | 0.0 | 96.62 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 0.49 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.02 Other | | 0.07277 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 Neighbor list builds = 16 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403953 -9.9902625 -9.9902625 5.3987926 -2.3347001 2.1858542 16.345224 -9.9902625 0 1404000 -9.9903804 -9.9903804 0.30999504 0.44418797 0.28182263 0.20397452 -9.9903804 0 1404100 -9.9903847 -9.9903847 -0.19797325 -0.064252742 -0.20495179 -0.32471523 -9.9903847 0 1404200 -9.9903848 -9.9903848 -0.0043454489 -0.040533297 0.0049158586 0.022581091 -9.9903848 0 1404300 -9.9903848 -9.9903848 -0.0019023869 -0.0022022883 -0.0017615438 -0.0017433286 -9.9903848 0 1404400 -9.9903848 -9.9903848 0.0012907171 0.00043963466 0.0020067432 0.0014257734 -9.9903848 0 1404421 -9.9903848 -9.9903848 -3.3958879e-05 -3.8036693e-05 -4.9073506e-06 -5.8932595e-05 -9.9903848 0 Loop time of 3.62762 on 1 procs for 468 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9902624589 -9.99038478066 -9.99038478066 Force two-norm initial, final = 0.0446688 2.40714e-07 Force max component initial, final = 0.0429031 1.54685e-07 Final line search alpha, max atom move = 0.5 7.73423e-08 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 96.46 Neigh | 0.02286 | 0.02286 | 0.02286 | 0.0 | 0.63 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 Other | | 0.07811 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1404421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404421 -9.9884983 -9.9884983 4.0254939 -1.3725668 1.7068655 11.742183 -9.9884983 0 1404500 -9.9885546 -9.9885546 -0.37423721 -0.40139612 -0.54354729 -0.1777682 -9.9885546 0 1404600 -9.9885576 -9.9885576 -0.029334861 0.20172601 -0.094144622 -0.19558597 -9.9885576 0 1404700 -9.9885585 -9.9885585 -0.061081061 -0.081054342 0.040931968 -0.14312081 -9.9885585 0 1404800 -9.9885591 -9.9885591 -0.0034776351 -0.042249388 0.010418746 0.021397737 -9.9885591 0 1404900 -9.9885591 -9.9885591 0.0089995839 0.007634186 0.0072044058 0.01216016 -9.9885591 0 1405000 -9.9885591 -9.9885591 0.0037183889 0.0029399221 0.0019943199 0.0062209246 -9.9885591 0 1405100 -9.9885591 -9.9885591 0.0021377858 -0.00019330339 0.001704182 0.0049024788 -9.9885591 0 1405162 -9.9885591 -9.9885591 1.9596223e-05 -0.00021443061 -0.00012078525 0.00039400453 -9.9885591 0 Loop time of 5.71618 on 1 procs for 741 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 = -9.98849834088 -9.98855910967 -9.98855910967 Force two-norm initial, final = 0.0319934 1.3828e-06 Force max component initial, final = 0.0308276 1.0344e-06 Final line search alpha, max atom move = 1 1.0344e-06 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5425 | 5.5425 | 5.5425 | 0.0 | 96.96 Neigh | 0.0083985 | 0.0083985 | 0.0083985 | 0.0 | 0.15 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.70 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.02 Other | | 0.1241 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1405162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405162 -9.9875337 -9.9875337 1.9666223 -1.0942811 0.82801088 6.166137 -9.9875337 0 1405200 -9.9875505 -9.9875505 -0.03460842 -0.25551486 0.27954925 -0.12785965 -9.9875505 0 1405300 -9.9875516 -9.9875516 -0.021776644 -0.029196979 -0.0001424618 -0.035990492 -9.9875516 0 1405400 -9.9875517 -9.9875517 0.0019447111 -0.0067092911 0.0019094566 0.010633968 -9.9875517 0 1405500 -9.9875517 -9.9875517 0.00010924198 0.002578137 0.016724581 -0.018974992 -9.9875517 0 1405600 -9.9875517 -9.9875517 -0.0006480162 -3.8207233e-05 -0.00054107732 -0.001364764 -9.9875517 0 1405700 -9.9875517 -9.9875517 0.0004299961 0.00025112036 0.00051135042 0.00052751754 -9.9875517 0 1405800 -9.9875517 -9.9875517 -0.0001009946 -8.4643669e-05 -0.00016809837 -5.0241745e-05 -9.9875517 0 1405867 -9.9875517 -9.9875517 2.8056478e-06 -2.6487175e-06 1.4258812e-05 -3.1931507e-06 -9.9875517 0 Loop time of 5.35271 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98753367167 -9.98755165702 -9.98755165702 Force two-norm initial, final = 0.016941 4.76902e-08 Force max component initial, final = 0.016191 3.74435e-08 Final line search alpha, max atom move = 0.5 1.87217e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1953 | 5.1953 | 5.1953 | 0.0 | 97.06 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 0.07 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.70 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.1148 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1405867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405867 -9.9873623 -9.9873623 0.38944095 -0.16647784 0.16219254 1.1726081 -9.9873623 0 1405900 -9.9873629 -9.9873629 0.087638956 0.11275634 0.09506655 0.055093978 -9.9873629 0 1406000 -9.9873629 -9.9873629 0.029996497 0.029778739 0.033548173 0.026662578 -9.9873629 0 1406100 -9.9873629 -9.9873629 0.0024083935 0.002538244 0.0023900814 0.0022968552 -9.9873629 0 1406200 -9.9873629 -9.9873629 0.0018678984 0.0019537788 0.0019829009 0.0016670155 -9.9873629 0 1406300 -9.9873629 -9.9873629 -0.0031688693 -0.0054967831 -0.0019333634 -0.0020764613 -9.9873629 0 1406400 -9.9873629 -9.9873629 -0.00042101703 0.00089531958 -0.00056802205 -0.0015903486 -9.9873629 0 1406500 -9.9873629 -9.9873629 0.00023504823 0.00036518185 2.6682858e-05 0.00031327999 -9.9873629 0 1406600 -9.9873629 -9.9873629 6.8244041e-06 9.4950203e-06 -3.1721382e-06 1.415033e-05 -9.9873629 0 1406700 -9.9873629 -9.9873629 3.952403e-07 6.308553e-07 4.2752638e-07 1.2733921e-07 -9.9873629 0 1406800 -9.9873629 -9.9873629 3.4029056e-09 -6.0749136e-10 6.9824357e-10 1.0117965e-08 -9.9873629 0 1406900 -9.9873629 -9.9873629 3.9522986e-10 -2.5969789e-10 7.081101e-10 7.3727736e-10 -9.9873629 0 1406943 -9.9873629 -9.9873629 8.725288e-12 5.4797948e-11 4.7184571e-11 -7.5806654e-11 -9.9873629 0 Loop time of 8.35694 on 1 procs for 1076 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 = -9.9873622788 -9.9873629413 -9.9873629413 Force two-norm initial, final = 0.00320684 5.19501e-13 Force max component initial, final = 0.00307928 1.99069e-13 Final line search alpha, max atom move = 0.5 9.95345e-14 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1169 | 8.1169 | 8.1169 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057499 | 0.057499 | 0.057499 | 0.0 | 0.69 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.02 Other | | 0.1809 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406943 -9.9879895 -9.9879895 -1.1830547 0.65949659 -0.49596196 -3.7126988 -9.9879895 0 1407000 -9.987996 -9.987996 0.00833386 0.29364236 -0.099848951 -0.16879183 -9.987996 0 1407100 -9.9879963 -9.9879963 0.093257652 0.1001513 0.082259596 0.097362062 -9.9879963 0 1407200 -9.9879963 -9.9879963 -0.00086693884 -0.0081910098 0.0012911175 0.0042990757 -9.9879963 0 1407300 -9.9879963 -9.9879963 9.852402e-06 0.00058592033 0.00049805698 -0.0010544201 -9.9879963 0 1407400 -9.9879963 -9.9879963 0.0024125835 0.00053448663 0.003946592 0.002756672 -9.9879963 0 1407500 -9.9879963 -9.9879963 -0.00014716264 0.00075732839 -0.00047728957 -0.00072152675 -9.9879963 0 1407600 -9.9879963 -9.9879963 -0.00022442687 -0.00050859894 -0.00050980751 0.00034512585 -9.9879963 0 1407700 -9.9879963 -9.9879963 7.1103367e-08 -6.2546378e-06 7.4597603e-06 -9.9181247e-07 -9.9879963 0 1407800 -9.9879963 -9.9879963 -1.7557401e-06 1.2344723e-05 -2.3242613e-06 -1.5287682e-05 -9.9879963 0 1407900 -9.9879963 -9.9879963 -3.3709706e-09 6.481898e-08 -6.8307739e-08 -6.6241536e-09 -9.9879963 0 1407998 -9.9879963 -9.9879963 3.2017981e-10 7.9188081e-10 -8.5405536e-11 2.5406414e-10 -9.9879963 0 Loop time of 8.07187 on 1 procs for 1055 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98798954772 -9.98799627226 -9.98799627226 Force two-norm initial, final = 0.0101988 6.04482e-12 Force max component initial, final = 0.00974975 2.0794e-12 Final line search alpha, max atom move = 0.5 1.0397e-12 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.836 | 7.836 | 7.836 | 0.0 | 97.08 Neigh | 0.002394 | 0.002394 | 0.002394 | 0.0 | 0.03 Comm | 0.057038 | 0.057038 | 0.057038 | 0.0 | 0.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.175 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1407998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407998 -9.9894167 -9.9894167 -2.8996307 1.1657768 -1.205535 -8.6591339 -9.9894167 0 1408000 -9.9894187 -9.9894187 -0.82357894 -1.1243768 -1.0959271 -0.25043301 -9.9894187 0 1408100 -9.9894523 -9.9894523 -0.074626908 -0.12961796 0.16504198 -0.25930475 -9.9894523 0 1408200 -9.9894527 -9.9894527 0.0013194217 -0.080299063 0.034679332 0.049577996 -9.9894527 0 1408300 -9.9894528 -9.9894528 0.048312104 0.019673687 0.059242916 0.066019709 -9.9894528 0 1408400 -9.9894528 -9.9894528 0.010217332 0.0024277382 0.011744138 0.016480121 -9.9894528 0 1408500 -9.9894528 -9.9894528 -0.0011758293 -0.00054295792 -0.00090419031 -0.0020803395 -9.9894528 0 1408600 -9.9894528 -9.9894528 0.0022058783 0.0025618765 0.00030358476 0.0037521737 -9.9894528 0 1408700 -9.9894528 -9.9894528 -8.4617716e-05 -0.00010936861 -0.00013846227 -6.0222691e-06 -9.9894528 0 1408704 -9.9894528 -9.9894528 2.5745781e-07 -4.448822e-07 5.1856596e-07 6.9868967e-07 -9.9894528 0 Loop time of 5.45564 on 1 procs for 706 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 = -9.98941668761 -9.98945284288 -9.98945284288 Force two-norm initial, final = 0.0236363 2.33165e-07 Force max component initial, final = 0.0227382 4.6479e-08 Final line search alpha, max atom move = 0.5 2.32395e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2914 | 5.2914 | 5.2914 | 0.0 | 96.99 Neigh | 0.0068326 | 0.0068326 | 0.0068326 | 0.0 | 0.13 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.70 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.1179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48376 ave 48376 max 48376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48376 Ave neighs/atom = 417.034 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 : 1408704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408704 -9.9916375 -9.9916375 -4.4184156 1.8411019 -1.7432855 -13.353063 -9.9916375 0 1408800 -9.9917238 -9.9917238 -0.015115129 0.042688001 0.17043344 -0.25846683 -9.9917238 0 1408900 -9.9917242 -9.9917242 -0.017606153 -0.023068283 -0.012348675 -0.017401501 -9.9917242 0 1409000 -9.9917242 -9.9917242 0.0016139697 0.00077080882 0.0056885713 -0.001617471 -9.9917242 0 1409100 -9.9917242 -9.9917242 -0.00017840398 -0.00034177447 -5.5470963e-05 -0.00013796651 -9.9917242 0 1409106 -9.9917242 -9.9917242 -1.4447218e-05 7.1922034e-06 1.3817647e-05 -6.4351505e-05 -9.9917242 0 Loop time of 3.17013 on 1 procs for 402 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99163747239 -9.99172417629 -9.99172417629 Force two-norm initial, final = 0.0364164 4.44653e-07 Force max component initial, final = 0.0350597 1.68963e-07 Final line search alpha, max atom move = 0.5 8.44816e-08 Iterations, force evaluations = 402 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0703 | 3.0703 | 3.0703 | 0.0 | 96.85 Neigh | 0.0088232 | 0.0088232 | 0.0088232 | 0.0 | 0.28 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.02 Other | | 0.06806 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409106 -9.9946342 -9.9946342 -5.7743556 2.4218746 -2.46075 -17.284191 -9.9946342 0 1409200 -9.9947873 -9.9947873 -0.035388087 0.055726452 -0.10499017 -0.056900545 -9.9947873 0 1409300 -9.9947876 -9.9947876 -0.0068416552 -0.018074097 0.0084928567 -0.010943725 -9.9947876 0 1409400 -9.9947876 -9.9947876 -0.0037433233 -0.0031185618 -0.011590354 0.0034789458 -9.9947876 0 1409461 -9.9947876 -9.9947876 -5.9657978e-07 -7.0530447e-06 -4.9768506e-06 1.0240156e-05 -9.9947876 0 Loop time of 2.80304 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99463422503 -9.99478761427 -9.99478761427 Force two-norm initial, final = 0.0472627 9.47867e-07 Force max component initial, final = 0.0453727 2.81838e-07 Final line search alpha, max atom move = 0.5 1.40919e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.708 | 2.708 | 2.708 | 0.0 | 96.61 Neigh | 0.013976 | 0.013976 | 0.013976 | 0.0 | 0.50 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.06072 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 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 : 1409461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409461 -9.998362 -9.998362 -7.0067921 3.0207191 -3.0580077 -20.983088 -9.998362 0 1409500 -9.9985818 -9.9985818 -1.535493 1.4051131 -0.59664435 -5.4149477 -9.9985818 0 1409600 -9.9985891 -9.9985891 -0.42757544 -0.32377862 -0.032365742 -0.92658195 -9.9985891 0 1409700 -9.9985917 -9.9985917 0.20481643 0.16414514 0.22448888 0.22581527 -9.9985917 0 1409800 -9.9985926 -9.9985926 -0.089569014 -0.1164847 -0.10833724 -0.043885099 -9.9985926 0 1409900 -9.998593 -9.998593 -0.024573269 -0.049934816 0.011769649 -0.035554641 -9.998593 0 1410000 -9.998593 -9.998593 -0.00034632917 0.00093530942 -0.0012645502 -0.00070974675 -9.998593 0 1410100 -9.998593 -9.998593 0.00038776307 0.00026166902 0.00043643005 0.00046519015 -9.998593 0 1410168 -9.998593 -9.998593 -2.3174238e-07 -3.6838914e-07 -3.3553777e-07 8.6997732e-09 -9.998593 0 Loop time of 5.54972 on 1 procs for 707 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 = -9.99836201879 -9.99859302566 -9.99859302566 Force two-norm initial, final = 0.057434 2.80698e-08 Force max component initial, final = 0.0550689 7.82203e-09 Final line search alpha, max atom move = 0.5 3.91102e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3763 | 5.3763 | 5.3763 | 0.0 | 96.87 Neigh | 0.014166 | 0.014166 | 0.014166 | 0.0 | 0.26 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.02 Other | | 0.119 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1410168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410168 -10.002712 -10.002712 -8.0689266 3.3656732 -3.7049044 -23.867549 -10.002712 0 1410200 -10.002992 -10.002992 0.18313179 -0.19060226 0.28310872 0.45688892 -10.002992 0 1410300 -10.003018 -10.003018 -0.059525899 0.072364665 -0.099415778 -0.15152658 -10.003018 0 1410400 -10.003018 -10.003018 -0.0012472562 -0.038836863 0.02069827 0.014396824 -10.003018 0 1410500 -10.003018 -10.003018 0.023311221 0.096570246 -0.027447194 0.00081061181 -10.003018 0 1410600 -10.003018 -10.003018 0.00067006809 -8.6325598e-05 -0.0085881585 0.010684688 -10.003018 0 1410700 -10.003018 -10.003018 2.0301962e-05 2.1047677e-05 3.8674118e-05 1.1840919e-06 -10.003018 0 1410764 -10.003018 -10.003018 -6.0577093e-06 -2.5435627e-05 -9.0917869e-07 8.1716779e-06 -10.003018 0 Loop time of 4.65059 on 1 procs for 596 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 = -10.0027124025 -10.0030179182 -10.0030179182 Force two-norm initial, final = 0.0653939 7.97978e-08 Force max component initial, final = 0.0626203 6.67058e-08 Final line search alpha, max atom move = 1 6.67058e-08 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4986 | 4.4986 | 4.4986 | 0.0 | 96.73 Neigh | 0.019048 | 0.019048 | 0.019048 | 0.0 | 0.41 Comm | 0.033036 | 0.033036 | 0.033036 | 0.0 | 0.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.09898 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 1410764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410764 -10.007464 -10.007464 -8.5835927 3.8502537 -4.2141887 -25.386843 -10.007464 0 1410800 -10.007799 -10.007799 -0.25027567 -0.49188853 -0.96388379 0.70494532 -10.007799 0 1410900 -10.007816 -10.007816 0.0290324 -0.056985956 0.067143216 0.07693994 -10.007816 0 1411000 -10.007816 -10.007816 0.10887831 -0.089216078 0.27565618 0.14019483 -10.007816 0 1411100 -10.007817 -10.007817 0.015385297 -0.17285275 0.15785512 0.061153517 -10.007817 0 1411200 -10.007817 -10.007817 -0.040451356 -0.054799723 -0.034615791 -0.031938555 -10.007817 0 1411300 -10.007817 -10.007817 -1.6473476e-05 -6.8365316e-05 -0.00039558853 0.00041453342 -10.007817 0 1411372 -10.007817 -10.007817 -6.1121473e-06 -1.7619664e-05 -3.1969902e-05 3.1253124e-05 -10.007817 0 Loop time of 4.80699 on 1 procs for 608 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0074643109 -10.0078170586 -10.0078170586 Force two-norm initial, final = 0.0697717 1.50391e-07 Force max component initial, final = 0.0665838 8.38257e-08 Final line search alpha, max atom move = 1 8.38257e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6421 | 4.6421 | 4.6421 | 0.0 | 96.57 Neigh | 0.026028 | 0.026028 | 0.026028 | 0.0 | 0.54 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 0.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.02 Other | | 0.1035 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411372 -10.012223 -10.012223 -8.6282554 3.998492 -4.6461935 -25.237065 -10.012223 0 1411400 -10.012532 -10.012532 0.22654583 -1.5744374 0.14012179 2.1139531 -10.012532 0 1411500 -10.012567 -10.012567 -0.1128012 -0.19000828 -0.32605535 0.17766001 -10.012567 0 1411600 -10.012568 -10.012568 -0.020177664 -0.037874096 -0.031107904 0.0084490092 -10.012568 0 1411700 -10.012568 -10.012568 -0.0013093001 -0.0037601203 -0.0014132214 0.0012454415 -10.012568 0 1411800 -10.012568 -10.012568 0.00033299586 0.00043288535 0.00058094506 -1.4842834e-05 -10.012568 0 1411900 -10.012568 -10.012568 0.00020504773 0.00044132368 5.0456431e-05 0.00012336307 -10.012568 0 1412000 -10.012568 -10.012568 6.943169e-05 6.9657912e-05 0.00011972054 1.8916616e-05 -10.012568 0 1412078 -10.012568 -10.012568 -5.2644778e-08 -6.6547548e-08 -5.1689026e-08 -3.9697759e-08 -10.012568 0 Loop time of 5.46064 on 1 procs for 706 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 = -10.0122227226 -10.0125676393 -10.0125676393 Force two-norm initial, final = 0.0695818 1.02795e-08 Force max component initial, final = 0.0661674 2.10147e-09 Final line search alpha, max atom move = 0.5 1.05074e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2661 | 5.2661 | 5.2661 | 0.0 | 96.44 Neigh | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.64 Comm | 0.040587 | 0.040587 | 0.040587 | 0.0 | 0.74 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1177 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1412078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412078 -10.016347 -10.016347 -7.114139 4.3122731 -4.6669106 -20.98778 -10.016347 0 1412100 -10.01656 -10.01656 -1.1307581 -0.15373579 -1.9858566 -1.2526819 -10.01656 0 1412200 -10.016593 -10.016593 0.019552371 0.0047455626 0.01591173 0.037999821 -10.016593 0 1412300 -10.016594 -10.016594 2.0182027e-05 0.017890831 -0.0056215464 -0.012208738 -10.016594 0 1412400 -10.016594 -10.016594 0.0068622147 0.0038182721 0.024377985 -0.0076096133 -10.016594 0 1412500 -10.016594 -10.016594 -0.0025305654 -0.0029883475 -0.0018759832 -0.0027273656 -10.016594 0 1412600 -10.016594 -10.016594 0.00014756071 0.00013661687 4.9295105e-05 0.00025677015 -10.016594 0 1412700 -10.016594 -10.016594 -3.6038118e-06 -2.2726244e-06 -3.522036e-06 -5.0167748e-06 -10.016594 0 1412784 -10.016594 -10.016594 1.1427567e-10 -2.1660273e-10 1.1998569e-09 -6.4042713e-10 -10.016594 0 Loop time of 5.53491 on 1 procs for 706 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 = -10.0163471948 -10.0165937666 -10.0165937666 Force two-norm initial, final = 0.058762 1.44177e-10 Force max component initial, final = 0.0550075 3.2555e-11 Final line search alpha, max atom move = 0.5 1.62775e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3553 | 5.3553 | 5.3553 | 0.0 | 96.75 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 0.38 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 0.71 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.02 Other | | 0.1183 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1412784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412784 -10.018941 -10.018941 -4.3496222 4.2788154 -4.307323 -13.020359 -10.018941 0 1412800 -10.019016 -10.019016 -0.17660713 -0.6795282 -0.022379314 0.17208612 -10.019016 0 1412900 -10.019036 -10.019036 0.4095512 0.43244893 0.37882196 0.41738271 -10.019036 0 1413000 -10.019036 -10.019036 0.031164106 0.05670172 0.04881627 -0.01202567 -10.019036 0 1413100 -10.019036 -10.019036 -0.0038143794 0.00317061 0.0050929754 -0.019706724 -10.019036 0 1413200 -10.019036 -10.019036 -0.0059289275 -0.0035260285 -0.0040351208 -0.010225633 -10.019036 0 1413300 -10.019036 -10.019036 -0.0011101851 -0.0010541188 -0.00098924531 -0.0012871912 -10.019036 0 1413400 -10.019036 -10.019036 -0.00025665136 4.2780643e-05 -7.6260065e-05 -0.00073647467 -10.019036 0 1413500 -10.019036 -10.019036 -2.1329032e-05 -2.6867349e-05 -1.9857207e-05 -1.7262539e-05 -10.019036 0 1413533 -10.019036 -10.019036 9.2124388e-06 -1.8451048e-05 1.7402053e-05 2.8686311e-05 -10.019036 0 Loop time of 5.83408 on 1 procs for 749 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0189410628 -10.0190362336 -10.0190362336 Force two-norm initial, final = 0.0384127 1.95079e-07 Force max component initial, final = 0.034116 7.51678e-08 Final line search alpha, max atom move = 0.5 3.75839e-08 Iterations, force evaluations = 749 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6507 | 5.6507 | 5.6507 | 0.0 | 96.86 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 0.27 Comm | 0.041533 | 0.041533 | 0.041533 | 0.0 | 0.71 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.1252 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 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 : 1413533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413533 -10.019129 -10.019129 0.0011737926 3.9980089 -3.3969402 -0.59754729 -10.019129 0 1413600 -10.01913 -10.01913 -0.027848818 -0.032025997 -0.0083484002 -0.043172057 -10.01913 0 1413700 -10.01913 -10.01913 -0.021305683 -0.015307771 -0.01312698 -0.035482297 -10.01913 0 1413800 -10.01913 -10.01913 -0.010429008 -0.0037109377 -0.0066055752 -0.020970512 -10.01913 0 1413900 -10.01913 -10.01913 -0.0019602006 -0.00042693565 -0.0047865482 -0.0006671179 -10.01913 0 1414000 -10.01913 -10.01913 -6.2635909e-05 -0.00022924385 5.7315136e-05 -1.5979015e-05 -10.01913 0 1414100 -10.01913 -10.01913 -3.5445002e-06 -3.905592e-05 2.6455486e-05 1.9669333e-06 -10.01913 0 1414200 -10.01913 -10.01913 -1.8011187e-08 -5.8824663e-07 8.475345e-08 4.4945962e-07 -10.01913 0 1414243 -10.01913 -10.01913 -1.4080012e-09 -6.6470849e-10 -1.8056092e-09 -1.7536859e-09 -10.01913 0 Loop time of 5.54969 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0191290952 -10.019130292 -10.019130292 Force two-norm initial, final = 0.0138395 6.41093e-11 Force max component initial, final = 0.0104739 1.52179e-11 Final line search alpha, max atom move = 0.5 7.60895e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.391 | 5.391 | 5.391 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03832 | 0.03832 | 0.03832 | 0.0 | 0.69 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1193 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48617 ave 48617 max 48617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48617 Ave neighs/atom = 419.112 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 : 1414243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414243 -10.016501 -10.016501 4.9148765 3.0358976 -2.2360187 13.944751 -10.016501 0 1414300 -10.016596 -10.016596 0.39020278 0.26719958 0.49357743 0.40983134 -10.016596 0 1414400 -10.016599 -10.016599 -0.047433371 -0.17510052 0.0075249343 0.02527547 -10.016599 0 1414500 -10.016599 -10.016599 0.0325266 0.010063506 0.031391018 0.056125276 -10.016599 0 1414600 -10.016599 -10.016599 -0.00017881688 0.004478375 -0.015402049 0.010387223 -10.016599 0 1414700 -10.016599 -10.016599 0.014047637 0.01616432 0.012344587 0.013634005 -10.016599 0 1414800 -10.016599 -10.016599 -0.00017097333 0.00083110213 0.00030525388 -0.001649276 -10.016599 0 1414812 -10.016599 -10.016599 -0.00041506159 -0.00030320972 -0.00026740878 -0.00067456627 -10.016599 0 Loop time of 4.40691 on 1 procs for 569 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 = -10.0165005665 -10.0165989521 -10.0165989521 Force two-norm initial, final = 0.0387333 2.21874e-06 Force max component initial, final = 0.036532 1.76713e-06 Final line search alpha, max atom move = 1 1.76713e-06 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2726 | 4.2726 | 4.2726 | 0.0 | 96.95 Neigh | 0.0099409 | 0.0099409 | 0.0099409 | 0.0 | 0.23 Comm | 0.030301 | 0.030301 | 0.030301 | 0.0 | 0.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.02 Other | | 0.09321 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1414812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414812 -10.011515 -10.011515 9.6458132 2.0231439 -0.72801659 27.642312 -10.011515 0 1414900 -10.011875 -10.011875 0.072303887 -0.33742184 0.14383011 0.41050339 -10.011875 0 1415000 -10.011877 -10.011877 0.21217462 0.19860977 0.16213249 0.27578161 -10.011877 0 1415100 -10.011877 -10.011877 -0.048123819 0.068766425 0.056043523 -0.2691814 -10.011877 0 1415200 -10.011877 -10.011877 -0.15063928 -0.17764216 -0.15596424 -0.11831144 -10.011877 0 1415300 -10.011877 -10.011877 0.00046821002 0.00070529028 0.0012581891 -0.00055884929 -10.011877 0 1415400 -10.011877 -10.011877 2.3763285e-05 2.0836633e-05 2.8335699e-05 2.2117522e-05 -10.011877 0 1415500 -10.011877 -10.011877 -2.8204892e-07 -6.6384726e-07 -1.4400016e-06 1.2577021e-06 -10.011877 0 1415533 -10.011877 -10.011877 -2.6546243e-09 1.0657899e-07 -2.9528382e-11 -1.1451333e-07 -10.011877 0 Loop time of 5.58857 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0115150815 -10.0118772101 -10.0118772101 Force two-norm initial, final = 0.0744392 7.65596e-10 Force max component initial, final = 0.0724289 3.00028e-10 Final line search alpha, max atom move = 0.5 1.50014e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4117 | 5.4117 | 5.4117 | 0.0 | 96.84 Neigh | 0.015731 | 0.015731 | 0.015731 | 0.0 | 0.28 Comm | 0.039623 | 0.039623 | 0.039623 | 0.0 | 0.71 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.02 Other | | 0.1204 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1415533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415533 -10.005188 -10.005188 12.72009 0.64052136 0.31586964 37.203878 -10.005188 0 1415600 -10.0058 -10.0058 0.15967423 -1.2375606 1.0976458 0.61893754 -10.0058 0 1415700 -10.005811 -10.005811 -0.012392895 -0.011126238 0.013280775 -0.039333222 -10.005811 0 1415800 -10.005811 -10.005811 -0.043526218 -0.092195585 -0.0091390476 -0.029244022 -10.005811 0 1415900 -10.005811 -10.005811 -0.0011392391 -0.0033706621 0.00013077018 -0.00017782537 -10.005811 0 1416000 -10.005811 -10.005811 -0.00054966578 0.00028250088 -0.0022601529 0.00032865465 -10.005811 0 1416028 -10.005811 -10.005811 0.001116501 0.0004708151 0.0017042932 0.0011743947 -10.005811 0 Loop time of 3.82297 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0051884312 -10.0058113606 -10.0058113606 Force two-norm initial, final = 0.0998925 5.58217e-06 Force max component initial, final = 0.0975143 4.46889e-06 Final line search alpha, max atom move = 1 4.46889e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.69 | 3.69 | 3.69 | 0.0 | 96.52 Neigh | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.56 Comm | 0.028408 | 0.028408 | 0.028408 | 0.0 | 0.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.02 Other | | 0.08231 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416028 -9.9985076 -9.9985076 13.841916 -0.89222867 1.0000748 41.417902 -9.9985076 0 1416100 -9.9992411 -9.9992411 -0.235534 0.99720065 -0.14995384 -1.5538488 -9.9992411 0 1416200 -9.9992572 -9.9992572 -0.02203402 0.0075123778 0.018002382 -0.09161682 -9.9992572 0 1416300 -9.9992575 -9.9992575 0.036355152 0.054201237 0.041260212 0.013604008 -9.9992575 0 1416400 -9.9992576 -9.9992576 0.017078715 0.0073437296 -0.0043078475 0.048200262 -9.9992576 0 1416500 -9.9992576 -9.9992576 -0.0073781767 -0.013724479 -0.018575742 0.010165691 -9.9992576 0 1416600 -9.9992576 -9.9992576 -0.00038100747 -0.00057011929 -0.00047790792 -9.4995207e-05 -9.9992576 0 1416633 -9.9992576 -9.9992576 -0.0003407625 -0.00047588235 -0.00057431507 2.7909933e-05 -9.9992576 0 Loop time of 4.67015 on 1 procs for 605 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99850755029 -9.99925759487 -9.99925759487 Force two-norm initial, final = 0.111245 1.97084e-06 Force max component initial, final = 0.108607 1.50665e-06 Final line search alpha, max atom move = 1 1.50665e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.504 | 4.504 | 4.504 | 0.0 | 96.44 Neigh | 0.030602 | 0.030602 | 0.030602 | 0.0 | 0.66 Comm | 0.034623 | 0.034623 | 0.034623 | 0.0 | 0.74 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.1 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1416633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416633 -9.9921047 -9.9921047 13.673538 -1.9197395 1.4536078 41.486746 -9.9921047 0 1416700 -9.9928315 -9.9928315 -0.094314392 -0.16077201 -0.083839181 -0.038331983 -9.9928315 0 1416800 -9.9928485 -9.9928485 0.01965809 0.069319551 -0.083615062 0.07326978 -9.9928485 0 1416900 -9.9928486 -9.9928486 0.10177533 0.12625106 0.11572648 0.063348462 -9.9928486 0 1417000 -9.9928486 -9.9928486 8.8248875e-05 0.001113854 0.001407616 -0.0022567234 -9.9928486 0 1417100 -9.9928486 -9.9928486 -0.012101621 -0.028048278 0.0054207201 -0.013677305 -9.9928486 0 1417200 -9.9928486 -9.9928486 0.00046525824 0.00069922237 0.00022600334 0.00047054902 -9.9928486 0 1417300 -9.9928486 -9.9928486 -0.0017551057 -0.001943137 -0.0016599074 -0.0016622726 -9.9928486 0 1417353 -9.9928486 -9.9928486 1.1754724e-06 1.7146468e-06 2.8897418e-06 -1.0779714e-06 -9.9928486 0 Loop time of 5.61352 on 1 procs for 720 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9921046665 -9.99284864449 -9.99284864449 Force two-norm initial, final = 0.111552 1.32299e-07 Force max component initial, final = 0.108841 3.77575e-08 Final line search alpha, max atom move = 0.5 1.88787e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4317 | 5.4317 | 5.4317 | 0.0 | 96.76 Neigh | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.38 Comm | 0.039798 | 0.039798 | 0.039798 | 0.0 | 0.71 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.1198 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48397 ave 48397 max 48397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48397 Ave neighs/atom = 417.216 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 : 1417353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417353 -9.9863213 -9.9863213 12.856826 -2.0531552 1.4654932 39.15814 -9.9863213 0 1417400 -9.9869426 -9.9869426 -7.1124753 -5.9994732 -5.1344091 -10.203543 -9.9869426 0 1417500 -9.9869662 -9.9869662 -0.15293766 -0.024434071 -0.059246074 -0.37513284 -9.9869662 0 1417600 -9.9869671 -9.9869671 -0.10632446 -0.072359789 -0.19142888 -0.055184709 -9.9869671 0 1417700 -9.986968 -9.986968 -0.038705384 0.054452664 -0.13697065 -0.033598167 -9.986968 0 1417800 -9.9869686 -9.9869686 -0.022169359 -0.03235958 0.011137115 -0.045285613 -9.9869686 0 1417900 -9.9869687 -9.9869687 -0.023951298 0.040866956 -0.038707897 -0.074012955 -9.9869687 0 1418000 -9.9869687 -9.9869687 0.0091262729 0.00060810299 0.04081091 -0.014040194 -9.9869687 0 1418100 -9.9869688 -9.9869688 0.004932161 0.010100643 0.0050956736 -0.00039983363 -9.9869688 0 1418200 -9.9869688 -9.9869688 -1.1357423e-05 0.0017767114 -2.3455556e-05 -0.0017873281 -9.9869688 0 1418300 -9.9869688 -9.9869688 -0.00012974672 -1.0145894e-05 -0.00012190488 -0.00025718939 -9.9869688 0 1418400 -9.9869688 -9.9869688 -2.4517375e-06 -3.5284832e-06 -6.9016439e-06 3.0749145e-06 -9.9869688 0 1418414 -9.9869688 -9.9869688 8.8427355e-09 9.0104813e-08 2.8180443e-08 -9.175705e-08 -9.9869688 0 Loop time of 8.24782 on 1 procs for 1061 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 = -9.98632130533 -9.98696875219 -9.98696875219 Force two-norm initial, final = 0.105288 2.65324e-09 Force max component initial, final = 0.102785 4.37796e-10 Final line search alpha, max atom move = 0.5 2.18898e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9887 | 7.9887 | 7.9887 | 0.0 | 96.86 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.26 Comm | 0.05756 | 0.05756 | 0.05756 | 0.0 | 0.70 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.1788 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1418414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418414 -9.981285 -9.981285 11.315869 -2.2952644 1.40071 34.842162 -9.981285 0 1418500 -9.9817875 -9.9817875 0.046383424 -0.51367199 0.28586546 0.3669568 -9.9817875 0 1418600 -9.9817944 -9.9817944 -0.080606935 0.15985327 -0.17578742 -0.22588666 -9.9817944 0 1418700 -9.9817968 -9.9817968 -0.079117375 -0.32133585 0.066558508 0.017425216 -9.9817968 0 1418800 -9.9817994 -9.9817994 0.27974738 0.23894956 0.32163087 0.2786617 -9.9817994 0 1418900 -9.9817997 -9.9817997 0.014494617 0.036650728 0.026817204 -0.019984082 -9.9817997 0 1419000 -9.9817997 -9.9817997 -0.00022894239 0.0081548064 0.01223829 -0.021079924 -9.9817997 0 1419100 -9.9817998 -9.9817998 -0.0030867981 0.0088661864 0.0047468022 -0.022873383 -9.9817998 0 1419200 -9.9817998 -9.9817998 -0.018678269 -0.015248317 -0.019828284 -0.020958207 -9.9817998 0 1419300 -9.9817998 -9.9817998 0.00018373559 0.00093702516 0.0015584582 -0.0019442766 -9.9817998 0 1419357 -9.9817998 -9.9817998 -0.00018225612 -0.00023950717 -0.00010711658 -0.0002001446 -9.9817998 0 Loop time of 7.23888 on 1 procs for 943 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 = -9.98128496866 -9.98179976626 -9.98179976626 Force two-norm initial, final = 0.0937673 9.06712e-07 Force max component initial, final = 0.0915004 6.29305e-07 Final line search alpha, max atom move = 1 6.29305e-07 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0147 | 7.0147 | 7.0147 | 0.0 | 96.90 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 0.20 Comm | 0.050406 | 0.050406 | 0.050406 | 0.0 | 0.70 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.1578 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419357 -9.9770389 -9.9770389 9.4728238 -2.5146512 1.1939366 29.739186 -9.9770389 0 1419400 -9.9774004 -9.9774004 -0.061365736 -0.23074338 0.22897159 -0.18232542 -9.9774004 0 1419500 -9.9774162 -9.9774162 -0.052282759 -0.015485218 -0.089165028 -0.052198032 -9.9774162 0 1419600 -9.9774163 -9.9774163 -0.060813114 -0.092915581 -0.04592391 -0.043599851 -9.9774163 0 1419700 -9.9774163 -9.9774163 0.0030182095 0.0016900355 0.005626405 0.001738188 -9.9774163 0 1419718 -9.9774163 -9.9774163 1.2759808e-05 1.1295761e-05 2.3371898e-05 3.6117657e-06 -9.9774163 0 Loop time of 2.86352 on 1 procs for 361 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97703885802 -9.97741627705 -9.97741627705 Force two-norm initial, final = 0.0801452 8.78171e-07 Force max component initial, final = 0.0781344 1.97455e-07 Final line search alpha, max atom move = 0.5 9.87277e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7635 | 2.7635 | 2.7635 | 0.0 | 96.51 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 0.57 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.02 Other | | 0.06243 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1419718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419718 -9.9735788 -9.9735788 7.7400752 -2.1329875 0.92937085 24.423842 -9.9735788 0 1419800 -9.9738351 -9.9738351 0.014627456 -0.10720765 0.11025492 0.040835096 -9.9738351 0 1419900 -9.9738357 -9.9738357 0.01466651 -0.014113219 0.038505973 0.019606777 -9.9738357 0 1420000 -9.9738358 -9.9738358 0.00423213 -0.0020365722 0.003004921 0.011728041 -9.9738358 0 1420100 -9.9738358 -9.9738358 0.00097316878 -0.00013921149 0.002218197 0.00084052079 -9.9738358 0 1420200 -9.9738358 -9.9738358 0.00047741507 -0.00092032953 0.0017175915 0.00063498326 -9.9738358 0 1420300 -9.9738358 -9.9738358 -0.00036225004 -0.00030503617 -0.00041173867 -0.00036997527 -9.9738358 0 1420400 -9.9738358 -9.9738358 8.1286325e-06 6.8816287e-05 -4.4339345e-05 -9.104516e-08 -9.9738358 0 1420500 -9.9738358 -9.9738358 2.503502e-06 -1.3213166e-06 -1.6798636e-06 1.0511686e-05 -9.9738358 0 1420600 -9.9738358 -9.9738358 -5.5986451e-07 -5.9546406e-06 -3.6942645e-06 7.9693116e-06 -9.9738358 0 1420700 -9.9738358 -9.9738358 -3.4207042e-06 -2.0908076e-06 -2.502095e-06 -5.66921e-06 -9.9738358 0 1420790 -9.9738358 -9.9738358 -6.1437874e-08 -1.3881774e-06 -1.8587332e-06 3.062597e-06 -9.9738358 0 Loop time of 8.36642 on 1 procs for 1072 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97357884217 -9.97383575884 -9.97383575884 Force two-norm initial, final = 0.06583 1.19396e-08 Force max component initial, final = 0.0641941 8.04951e-09 Final line search alpha, max atom move = 0.5 4.02475e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1121 | 8.1121 | 8.1121 | 0.0 | 96.96 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 0.18 Comm | 0.058272 | 0.058272 | 0.058272 | 0.0 | 0.70 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.1791 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1420790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420790 -9.97089 -9.97089 5.9289098 -1.916722 0.76601621 18.937435 -9.97089 0 1420800 -9.9710146 -9.9710146 0.0096087276 5.9180336 -1.6834178 -4.2057896 -9.9710146 0 1420900 -9.9710472 -9.9710472 -0.084678538 0.27825415 -0.11175455 -0.42053522 -9.9710472 0 1421000 -9.9710475 -9.9710475 -0.0033903683 -0.097719562 0.013489024 0.074059433 -9.9710475 0 1421100 -9.9710475 -9.9710475 -0.001834682 -0.0035633696 -0.0022711789 0.00033050245 -9.9710475 0 1421200 -9.9710475 -9.9710475 0.002876385 0.0013762353 0.005274225 0.0019786946 -9.9710475 0 1421252 -9.9710475 -9.9710475 -7.8001288e-05 0.00012460602 -0.00017270583 -0.00018590406 -9.9710475 0 Loop time of 3.62984 on 1 procs for 462 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97088995413 -9.97104750685 -9.97104750685 Force two-norm initial, final = 0.0511215 1.02192e-06 Force max component initial, final = 0.0497902 4.88777e-07 Final line search alpha, max atom move = 1 4.88777e-07 Iterations, force evaluations = 462 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5097 | 3.5097 | 3.5097 | 0.0 | 96.69 Neigh | 0.01617 | 0.01617 | 0.01617 | 0.0 | 0.45 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.02 Other | | 0.07738 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1421252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421252 -9.9689438 -9.9689438 4.3672733 -1.3164797 0.58608112 13.832219 -9.9689438 0 1421300 -9.9690249 -9.9690249 -0.019737085 -0.0033887222 0.073088971 -0.1289115 -9.9690249 0 1421400 -9.9690281 -9.9690281 -0.024701758 0.29546157 0.0093956968 -0.37896254 -9.9690281 0 1421500 -9.9690282 -9.9690282 0.0063536592 0.063526804 0.055247627 -0.099713454 -9.9690282 0 1421600 -9.9690282 -9.9690282 0.019574286 0.023053619 0.053477424 -0.017808183 -9.9690282 0 1421700 -9.9690282 -9.9690282 0.0042166825 0.0055863269 0.0053047283 0.0017589923 -9.9690282 0 1421800 -9.9690282 -9.9690282 -0.0039487961 -0.0031079039 -0.0033465517 -0.0053919329 -9.9690282 0 1421900 -9.9690282 -9.9690282 0.00081700109 0.00024276534 9.6976358e-06 0.0021985403 -9.9690282 0 1422000 -9.9690282 -9.9690282 0.002696892 0.0021666763 0.0037167733 0.0022072264 -9.9690282 0 1422100 -9.9690282 -9.9690282 -0.00041309129 -0.00032304887 0.00094473183 -0.0018609568 -9.9690282 0 1422200 -9.9690282 -9.9690282 -0.00020356691 -1.731439e-05 -0.00079601502 0.00020262867 -9.9690282 0 1422300 -9.9690282 -9.9690282 0.00033620878 0.00026542852 0.00032217046 0.00042102734 -9.9690282 0 1422309 -9.9690282 -9.9690282 -1.1767697e-06 -1.1607924e-05 8.1515885e-06 -7.3973765e-08 -9.9690282 0 Loop time of 8.3004 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96894378922 -9.96902822964 -9.96902822964 Force two-norm initial, final = 0.037307 2.19907e-07 Force max component initial, final = 0.036377 4.91391e-08 Final line search alpha, max atom move = 0.5 2.45696e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0529 | 8.0529 | 8.0529 | 0.0 | 97.02 Neigh | 0.0091634 | 0.0091634 | 0.0091634 | 0.0 | 0.11 Comm | 0.05777 | 0.05777 | 0.05777 | 0.0 | 0.70 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1422309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422309 -9.9677298 -9.9677298 2.665392 -0.90563845 0.3038027 8.5980118 -9.9677298 0 1422400 -9.9677629 -9.9677629 -0.057754429 -0.13584743 0.021066012 -0.058481867 -9.9677629 0 1422500 -9.9677629 -9.9677629 0.021047664 0.041988158 0.0041746669 0.016980166 -9.9677629 0 1422600 -9.9677629 -9.9677629 0.0010201818 -0.00087857273 -0.0098117301 0.013750848 -9.9677629 0 1422700 -9.9677629 -9.9677629 0.0010668128 0.00097277365 -0.00028694821 0.0025146129 -9.9677629 0 1422800 -9.9677629 -9.9677629 -0.0003581452 0.00072407181 -0.00025732725 -0.0015411802 -9.9677629 0 1422900 -9.9677629 -9.9677629 2.8208523e-05 4.0845901e-05 2.5171167e-05 1.8608501e-05 -9.9677629 0 1423000 -9.9677629 -9.9677629 1.602558e-07 -6.1467926e-07 -2.082548e-06 3.1779947e-06 -9.9677629 0 1423015 -9.9677629 -9.9677629 -3.0334218e-09 2.7553373e-08 -2.0933933e-08 -1.5719706e-08 -9.9677629 0 Loop time of 5.46183 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96772977506 -9.96776293895 -9.96776293895 Force two-norm initial, final = 0.0232103 4.23873e-09 Force max component initial, final = 0.0226161 8.73747e-10 Final line search alpha, max atom move = 0.5 4.36873e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2974 | 5.2974 | 5.2974 | 0.0 | 96.99 Neigh | 0.0083339 | 0.0083339 | 0.0083339 | 0.0 | 0.15 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.70 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.1169 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1423015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423015 -9.9672295 -9.9672295 1.1520225 -0.27598412 0.10858365 3.6234679 -9.9672295 0 1423100 -9.9672354 -9.9672354 -0.11207503 -0.225234 0.015391322 -0.12638241 -9.9672354 0 1423200 -9.9672354 -9.9672354 -0.0061554968 0.0020183814 -0.016295424 -0.0041894481 -9.9672354 0 1423300 -9.9672354 -9.9672354 0.0035001737 0.0064734359 -0.0010467531 0.0050738383 -9.9672354 0 1423400 -9.9672354 -9.9672354 -0.00022607998 0.00040646605 -0.00021987363 -0.00086483237 -9.9672354 0 1423500 -9.9672354 -9.9672354 -6.0322178e-05 -0.00010432651 -9.9822086e-05 2.3182067e-05 -9.9672354 0 1423504 -9.9672354 -9.9672354 -1.3244709e-05 -7.3709918e-05 2.3554921e-05 1.042087e-05 -9.9672354 0 Loop time of 3.78606 on 1 procs for 489 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 = -9.96722951188 -9.96723543686 -9.96723543686 Force two-norm initial, final = 0.00975216 2.08777e-07 Force max component initial, final = 0.00953229 1.9392e-07 Final line search alpha, max atom move = 1 1.9392e-07 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6727 | 3.6727 | 3.6727 | 0.0 | 97.01 Neigh | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.09 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Other | | 0.08294 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423504 -9.9674349 -9.9674349 -0.34329104 0.201823 0.017573468 -1.2492696 -9.9674349 0 1423600 -9.9674356 -9.9674356 0.00010154701 -8.6510316e-05 -0.00051400998 0.00090516132 -9.9674356 0 1423700 -9.9674356 -9.9674356 0.0029812165 0.0026829864 0.0034623772 0.002798286 -9.9674356 0 1423800 -9.9674356 -9.9674356 -1.4161754e-07 2.4903232e-07 9.6938751e-08 -7.7082369e-07 -9.9674356 0 1423870 -9.9674356 -9.9674356 -1.3448655e-08 3.6638745e-09 -2.5869493e-08 -1.8140346e-08 -9.9674356 0 Loop time of 2.73632 on 1 procs for 366 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96743490223 -9.96743564689 -9.96743564689 Force two-norm initial, final = 0.00339754 1.35676e-09 Force max component initial, final = 0.00328664 3.47581e-10 Final line search alpha, max atom move = 0.5 1.7379e-10 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6573 | 2.6573 | 2.6573 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 0.70 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.02 Other | | 0.05945 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423870 -9.9683499 -9.9683499 -1.9634777 0.53927417 -0.24238898 -6.1873183 -9.9683499 0 1423900 -9.9683663 -9.9683663 -0.0073308825 0.012403659 0.0059757131 -0.040372019 -9.9683663 0 1424000 -9.9683675 -9.9683675 0.0058050567 -0.014617447 0.0081560381 0.023876579 -9.9683675 0 1424100 -9.9683675 -9.9683675 -0.012960862 -0.020174866 -0.014445109 -0.0042626119 -9.9683675 0 1424200 -9.9683675 -9.9683675 -0.0031671526 0.0011251205 -0.0040550571 -0.006571521 -9.9683675 0 1424300 -9.9683675 -9.9683675 -0.00025974405 -0.00027377033 -9.4159029e-05 -0.0004113028 -9.9683675 0 1424400 -9.9683675 -9.9683675 -1.1160853e-05 -1.2739194e-05 -2.7410751e-05 6.6673866e-06 -9.9683675 0 1424469 -9.9683675 -9.9683675 -1.63973e-05 -1.7658878e-05 -1.2649767e-05 -1.8883253e-05 -9.9683675 0 Loop time of 4.67631 on 1 procs for 599 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 = -9.96834994355 -9.96836747876 -9.96836747876 Force two-norm initial, final = 0.0166629 7.58348e-08 Force max component initial, final = 0.0162776 4.96781e-08 Final line search alpha, max atom move = 1 4.96781e-08 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5394 | 4.5394 | 4.5394 | 0.0 | 97.07 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.04 Comm | 0.03324 | 0.03324 | 0.03324 | 0.0 | 0.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.1008 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1424469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424469 -9.9699849 -9.9699849 -3.3621405 1.0318734 -0.43390373 -10.684391 -9.9699849 0 1424500 -9.9700335 -9.9700335 -0.10591448 1.2028631 -0.50858354 -1.012023 -9.9700335 0 1424600 -9.9700389 -9.9700389 0.15261255 0.15663574 0.30184076 -0.00063883444 -9.9700389 0 1424700 -9.9700395 -9.9700395 0.075800985 0.082202377 0.12663864 0.018561933 -9.9700395 0 1424800 -9.9700397 -9.9700397 0.13437919 0.16292604 0.11214991 0.12806163 -9.9700397 0 1424900 -9.9700398 -9.9700398 0.0015262448 -0.0093049108 0.0025887714 0.011294874 -9.9700398 0 1425000 -9.9700398 -9.9700398 0.0025194163 0.00037782313 0.00271658 0.0044638457 -9.9700398 0 1425100 -9.9700398 -9.9700398 -4.8896925e-07 -2.6600784e-05 -6.2237194e-06 3.1357596e-05 -9.9700398 0 1425174 -9.9700398 -9.9700398 -2.948856e-07 -1.6103037e-06 1.8027979e-07 5.4536712e-07 -9.9700398 0 Loop time of 5.49592 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96998487017 -9.97003983218 -9.97003983218 Force two-norm initial, final = 0.0288225 5.57366e-09 Force max component initial, final = 0.028106 4.23527e-09 Final line search alpha, max atom move = 0.5 2.11764e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3303 | 5.3303 | 5.3303 | 0.0 | 96.99 Neigh | 0.006824 | 0.006824 | 0.006824 | 0.0 | 0.12 Comm | 0.038557 | 0.038557 | 0.038557 | 0.0 | 0.70 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.1191 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1425174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425174 -9.9723535 -9.9723535 -4.8009797 1.4154635 -0.61480686 -15.203596 -9.9723535 0 1425200 -9.9724554 -9.9724554 -0.033143194 0.61743485 0.17093721 -0.88780164 -9.9724554 0 1425300 -9.9724669 -9.9724669 -0.010439362 0.031211248 -0.11681453 0.054285193 -9.9724669 0 1425400 -9.9724671 -9.9724671 0.016317997 -0.0091649457 -0.0012302348 0.059349172 -9.9724671 0 1425500 -9.9724671 -9.9724671 -0.021386377 -0.016076591 -0.027597268 -0.020485271 -9.9724671 0 1425600 -9.9724672 -9.9724672 -0.0013675157 -0.0064688986 -0.0021698494 0.0045362009 -9.9724672 0 1425700 -9.9724672 -9.9724672 0.00010976867 -0.00017301069 -0.0003767485 0.00087906521 -9.9724672 0 1425800 -9.9724672 -9.9724672 0.0001512004 0.00013218807 8.2166516e-06 0.00031319649 -9.9724672 0 1425880 -9.9724672 -9.9724672 -8.7998338e-07 -6.4832213e-06 5.2088663e-06 -1.3655951e-06 -9.9724672 0 Loop time of 5.44009 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97235354684 -9.97246717072 -9.97246717072 Force two-norm initial, final = 0.0410007 3.44489e-07 Force max component initial, final = 0.0399876 6.49716e-08 Final line search alpha, max atom move = 0.5 3.24858e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2812 | 5.2812 | 5.2812 | 0.0 | 97.08 Neigh | 0.003969 | 0.003969 | 0.003969 | 0.0 | 0.07 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 0.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.1162 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1425880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425880 -9.9754803 -9.9754803 -6.2520055 1.6390832 -0.7988933 -19.596206 -9.9754803 0 1425900 -9.9756536 -9.9756536 0.44752669 -0.072966633 1.2012058 0.21434087 -9.9756536 0 1426000 -9.9756729 -9.9756729 0.19006132 0.023152508 0.1911437 0.35588776 -9.9756729 0 1426100 -9.9756731 -9.9756731 0.0014410278 0.00084860745 -0.0073312822 0.010805758 -9.9756731 0 1426200 -9.9756731 -9.9756731 -0.0018045279 -0.0036654103 -0.0012543539 -0.00049381938 -9.9756731 0 1426300 -9.9756731 -9.9756731 -2.654965e-06 -4.8188054e-06 -1.4767246e-05 1.1621157e-05 -9.9756731 0 1426379 -9.9756731 -9.9756731 1.0889611e-05 1.2346393e-05 1.939128e-05 9.3116046e-07 -9.9756731 0 Loop time of 3.88267 on 1 procs for 499 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 = -9.97548027221 -9.97567311416 -9.97567311416 Force two-norm initial, final = 0.0528052 6.05462e-08 Force max component initial, final = 0.051529 5.09764e-08 Final line search alpha, max atom move = 1 5.09764e-08 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7589 | 3.7589 | 3.7589 | 0.0 | 96.81 Neigh | 0.010635 | 0.010635 | 0.010635 | 0.0 | 0.27 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 0.71 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.02 Other | | 0.08485 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1426379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426379 -9.9793864 -9.9793864 -7.5089904 2.027495 -0.91127473 -23.643192 -9.9793864 0 1426400 -9.9796391 -9.9796391 -0.49151293 -0.32427299 -1.1289123 -0.021353509 -9.9796391 0 1426500 -9.9796747 -9.9796747 0.60499639 0.44417475 0.9289832 0.44183123 -9.9796747 0 1426600 -9.9796758 -9.9796758 -0.09206213 -0.03104296 -0.026875387 -0.21826804 -9.9796758 0 1426700 -9.9796759 -9.9796759 0.0090520482 -0.0076397709 -0.044518212 0.079314128 -9.9796759 0 1426800 -9.979676 -9.979676 0.03844748 0.037631446 0.11213525 -0.03442426 -9.979676 0 1426900 -9.979676 -9.979676 -0.00070551806 -0.0018046163 -0.0015586181 0.0012466803 -9.979676 0 1427000 -9.979676 -9.979676 0.0010438572 0.0019647923 0.0010944502 7.2329317e-05 -9.979676 0 1427085 -9.979676 -9.979676 -7.9183537e-07 -4.3173481e-06 5.7341344e-06 -3.7922924e-06 -9.979676 0 Loop time of 5.50242 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97938635038 -9.97967601096 -9.97967601096 Force two-norm initial, final = 0.0637297 6.7288e-07 Force max component initial, final = 0.0621522 1.32731e-07 Final line search alpha, max atom move = 0.5 6.63656e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.333 | 5.333 | 5.333 | 0.0 | 96.92 Neigh | 0.010596 | 0.010596 | 0.010596 | 0.0 | 0.19 Comm | 0.038845 | 0.038845 | 0.038845 | 0.0 | 0.71 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.119 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1427085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427085 -9.9840765 -9.9840765 -8.7639227 2.1219334 -1.0166861 -27.397015 -9.9840765 0 1427100 -9.9844034 -9.9844034 0.084277215 -6.5042492 1.6213992 5.1356817 -9.9844034 0 1427200 -9.9844756 -9.9844756 -0.04114828 -0.63398835 -0.21536672 0.72591023 -9.9844756 0 1427300 -9.984477 -9.984477 0.0033226548 0.0029601093 0.018861566 -0.011853711 -9.984477 0 1427400 -9.984477 -9.984477 0.010336345 0.058946648 0.018952705 -0.046890318 -9.984477 0 1427500 -9.984477 -9.984477 0.00012815239 0.0015149973 0.00066705989 -0.0017976 -9.984477 0 1427600 -9.984477 -9.984477 0.00026190164 0.00018032411 4.7351433e-05 0.00055802938 -9.984477 0 1427700 -9.984477 -9.984477 -1.7696879e-05 -2.1554945e-05 -2.0444615e-05 -1.1091076e-05 -9.984477 0 1427719 -9.984477 -9.984477 1.6562546e-06 -3.7017372e-06 -1.7214974e-06 1.0391998e-05 -9.984477 0 Loop time of 4.98209 on 1 procs for 634 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98407649204 -9.98447700428 -9.98447700428 Force two-norm initial, final = 0.0738091 2.99323e-08 Force max component initial, final = 0.0719941 2.73086e-08 Final line search alpha, max atom move = 1 2.73086e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.817 | 4.817 | 4.817 | 0.0 | 96.69 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.42 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 0.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.02 Other | | 0.1074 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1427719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427719 -9.9895168 -9.9895168 -10.171282 1.7928328 -1.2361424 -31.070537 -9.9895168 0 1427800 -9.9900311 -9.9900311 -0.81419066 0.69638187 -2.4655054 -0.67344844 -9.9900311 0 1427900 -9.9900353 -9.9900353 -0.074780303 -0.048110122 -0.061404512 -0.11482628 -9.9900353 0 1428000 -9.9900354 -9.9900354 0.0044314914 0.0003289791 0.0035938305 0.0093716646 -9.9900354 0 1428100 -9.9900354 -9.9900354 -0.0031964025 0.001226638 -0.0045028449 -0.0063130004 -9.9900354 0 1428200 -9.9900354 -9.9900354 0.00022189395 0.0002742057 0.00032046849 7.1007659e-05 -9.9900354 0 1428300 -9.9900354 -9.9900354 -2.8657137e-06 -1.4649017e-05 1.0131868e-05 -4.0799917e-06 -9.9900354 0 1428400 -9.9900354 -9.9900354 -1.1123e-08 -1.0963474e-08 -2.1679172e-07 1.943862e-07 -9.9900354 0 1428427 -9.9900354 -9.9900354 3.3609247e-07 4.0328282e-07 2.6953725e-07 3.3545734e-07 -9.9900354 0 Loop time of 5.54552 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9895167917 -9.99003542221 -9.99003542221 Force two-norm initial, final = 0.0835747 1.5514e-09 Force max component initial, final = 0.0816133 1.05872e-09 Final line search alpha, max atom move = 1 1.05872e-09 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.353 | 5.353 | 5.353 | 0.0 | 96.53 Neigh | 0.030207 | 0.030207 | 0.030207 | 0.0 | 0.54 Comm | 0.04073 | 0.04073 | 0.04073 | 0.0 | 0.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.1206 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1428427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428427 -9.9956056 -9.9956056 -10.967573 1.5923283 -1.1079085 -33.387139 -9.9956056 0 1428500 -9.9962093 -9.9962093 0.8651288 0.30923743 0.38496272 1.9011862 -9.9962093 0 1428600 -9.996222 -9.996222 0.28411624 0.35412335 0.28397023 0.21425513 -9.996222 0 1428700 -9.9962221 -9.9962221 -0.018659778 -0.019106753 -0.024772227 -0.012100353 -9.9962221 0 1428800 -9.9962221 -9.9962221 -0.0038307109 -0.0010862994 -0.0016366448 -0.0087691884 -9.9962221 0 1428900 -9.9962221 -9.9962221 0.0022778394 0.0015508238 0.00030418494 0.0049785093 -9.9962221 0 1429000 -9.9962221 -9.9962221 -0.00087895684 -3.1665783e-05 -0.00024001092 -0.0023651938 -9.9962221 0 1429100 -9.9962221 -9.9962221 0.00055579359 -0.00023422638 5.1728345e-05 0.0018498788 -9.9962221 0 1429200 -9.9962221 -9.9962221 0.0016420959 0.0046310907 0.00014933298 0.00014586394 -9.9962221 0 1429300 -9.9962221 -9.9962221 -2.2480261e-05 -1.9066639e-05 2.326196e-05 -7.1636103e-05 -9.9962221 0 1429400 -9.9962221 -9.9962221 -3.6011832e-05 -6.0163879e-05 -3.0911274e-05 -1.6960344e-05 -9.9962221 0 1429500 -9.9962221 -9.9962221 -1.3923221e-08 7.8085513e-08 2.4491462e-07 -3.647698e-07 -9.9962221 0 1429589 -9.9962221 -9.9962221 -5.1651977e-08 1.2759039e-07 3.7688164e-07 -6.5942796e-07 -9.9962221 0 Loop time of 9.11855 on 1 procs for 1162 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99560556135 -9.99622214066 -9.99622214066 Force two-norm initial, final = 0.0897574 2.02291e-09 Force max component initial, final = 0.0876568 1.73138e-09 Final line search alpha, max atom move = 1 1.73138e-09 Iterations, force evaluations = 1162 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8151 | 8.8151 | 8.8151 | 0.0 | 96.67 Neigh | 0.037772 | 0.037772 | 0.037772 | 0.0 | 0.41 Comm | 0.065856 | 0.065856 | 0.065856 | 0.0 | 0.72 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.02 Other | | 0.1982 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1429589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429589 -10.002098 -10.002098 -11.326456 1.1435292 -0.78963842 -34.333258 -10.002098 0 1429600 -10.002633 -10.002633 1.386426 0.3904658 3.3085632 0.46024916 -10.002633 0 1429700 -10.002758 -10.002758 -0.013906938 -0.13685694 0.041074002 0.054062125 -10.002758 0 1429800 -10.002759 -10.002759 0.017302281 0.021803011 0.027098664 0.0030051691 -10.002759 0 1429900 -10.002759 -10.002759 -0.003917788 -0.0029298833 -0.0016029752 -0.0072205055 -10.002759 0 1430000 -10.002759 -10.002759 -3.4179103e-05 0.00011767898 -0.0013169799 0.0010967636 -10.002759 0 1430100 -10.002759 -10.002759 0.00040170028 0.00047185304 0.00022921971 0.00050402809 -10.002759 0 1430200 -10.002759 -10.002759 1.6422346e-05 2.318356e-05 1.651823e-05 9.5652482e-06 -10.002759 0 1430295 -10.002759 -10.002759 1.2116023e-10 -2.7922365e-07 2.3608545e-07 4.3501687e-08 -10.002759 0 Loop time of 5.53633 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0020977057 -10.0027588638 -10.0027588638 Force two-norm initial, final = 0.0922298 4.35937e-09 Force max component initial, final = 0.0900951 1.22324e-09 Final line search alpha, max atom move = 0.5 6.11618e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3409 | 5.3409 | 5.3409 | 0.0 | 96.47 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 0.64 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.1185 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1430295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430295 -10.00852 -10.00852 -11.036501 0.23045697 -0.49201342 -32.847947 -10.00852 0 1430300 -10.008897 -10.008897 -21.120692 -14.002172 -14.83627 -34.523635 -10.008897 0 1430400 -10.009131 -10.009131 -0.053090735 -0.34619982 -0.093208546 0.28013616 -10.009131 0 1430500 -10.009132 -10.009132 0.032603688 0.012438344 0.011746192 0.073626529 -10.009132 0 1430600 -10.009132 -10.009132 -0.00015814918 -0.00017020057 -0.00013021727 -0.0001740297 -10.009132 0 1430650 -10.009132 -10.009132 8.1665448e-09 8.8693604e-07 -1.0248694e-06 1.6243298e-07 -10.009132 0 Loop time of 2.79195 on 1 procs for 355 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 = -10.0085196309 -10.0091317938 -10.0091317938 Force two-norm initial, final = 0.0881916 2.93777e-08 Force max component initial, final = 0.0861543 6.16243e-09 Final line search alpha, max atom move = 0.5 3.08121e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6851 | 2.6851 | 2.6851 | 0.0 | 96.17 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 0.89 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Other | | 0.06052 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1430650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430650 -10.014137 -10.014137 -9.6474476 -1.0531699 0.12183215 -28.011005 -10.014137 0 1430700 -10.01456 -10.01456 -0.99319265 -1.6030633 1.0967726 -2.4732873 -10.01456 0 1430800 -10.014578 -10.014578 -0.0097516952 0.014563713 0.0061797859 -0.049998585 -10.014578 0 1430900 -10.014579 -10.014579 0.0071843736 0.00026739723 0.0029245425 0.018361181 -10.014579 0 1431000 -10.014579 -10.014579 -6.5049463e-05 0.0043990684 0.0025517213 -0.007145938 -10.014579 0 1431100 -10.014579 -10.014579 -0.0057746341 0.0013939921 -0.021806694 0.0030887997 -10.014579 0 1431200 -10.014579 -10.014579 -2.2880661e-05 -9.3434339e-07 -4.0238335e-05 -2.7469304e-05 -10.014579 0 1431300 -10.014579 -10.014579 1.9047373e-06 3.4257039e-06 5.4124566e-07 1.7472623e-06 -10.014579 0 1431400 -10.014579 -10.014579 6.1261797e-07 4.1816991e-07 3.6883052e-07 1.0508535e-06 -10.014579 0 1431500 -10.014579 -10.014579 6.2084734e-07 6.1224882e-07 1.336326e-07 1.1166606e-06 -10.014579 0 1431535 -10.014579 -10.014579 5.460166e-07 4.8699882e-07 6.3373517e-07 5.1731582e-07 -10.014579 0 Loop time of 6.96763 on 1 procs for 885 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 = -10.0141365473 -10.0145788638 -10.0145788638 Force two-norm initial, final = 0.0752416 2.58111e-09 Force max component initial, final = 0.0734337 1.66079e-09 Final line search alpha, max atom move = 1 1.66079e-09 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7451 | 6.7451 | 6.7451 | 0.0 | 96.81 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.32 Comm | 0.049147 | 0.049147 | 0.049147 | 0.0 | 0.71 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.02 Other | | 0.1497 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1431535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431535 -10.018005 -10.018005 -6.6988721 -2.3752978 1.2562701 -18.977589 -10.018005 0 1431600 -10.01819 -10.01819 -0.15811502 -0.44189908 0.62285555 -0.65530155 -10.01819 0 1431700 -10.018197 -10.018197 -0.38682806 -0.24583652 -1.0309332 0.11628553 -10.018197 0 1431800 -10.018199 -10.018199 0.052041156 0.50701165 -0.25779799 -0.093090197 -10.018199 0 1431900 -10.018201 -10.018201 -0.044372966 -0.0076223841 0.023056366 -0.14855288 -10.018201 0 1432000 -10.018201 -10.018201 -0.004988041 -0.06035699 0.048471832 -0.0030789651 -10.018201 0 1432100 -10.018201 -10.018201 0.0026849291 -0.0013678982 0.0033876479 0.0060350374 -10.018201 0 1432200 -10.018201 -10.018201 -0.011033856 -0.012152193 -0.013865501 -0.0070838735 -10.018201 0 1432264 -10.018201 -10.018201 -3.882056e-05 -7.3033276e-05 -3.3768301e-06 -4.0051575e-05 -10.018201 0 Loop time of 5.63945 on 1 procs for 729 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180047578 -10.0182007505 -10.0182007505 Force two-norm initial, final = 0.0514085 4.4097e-07 Force max component initial, final = 0.0497325 1.91335e-07 Final line search alpha, max atom move = 0.5 9.56677e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4599 | 5.4599 | 5.4599 | 0.0 | 96.82 Neigh | 0.016118 | 0.016118 | 0.016118 | 0.0 | 0.29 Comm | 0.041356 | 0.041356 | 0.041356 | 0.0 | 0.73 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.1211 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1432264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432264 -10.019301 -10.019301 -2.1568854 -3.4295636 2.7554992 -5.7965919 -10.019301 0 1432300 -10.019319 -10.019319 -0.022996863 -0.0079585874 0.010135664 -0.071167665 -10.019319 0 1432400 -10.01932 -10.01932 0.016746982 -0.011576628 0.04491009 0.016907485 -10.01932 0 1432500 -10.01932 -10.01932 0.0037963809 -0.0079968606 0.0061659996 0.013220004 -10.01932 0 1432600 -10.01932 -10.01932 -0.0050932761 -0.0030869503 -0.0089805196 -0.0032123584 -10.01932 0 1432700 -10.01932 -10.01932 -0.0084640755 -0.006946513 -0.0083820022 -0.010063711 -10.01932 0 1432800 -10.01932 -10.01932 0.00050704003 0.00016092007 0.00096235643 0.00039784358 -10.01932 0 1432900 -10.01932 -10.01932 -7.5567263e-05 -3.6622789e-05 -0.00013557296 -5.4506042e-05 -10.01932 0 1432970 -10.01932 -10.01932 -1.7334949e-09 -2.0249343e-06 1.077984e-06 9.4174983e-07 -10.01932 0 Loop time of 5.58657 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0193012161 -10.0193197784 -10.0193197784 Force two-norm initial, final = 0.0193718 1.95191e-07 Force max component initial, final = 0.0151866 4.70018e-08 Final line search alpha, max atom move = 0.5 2.35009e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4226 | 5.4226 | 5.4226 | 0.0 | 97.06 Neigh | 0.004118 | 0.004118 | 0.004118 | 0.0 | 0.07 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.69 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.02 Other | | 0.1203 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 1432970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432970 -10.017842 -10.017842 2.7606274 -4.2588461 4.1160537 8.4246748 -10.017842 0 1433000 -10.017875 -10.017875 -0.057775939 -0.040590568 -0.13771994 0.004982687 -10.017875 0 1433100 -10.017878 -10.017878 -0.0013557379 -0.019276228 0.013343158 0.0018658565 -10.017878 0 1433200 -10.017878 -10.017878 -0.0015289604 -0.00060568948 -0.0016075063 -0.0023736854 -10.017878 0 1433300 -10.017878 -10.017878 -0.0016774106 -0.0032081638 0.00042495197 -0.00224902 -10.017878 0 1433400 -10.017878 -10.017878 -1.2707306e-06 0.00015890071 -0.00050809608 0.00034538318 -10.017878 0 1433500 -10.017878 -10.017878 -5.7862715e-05 -0.00014065288 -4.7535968e-05 1.4600701e-05 -10.017878 0 1433600 -10.017878 -10.017878 6.589134e-06 9.5687527e-06 7.4492248e-06 2.7494247e-06 -10.017878 0 1433676 -10.017878 -10.017878 -2.8308442e-08 -2.6493409e-08 -3.4900623e-08 -2.3531295e-08 -10.017878 0 Loop time of 5.45309 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0178420888 -10.0178779716 -10.0178779716 Force two-norm initial, final = 0.0274045 4.60093e-09 Force max component initial, final = 0.0220703 1.12981e-09 Final line search alpha, max atom move = 0.5 5.64903e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2909 | 5.2909 | 5.2909 | 0.0 | 97.03 Neigh | 0.0058959 | 0.0058959 | 0.0058959 | 0.0 | 0.11 Comm | 0.03788 | 0.03788 | 0.03788 | 0.0 | 0.69 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1173 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 1433676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433676 -10.014281 -10.014281 6.6002698 -4.9423743 5.0973452 19.645839 -10.014281 0 1433700 -10.014455 -10.014455 0.99550593 0.15635865 2.4684539 0.36170527 -10.014455 0 1433800 -10.014471 -10.014471 0.039181432 0.04629339 0.027847131 0.043403774 -10.014471 0 1433900 -10.014471 -10.014471 0.031343815 0.042718034 0.02711014 0.024203271 -10.014471 0 1434000 -10.014471 -10.014471 0.0017137353 -0.0026332831 -0.0027205177 0.010495007 -10.014471 0 1434100 -10.014471 -10.014471 0.017935334 0.045244832 0.038141459 -0.029580288 -10.014471 0 1434200 -10.014471 -10.014471 -0.0053464312 -0.012367551 -0.0059859993 0.0023142562 -10.014471 0 1434300 -10.014471 -10.014471 0.00015944654 0.00015682062 0.00033340585 -1.1886858e-05 -10.014471 0 1434382 -10.014471 -10.014471 -1.71634e-06 -1.7079967e-06 -2.2068984e-06 -1.234125e-06 -10.014471 0 Loop time of 5.54119 on 1 procs for 706 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 = -10.0142807824 -10.0144714924 -10.0144714924 Force two-norm initial, final = 0.0559449 1.3544e-07 Force max component initial, final = 0.0514716 3.0078e-08 Final line search alpha, max atom move = 0.5 1.5039e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3715 | 5.3715 | 5.3715 | 0.0 | 96.94 Neigh | 0.0093236 | 0.0093236 | 0.0093236 | 0.0 | 0.17 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 0.73 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.1189 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1434382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434382 -10.009622 -10.009622 9.093061 -4.8825061 5.4059547 26.755734 -10.009622 0 1434400 -10.009914 -10.009914 -0.54436647 -2.80822 -1.7859759 2.9610965 -10.009914 0 1434500 -10.009956 -10.009956 -0.11744582 -0.082584077 -0.13485027 -0.1349031 -10.009956 0 1434600 -10.009957 -10.009957 -0.066307646 -0.040302416 -0.13918557 -0.019434954 -10.009957 0 1434700 -10.009958 -10.009958 -0.059511106 0.029173011 -0.09833423 -0.1093721 -10.009958 0 1434800 -10.009959 -10.009959 -0.10622596 -0.12273297 0.14116184 -0.33710674 -10.009959 0 1434900 -10.00996 -10.00996 0.0017428493 0.063011712 0.00027684416 -0.058060008 -10.00996 0 1435000 -10.00996 -10.00996 0.064709764 0.076899071 0.034020884 0.083209337 -10.00996 0 1435100 -10.00996 -10.00996 -0.002692257 0.0059444122 0.0033587088 -0.017379892 -10.00996 0 1435200 -10.00996 -10.00996 -0.002039996 -0.0097697322 -8.0060963e-05 0.0037298051 -10.00996 0 1435300 -10.00996 -10.00996 -0.0017805341 -0.0013434576 -0.0028731056 -0.001125039 -10.00996 0 1435400 -10.00996 -10.00996 -0.00050010528 -0.0010995967 0.00057098968 -0.0009717088 -10.00996 0 1435500 -10.00996 -10.00996 -8.765303e-05 -9.3715669e-05 -0.00050031036 0.00033106694 -10.00996 0 1435600 -10.00996 -10.00996 -4.0244642e-05 -7.0373837e-05 -3.433151e-05 -1.602858e-05 -10.00996 0 1435700 -10.00996 -10.00996 -9.9187828e-07 -2.002563e-07 -1.2326723e-06 -1.5427063e-06 -10.00996 0 1435767 -10.00996 -10.00996 6.2860648e-10 8.770338e-08 -8.463872e-09 -7.7353688e-08 -10.00996 0 Loop time of 10.7341 on 1 procs for 1385 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0096218046 -10.0099596198 -10.0099596198 Force two-norm initial, final = 0.0743359 3.1799e-10 Force max component initial, final = 0.0701154 2.29944e-10 Final line search alpha, max atom move = 1 2.29944e-10 Iterations, force evaluations = 1385 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 96.94 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.19 Comm | 0.075345 | 0.075345 | 0.075345 | 0.0 | 0.70 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.02 Other | | 0.23 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435767 -10.013509 -10.013509 -6.9224853 -1.3508547 0.25113344 -19.667735 -10.013509 0 1435800 -10.013704 -10.013704 -0.058618439 -0.18643412 0.13523963 -0.12466082 -10.013704 0 1435900 -10.01372 -10.01372 -0.043847135 -0.078432197 -0.0010338497 -0.052075357 -10.01372 0 1436000 -10.01372 -10.01372 -0.010460322 0.0051688925 -0.015877624 -0.020672235 -10.01372 0 1436100 -10.01372 -10.01372 -0.0026237264 -0.0025898671 -0.0012505964 -0.0040307158 -10.01372 0 1436200 -10.01372 -10.01372 0.0015482334 0.0011809484 0.0021759155 0.0012878362 -10.01372 0 1436300 -10.01372 -10.01372 -6.7276254e-05 -7.4640187e-07 -8.5230927e-05 -0.00011585143 -10.01372 0 1436306 -10.01372 -10.01372 2.0251285e-06 7.5088897e-06 3.4249934e-06 -4.8584977e-06 -10.01372 0 Loop time of 4.20576 on 1 procs for 539 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0135090639 -10.0137201314 -10.0137201314 Force two-norm initial, final = 0.0529247 3.49317e-08 Force max component initial, final = 0.051557 1.96785e-08 Final line search alpha, max atom move = 1 1.96785e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0703 | 4.0703 | 4.0703 | 0.0 | 96.78 Neigh | 0.012522 | 0.012522 | 0.012522 | 0.0 | 0.30 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 0.72 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Other | | 0.09178 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436306 -10.008807 -10.008807 9.4064641 -5.2242352 6.0097512 27.433876 -10.008807 0 1436400 -10.009142 -10.009142 -0.24695006 -0.052725355 -0.35785327 -0.33027156 -10.009142 0 1436500 -10.009147 -10.009147 -0.2532344 -0.33993242 0.054561237 -0.47433201 -10.009147 0 1436600 -10.009149 -10.009149 -0.23044089 0.1252286 -0.60614183 -0.21040945 -10.009149 0 1436700 -10.009153 -10.009153 -0.059116891 0.26824892 -0.084437119 -0.36116247 -10.009153 0 1436800 -10.009154 -10.009154 -0.08048217 -0.12570016 -0.06896731 -0.046779043 -10.009154 0 1436900 -10.009154 -10.009154 0.0055423108 0.021891063 0.003281349 -0.0085454799 -10.009154 0 1437000 -10.009154 -10.009154 0.00024485176 -0.0054894011 0.0045687165 0.0016552398 -10.009154 0 1437072 -10.009154 -10.009154 -0.00099974041 -0.00086295228 -0.00090589307 -0.0012303759 -10.009154 0 Loop time of 5.8899 on 1 procs for 766 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 = -10.0088072801 -10.0091542709 -10.0091542709 Force two-norm initial, final = 0.076525 5.25131e-06 Force max component initial, final = 0.0718956 3.22422e-06 Final line search alpha, max atom move = 1 3.22422e-06 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.691 | 5.691 | 5.691 | 0.0 | 96.62 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 0.43 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 0.74 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.01 Other | | 0.1293 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437072 -10.004301 -10.004301 9.273691 -4.745348 5.3984572 27.167964 -10.004301 0 1437100 -10.004614 -10.004614 2.08053 5.5410301 0.15809491 0.542465 -10.004614 0 1437200 -10.00464 -10.00464 -0.48669605 -0.61244959 -0.8311163 -0.016522258 -10.00464 0 1437300 -10.004641 -10.004641 -0.061134989 -0.017808424 -0.0075202312 -0.15807631 -10.004641 0 1437400 -10.004641 -10.004641 0.026330236 0.049563075 0.042852718 -0.013425085 -10.004641 0 1437500 -10.004641 -10.004641 0.014652658 0.0049169438 0.0080774237 0.030963606 -10.004641 0 1437600 -10.004641 -10.004641 0.0028606243 -0.0046255521 -0.0015047982 0.014712223 -10.004641 0 1437700 -10.004641 -10.004641 -0.00079317376 -0.0046748222 -0.0027494303 0.0050447312 -10.004641 0 1437800 -10.004641 -10.004641 0.00013769005 0.00039615569 -0.00021936925 0.00023628371 -10.004641 0 1437860 -10.004641 -10.004641 0.0003265354 0.00068909102 -8.0271756e-05 0.00037078693 -10.004641 0 Loop time of 6.1332 on 1 procs for 788 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0043005574 -10.0046409358 -10.0046409358 Force two-norm initial, final = 0.0753344 2.10036e-06 Force max component initial, final = 0.071222 1.80729e-06 Final line search alpha, max atom move = 1 1.80729e-06 Iterations, force evaluations = 788 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9348 | 5.9348 | 5.9348 | 0.0 | 96.77 Neigh | 0.016308 | 0.016308 | 0.016308 | 0.0 | 0.27 Comm | 0.044606 | 0.044606 | 0.044606 | 0.0 | 0.73 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.03 Other | | 0.1355 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48323 ave 48323 max 48323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48323 Ave neighs/atom = 416.578 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437860 -10.000285 -10.000285 8.4815408 -3.9093624 4.5671184 24.786866 -10.000285 0 1437900 -10.000549 -10.000549 -0.87287498 0.19699578 -1.2023635 -1.6132572 -10.000549 0 1438000 -10.000565 -10.000565 -0.12317871 0.021277882 -0.15547734 -0.23533666 -10.000565 0 1438100 -10.000565 -10.000565 -0.080888008 -0.018089873 -0.18718194 -0.037392211 -10.000565 0 1438200 -10.000566 -10.000566 0.039309466 -0.055923936 0.085022635 0.088829698 -10.000566 0 1438300 -10.000566 -10.000566 -0.061386706 -0.11032232 -0.035852704 -0.037985093 -10.000566 0 1438400 -10.000566 -10.000566 0.014306432 0.019936594 0.017786394 0.0051963068 -10.000566 0 1438500 -10.000566 -10.000566 -0.0036380964 -0.0026650519 -0.0063183149 -0.0019309225 -10.000566 0 1438583 -10.000566 -10.000566 -2.3431102e-06 -1.1381609e-05 2.6812896e-06 1.6709887e-06 -10.000566 0 Loop time of 5.63616 on 1 procs for 723 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0002852233 -10.0005661235 -10.0005661235 Force two-norm initial, final = 0.0683777 1.32615e-07 Force max component initial, final = 0.0650014 3.00597e-08 Final line search alpha, max atom move = 0.5 1.50299e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4517 | 5.4517 | 5.4517 | 0.0 | 96.73 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.33 Comm | 0.040747 | 0.040747 | 0.040747 | 0.0 | 0.72 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.1243 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48294 ave 48294 max 48294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48294 Ave neighs/atom = 416.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438583 -9.9969475 -9.9969475 7.164573 -3.2332525 3.7315614 20.99541 -9.9969475 0 1438600 -9.9971189 -9.9971189 0.42132537 1.4765067 -0.46894898 0.25641841 -9.9971189 0 1438700 -9.9971473 -9.9971473 0.14434059 0.2192074 0.28859243 -0.074778049 -9.9971473 0 1438800 -9.9971478 -9.9971478 0.018795304 0.0026996273 0.055606806 -0.0019205208 -9.9971478 0 1438900 -9.9971479 -9.9971479 0.0091361524 -0.00349883 0.011098132 0.019809155 -9.9971479 0 1439000 -9.9971479 -9.9971479 0.0011508434 -0.00065763316 0.0015045898 0.0026055736 -9.9971479 0 1439100 -9.9971479 -9.9971479 0.00012414573 0.00024102336 0.00012768345 3.7303635e-06 -9.9971479 0 1439200 -9.9971479 -9.9971479 -2.7497309e-05 -3.1572446e-05 5.5748884e-06 -5.649437e-05 -9.9971479 0 1439294 -9.9971479 -9.9971479 -1.3582423e-09 -1.5760971e-07 2.2273627e-07 -6.9201291e-08 -9.9971479 0 Loop time of 5.55578 on 1 procs for 711 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 = -9.99694748805 -9.99714794266 -9.99714794266 Force two-norm initial, final = 0.0578114 1.04475e-09 Force max component initial, final = 0.0550758 5.84426e-10 Final line search alpha, max atom move = 0.5 2.92213e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3767 | 5.3767 | 5.3767 | 0.0 | 96.78 Neigh | 0.015827 | 0.015827 | 0.015827 | 0.0 | 0.28 Comm | 0.040007 | 0.040007 | 0.040007 | 0.0 | 0.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.1222 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1439294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439294 -9.9943693 -9.9943693 5.5414186 -2.4475047 2.820223 16.251538 -9.9943693 0 1439300 -9.9944488 -9.9944488 -3.7100794 -4.9480995 -1.4594549 -4.7226838 -9.9944488 0 1439400 -9.99449 -9.99449 -0.19852546 -0.27776554 -0.33417225 0.01636142 -9.99449 0 1439500 -9.9944908 -9.9944908 0.10281943 0.17353815 -0.039104977 0.17402511 -9.9944908 0 1439600 -9.9944909 -9.9944909 0.00064320105 -0.052516597 0.11161979 -0.057173593 -9.9944909 0 1439700 -9.994491 -9.994491 0.010324932 0.01082915 0.012172992 0.0079726538 -9.994491 0 1439800 -9.994491 -9.994491 -0.00027892582 0.0004027191 0.0003256552 -0.0015651518 -9.994491 0 1439900 -9.994491 -9.994491 -2.2211119e-05 -2.9993014e-05 -2.8394762e-05 -8.2455829e-06 -9.994491 0 1440000 -9.994491 -9.994491 -9.6019558e-09 -6.4591722e-07 5.7262462e-07 4.4486726e-08 -9.994491 0 1440005 -9.994491 -9.994491 -6.81372e-07 4.0743889e-07 9.2014722e-07 -3.3717021e-06 -9.994491 0 Loop time of 5.56222 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99436928694 -9.99449099098 -9.99449099098 Force two-norm initial, final = 0.044704 1.61809e-08 Force max component initial, final = 0.042643 8.84702e-09 Final line search alpha, max atom move = 0.5 4.42351e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3805 | 5.3805 | 5.3805 | 0.0 | 96.73 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 0.26 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 0.74 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.02 Other | | 0.1251 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1440005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440005 -9.9925842 -9.9925842 3.851746 -1.5812516 1.861033 11.275456 -9.9925842 0 1440100 -9.9926432 -9.9926432 -0.016338242 -0.025606138 0.054377172 -0.07778576 -9.9926432 0 1440200 -9.9926433 -9.9926433 -0.0095246872 -0.019074219 0.0062186801 -0.015718523 -9.9926433 0 1440300 -9.9926433 -9.9926433 -0.0058152301 -0.010424868 -0.013776865 0.0067560428 -9.9926433 0 1440400 -9.9926433 -9.9926433 0.00048990833 -0.001864619 0.0019269941 0.0014073499 -9.9926433 0 1440500 -9.9926433 -9.9926433 0.00036903283 0.0004407688 0.00016925958 0.00049707011 -9.9926433 0 1440600 -9.9926433 -9.9926433 1.8000797e-05 2.9046308e-06 5.0262765e-05 8.349939e-07 -9.9926433 0 1440700 -9.9926433 -9.9926433 8.1722511e-05 0.00011784169 3.9619902e-05 8.7705939e-05 -9.9926433 0 1440709 -9.9926433 -9.9926433 9.5913909e-06 4.6190424e-05 -2.2558826e-05 5.1425748e-06 -9.9926433 0 Loop time of 5.49125 on 1 procs for 704 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 = -9.99258415134 -9.99264331155 -9.99264331155 Force two-norm initial, final = 0.0309312 1.85173e-07 Force max component initial, final = 0.0295925 1.21248e-07 Final line search alpha, max atom move = 0.5 6.06239e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3188 | 5.3188 | 5.3188 | 0.0 | 96.86 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 0.19 Comm | 0.039705 | 0.039705 | 0.039705 | 0.0 | 0.72 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.02 Other | | 0.1211 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440709 -9.9916067 -9.9916067 2.1060171 -1.1327534 1.013155 6.4376498 -9.9916067 0 1440800 -9.991625 -9.991625 0.040698769 0.14356846 -0.014232954 -0.0072391994 -9.991625 0 1440900 -9.991625 -9.991625 -0.021429802 -0.021273386 -0.020928105 -0.022087914 -9.991625 0 1441000 -9.991625 -9.991625 9.8389822e-05 -0.00084460048 0.00041033528 0.00072943467 -9.991625 0 1441100 -9.991625 -9.991625 0.00057064294 0.00071664323 0.00071779662 0.00027748897 -9.991625 0 1441200 -9.991625 -9.991625 0.00017474886 0.00024939462 0.00024041839 3.4433556e-05 -9.991625 0 1441300 -9.991625 -9.991625 0.00048211185 0.00072469066 0.00068361246 3.8032429e-05 -9.991625 0 1441400 -9.991625 -9.991625 0.00024967466 0.00037102332 0.00036958574 8.4149158e-06 -9.991625 0 1441500 -9.991625 -9.991625 2.3833031e-08 -9.8920194e-06 9.1961678e-06 7.6735073e-07 -9.991625 0 1441600 -9.991625 -9.991625 9.9720989e-08 4.8525738e-07 -3.6955882e-07 1.8346441e-07 -9.991625 0 1441700 -9.991625 -9.991625 3.7532901e-10 -1.937874e-08 2.4242801e-08 -3.7380747e-09 -9.991625 0 1441766 -9.991625 -9.991625 5.0421676e-12 -1.6642301e-10 1.0100073e-10 8.054878e-11 -9.991625 0 Loop time of 8.09998 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99160666806 -9.99162501837 -9.99162501837 Force two-norm initial, final = 0.0177029 1.0725e-11 Force max component initial, final = 0.0168982 2.34236e-12 Final line search alpha, max atom move = 0.5 1.17118e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8578 | 7.8578 | 7.8578 | 0.0 | 97.01 Neigh | 0.0042188 | 0.0042188 | 0.0042188 | 0.0 | 0.05 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.72 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.02 Other | | 0.1779 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1441766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441766 -9.9914435 -9.9914435 0.31059296 -0.20701094 0.11788676 1.020903 -9.9914435 0 1441800 -9.9914441 -9.9914441 0.010157574 -0.064344884 0.061555277 0.033262329 -9.9914441 0 1441900 -9.9914441 -9.9914441 -0.00011098755 -0.00071703975 -0.00033932488 0.000723402 -9.9914441 0 1442000 -9.9914441 -9.9914441 0.00014070979 0.0016785508 -0.0015068863 0.00025046485 -9.9914441 0 1442100 -9.9914441 -9.9914441 -1.7040214e-06 2.1575605e-05 -1.0257213e-05 -1.6430457e-05 -9.9914441 0 1442121 -9.9914441 -9.9914441 4.4597956e-09 9.9803809e-08 2.0338946e-08 -1.0676337e-07 -9.9914441 0 Loop time of 2.77395 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99144354339 -9.99144411644 -9.99144411644 Force two-norm initial, final = 0.00282143 3.5234e-08 Force max component initial, final = 0.00268 7.81724e-09 Final line search alpha, max atom move = 0.5 3.90862e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.692 | 2.692 | 2.692 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Other | | 0.0607 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442121 -9.9920933 -9.9920933 -1.1536901 0.74335136 -0.53143028 -3.6729913 -9.9920933 0 1442200 -9.9920999 -9.9920999 -0.063372476 -0.077064493 0.12663473 -0.23968766 -9.9920999 0 1442300 -9.9921001 -9.9921001 0.080222125 -0.016284439 0.11844694 0.13850388 -9.9921001 0 1442400 -9.9921002 -9.9921002 0.0071422235 0.0053161954 0.020833093 -0.0047226181 -9.9921002 0 1442500 -9.9921002 -9.9921002 -0.001086927 -0.00032955081 -0.0016721055 -0.0012591248 -9.9921002 0 1442600 -9.9921002 -9.9921002 -0.0017835438 -0.00092881253 -0.0039178962 -0.00050392274 -9.9921002 0 1442700 -9.9921002 -9.9921002 -4.7117423e-05 -0.0002164064 -5.2213536e-05 0.00012726767 -9.9921002 0 1442800 -9.9921002 -9.9921002 -1.0775326e-05 -3.3368141e-05 -1.698358e-05 1.8025744e-05 -9.9921002 0 1442900 -9.9921002 -9.9921002 -2.2240218e-06 -5.6864453e-06 1.6632815e-06 -2.6489015e-06 -9.9921002 0 1443000 -9.9921002 -9.9921002 6.4145489e-06 6.9510404e-06 8.265083e-06 4.0275233e-06 -9.9921002 0 1443100 -9.9921002 -9.9921002 4.3622269e-07 -2.5873382e-06 1.8401923e-06 2.0558139e-06 -9.9921002 0 1443186 -9.9921002 -9.9921002 2.7304292e-08 3.1545089e-08 1.5065788e-08 3.5302e-08 -9.9921002 0 Loop time of 8.14546 on 1 procs for 1065 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 = -9.99209328814 -9.99210018163 -9.99210018163 Force two-norm initial, final = 0.0101558 1.41736e-09 Force max component initial, final = 0.00964219 3.11162e-10 Final line search alpha, max atom move = 0.5 1.55581e-10 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9031 | 7.9031 | 7.9031 | 0.0 | 97.03 Neigh | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.03 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 0.72 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.1799 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 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 : 1443186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443186 -9.9935568 -9.9935568 -2.9522783 1.2925659 -1.3285939 -8.8208067 -9.9935568 0 1443200 -9.9935867 -9.9935867 -0.12232537 -1.1354832 0.56340881 0.20509829 -9.9935867 0 1443300 -9.9935938 -9.9935938 0.029038879 0.036945298 0.021336305 0.028835034 -9.9935938 0 1443400 -9.9935938 -9.9935938 0.0084622634 0.0094363881 0.0032685102 0.012681892 -9.9935938 0 1443500 -9.9935938 -9.9935938 0.0080091574 0.0065956985 0.0060080464 0.011423727 -9.9935938 0 1443600 -9.9935938 -9.9935938 0.00052641349 0.00057001884 0.0014245032 -0.00041528158 -9.9935938 0 1443700 -9.9935938 -9.9935938 -9.2248027e-05 -1.4312559e-05 -0.00011068367 -0.00015174785 -9.9935938 0 1443800 -9.9935938 -9.9935938 -1.6588473e-06 -4.7176593e-06 -4.3504977e-06 4.0916152e-06 -9.9935938 0 1443891 -9.9935938 -9.9935938 1.7224344e-10 -5.0103918e-09 1.8504761e-09 3.6766461e-09 -9.9935938 0 Loop time of 5.54213 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99355682266 -9.99359381336 -9.99359381336 Force two-norm initial, final = 0.0241371 2.16281e-11 Force max component initial, final = 0.0231548 1.31505e-11 Final line search alpha, max atom move = 0.5 6.57527e-12 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3759 | 5.3759 | 5.3759 | 0.0 | 97.00 Neigh | 0.0048358 | 0.0048358 | 0.0048358 | 0.0 | 0.09 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 0.71 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1209 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443891 -9.9958202 -9.9958202 -4.4100264 1.9852677 -2.1538866 -13.06146 -9.9958202 0 1443900 -9.9958791 -9.9958791 -2.323458 -1.2911436 -1.3721886 -4.3070416 -9.9958791 0 1444000 -9.9959016 -9.9959016 0.31765357 0.65123422 0.21557946 0.08614704 -9.9959016 0 1444100 -9.9959052 -9.9959052 0.12338009 0.64861751 0.064900279 -0.34337753 -9.9959052 0 1444200 -9.9959063 -9.9959063 0.077272683 0.25148359 0.17334698 -0.19301252 -9.9959063 0 1444300 -9.9959067 -9.9959067 -0.0081969722 0.018616698 -0.033139718 -0.010067897 -9.9959067 0 1444400 -9.9959067 -9.9959067 -0.0069141121 -0.013630034 -0.0022883756 -0.0048239267 -9.9959067 0 1444500 -9.9959067 -9.9959067 0.00016866043 3.7370271e-05 0.00014396831 0.00032464271 -9.9959067 0 1444600 -9.9959067 -9.9959067 1.7199579e-06 -8.268862e-05 0.00014427521 -5.6426711e-05 -9.9959067 0 1444678 -9.9959067 -9.9959067 -0.00012871029 -0.00014781555 -9.751008e-05 -0.00014080525 -9.9959067 0 Loop time of 6.13228 on 1 procs for 787 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99582019662 -9.99590667346 -9.99590667346 Force two-norm initial, final = 0.0358861 5.94318e-07 Force max component initial, final = 0.0342824 3.87888e-07 Final line search alpha, max atom move = 1 3.87888e-07 Iterations, force evaluations = 787 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9393 | 5.9393 | 5.9393 | 0.0 | 96.85 Neigh | 0.01182 | 0.01182 | 0.01182 | 0.0 | 0.19 Comm | 0.044266 | 0.044266 | 0.044266 | 0.0 | 0.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.02 Other | | 0.1357 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1444678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444678 -9.9988528 -9.9988528 -5.875343 2.5361102 -2.9509792 -17.21116 -9.9988528 0 1444700 -9.9989876 -9.9989876 -0.18329209 -0.26644284 -0.34793906 0.064505636 -9.9989876 0 1444800 -9.9990057 -9.9990057 0.016123559 -0.030480707 -0.022616919 0.1014683 -9.9990057 0 1444900 -9.9990059 -9.9990059 -0.016912959 0.055762695 -0.035310327 -0.071191246 -9.9990059 0 1445000 -9.9990059 -9.9990059 -0.020772974 -0.06092275 -0.023697954 0.022301781 -9.9990059 0 1445100 -9.9990059 -9.9990059 -0.0077386048 0.0080758797 -0.026356134 -0.0049355605 -9.9990059 0 1445200 -9.9990059 -9.9990059 -0.0015713866 -0.0031691533 -0.0017436158 0.00019860932 -9.9990059 0 1445300 -9.9990059 -9.9990059 -0.0040565457 -0.006505482 -0.0044085154 -0.0012556396 -9.9990059 0 1445400 -9.9990059 -9.9990059 -0.00046965702 -0.00041174688 -0.0003852637 -0.00061196049 -9.9990059 0 1445500 -9.9990059 -9.9990059 -5.573324e-05 9.5077221e-05 3.6959516e-05 -0.00029923645 -9.9990059 0 1445600 -9.9990059 -9.9990059 2.5869916e-06 7.5730876e-07 2.4924924e-06 4.5111737e-06 -9.9990059 0 1445700 -9.9990059 -9.9990059 -6.7181512e-08 -2.1135368e-07 -1.2480713e-07 1.3461628e-07 -9.9990059 0 1445772 -9.9990059 -9.9990059 -8.5733475e-09 -2.9836802e-09 -5.0220009e-09 -1.7714361e-08 -9.9990059 0 Loop time of 8.53056 on 1 procs for 1094 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99885284765 -9.99900594539 -9.99900594539 Force two-norm initial, final = 0.0473036 5.11199e-11 Force max component initial, final = 0.0451658 4.64872e-11 Final line search alpha, max atom move = 1 4.64872e-11 Iterations, force evaluations = 1094 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2645 | 8.2645 | 8.2645 | 0.0 | 96.88 Neigh | 0.0147 | 0.0147 | 0.0147 | 0.0 | 0.17 Comm | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.73 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.02 Other | | 0.1878 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445772 -10.00259 -10.00259 -7.0174401 3.271812 -3.6527947 -20.671338 -10.00259 0 1445800 -10.002797 -10.002797 0.25898642 0.50255468 0.16634132 0.10806326 -10.002797 0 1445900 -10.002816 -10.002816 -0.13057657 -0.44876884 0.52133986 -0.46430073 -10.002816 0 1446000 -10.002816 -10.002816 0.0056336547 -0.12662798 0.11563235 0.027896601 -10.002816 0 1446100 -10.002816 -10.002816 -0.06266405 -0.026917467 -0.082416072 -0.07865861 -10.002816 0 1446200 -10.002817 -10.002817 -0.00010936725 0.0018883095 0.0052495244 -0.0074659356 -10.002817 0 1446300 -10.002817 -10.002817 -0.01520984 -0.01688915 -0.020497244 -0.0082431255 -10.002817 0 1446400 -10.002817 -10.002817 3.1866092e-05 -5.8492109e-05 8.2955623e-05 7.1134764e-05 -10.002817 0 1446483 -10.002817 -10.002817 2.0137054e-08 1.7146027e-06 -6.1496655e-06 4.495474e-06 -10.002817 0 Loop time of 5.51634 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0025902304 -10.0028165231 -10.0028165231 Force two-norm initial, final = 0.0569546 2.50186e-08 Force max component initial, final = 0.0542327 1.613e-08 Final line search alpha, max atom move = 0.5 8.06502e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3357 | 5.3357 | 5.3357 | 0.0 | 96.73 Neigh | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.30 Comm | 0.040905 | 0.040905 | 0.040905 | 0.0 | 0.74 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.02 Other | | 0.1219 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1446483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446483 -10.006889 -10.006889 -7.8976143 3.8284656 -4.3342969 -23.187012 -10.006889 0 1446500 -10.007139 -10.007139 1.4726366 -0.51901159 2.0185306 2.9183908 -10.007139 0 1446600 -10.00718 -10.00718 -0.18325251 -0.083535286 -0.095692535 -0.37052971 -10.00718 0 1446700 -10.00718 -10.00718 0.00099499539 -0.00045567562 0.0026964057 0.00074425605 -10.00718 0 1446800 -10.00718 -10.00718 0.00020416388 0.00082126542 0.00045360673 -0.00066238049 -10.00718 0 1446842 -10.00718 -10.00718 7.4836374e-06 1.9748471e-05 1.0498402e-05 -7.7959617e-06 -10.00718 0 Loop time of 2.85129 on 1 procs for 359 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0068892235 -10.0071801463 -10.0071801463 Force two-norm initial, final = 0.0640618 9.7768e-08 Force max component initial, final = 0.060815 5.17743e-08 Final line search alpha, max atom move = 0.5 2.58872e-08 Iterations, force evaluations = 359 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7351 | 2.7351 | 2.7351 | 0.0 | 95.93 Neigh | 0.031482 | 0.031482 | 0.031482 | 0.0 | 1.10 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.06202 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1446842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446842 -10.011472 -10.011472 -8.2976752 4.3108931 -5.0014995 -24.202419 -10.011472 0 1446900 -10.011785 -10.011785 0.26357662 -1.013048 0.88753192 0.91624589 -10.011785 0 1447000 -10.011794 -10.011794 0.022455393 -0.00979047 0.059786291 0.017370359 -10.011794 0 1447100 -10.011794 -10.011794 0.028950891 0.05549593 -0.00061140199 0.031968145 -10.011794 0 1447200 -10.011794 -10.011794 0.0017519153 0.0015041064 0.0016711749 0.0020804647 -10.011794 0 1447231 -10.011794 -10.011794 -2.1777539e-06 -5.2545509e-05 3.3853969e-05 1.2158277e-05 -10.011794 0 Loop time of 3.01613 on 1 procs for 389 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 = -10.0114721738 -10.0117941444 -10.0117941444 Force two-norm initial, final = 0.0672315 6.17654e-07 Force max component initial, final = 0.0634576 1.37707e-07 Final line search alpha, max atom move = 0.5 6.88535e-08 Iterations, force evaluations = 389 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9096 | 2.9096 | 2.9096 | 0.0 | 96.47 Neigh | 0.016447 | 0.016447 | 0.016447 | 0.0 | 0.55 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.76 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.01 Other | | 0.06648 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447231 -10.015867 -10.015867 -7.8406149 4.7492674 -5.3774652 -22.893647 -10.015867 0 1447300 -10.016146 -10.016146 -0.34093265 -0.13386061 -0.48333052 -0.40560682 -10.016146 0 1447400 -10.01615 -10.01615 -0.24878427 0.040843934 -0.39079821 -0.39639854 -10.01615 0 1447500 -10.016152 -10.016152 -0.13998446 -0.17472167 -0.031090385 -0.21414133 -10.016152 0 1447600 -10.016154 -10.016154 0.010868681 0.0045408299 0.023988013 0.0040771993 -10.016154 0 1447700 -10.016154 -10.016154 0.035401413 0.0085672763 0.046370265 0.051266698 -10.016154 0 1447800 -10.016154 -10.016154 -0.0046104155 0.0045644626 -0.010333763 -0.0080619458 -10.016154 0 1447900 -10.016154 -10.016154 -0.00041738186 -0.00059749413 -0.00090710018 0.00025244872 -10.016154 0 1447951 -10.016154 -10.016154 -3.927667e-06 -8.9677767e-06 -1.8616939e-06 -9.5353048e-07 -10.016154 0 Loop time of 5.59944 on 1 procs for 720 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 = -10.0158673211 -10.0161543394 -10.0161543394 Force two-norm initial, final = 0.0642433 3.24383e-07 Force max component initial, final = 0.060006 6.92372e-08 Final line search alpha, max atom move = 0.5 3.46186e-08 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4145 | 5.4145 | 5.4145 | 0.0 | 96.70 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 0.35 Comm | 0.040983 | 0.040983 | 0.040983 | 0.0 | 0.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 1447951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447951 -10.019328 -10.019328 -5.924989 5.112274 -5.439638 -17.447603 -10.019328 0 1448000 -10.019493 -10.019493 -0.008111066 -0.028162034 -0.1156097 0.11943853 -10.019493 0 1448100 -10.019499 -10.019499 -1.3802067e-05 0.0092482667 0.27351498 -0.28280466 -10.019499 0 1448200 -10.019499 -10.019499 0.01918807 0.0090190705 0.059975782 -0.011430644 -10.019499 0 1448300 -10.019499 -10.019499 0.065132159 0.052573809 0.046083531 0.096739139 -10.019499 0 1448400 -10.019499 -10.019499 -0.0065987486 0.020775794 0.011821276 -0.052393316 -10.019499 0 1448500 -10.019499 -10.019499 0.0004055097 7.612245e-05 -1.5651512e-05 0.0011560581 -10.019499 0 1448600 -10.019499 -10.019499 -0.00010149158 -7.4821205e-05 -6.2486754e-05 -0.00016716679 -10.019499 0 1448621 -10.019499 -10.019499 8.1226973e-07 1.6511285e-06 2.1304799e-06 -1.3447993e-06 -10.019499 0 Loop time of 5.19316 on 1 procs for 670 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0193280892 -10.0194994012 -10.0194994012 Force two-norm initial, final = 0.0507717 9.05189e-09 Force max component initial, final = 0.0457175 5.58188e-09 Final line search alpha, max atom move = 1 5.58188e-09 Iterations, force evaluations = 670 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0218 | 5.0218 | 5.0218 | 0.0 | 96.70 Neigh | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.35 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.73 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.1144 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1448621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448621 -10.020923 -10.020923 -2.7469724 5.028154 -5.0247857 -8.2442857 -10.020923 0 1448700 -10.02096 -10.02096 0.46821366 0.22284847 0.45844588 0.72334662 -10.02096 0 1448800 -10.02096 -10.02096 0.0033173083 -0.01103355 -0.0071306737 0.028116149 -10.02096 0 1448900 -10.02096 -10.02096 0.0031451532 -0.031961196 -0.0013327311 0.042729387 -10.02096 0 1449000 -10.02096 -10.02096 -0.019599196 0.00076942826 -0.025058004 -0.034509012 -10.02096 0 1449100 -10.02096 -10.02096 -0.0014472697 -0.0036012108 -0.0020328659 0.0012922676 -10.02096 0 1449200 -10.02096 -10.02096 0.0022490877 0.001331459 0.0016595147 0.0037562895 -10.02096 0 1449300 -10.02096 -10.02096 9.0462528e-05 0.00029225524 3.4161317e-05 -5.5028968e-05 -10.02096 0 1449327 -10.02096 -10.02096 -1.5580414e-07 -4.4452171e-07 1.9196659e-07 -2.1485731e-07 -10.02096 0 Loop time of 5.52773 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0209234477 -10.0209604972 -10.0209604972 Force two-norm initial, final = 0.0289028 9.18817e-08 Force max component initial, final = 0.0215975 2.70525e-08 Final line search alpha, max atom move = 0.5 1.35262e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3592 | 5.3592 | 5.3592 | 0.0 | 96.95 Neigh | 0.0067627 | 0.0067627 | 0.0067627 | 0.0 | 0.12 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.1213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 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 : 1449327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449327 -10.01987 -10.01987 2.2243053 4.9155779 -3.9417381 5.699076 -10.01987 0 1449400 -10.019888 -10.019888 -0.021036095 0.0075220945 0.0049215693 -0.075551949 -10.019888 0 1449500 -10.019888 -10.019888 -0.07947408 -0.12870947 -0.10176389 -0.0079488784 -10.019888 0 1449600 -10.019888 -10.019888 0.0087640491 0.0057630945 0.0043217058 0.016207347 -10.019888 0 1449700 -10.019888 -10.019888 0.0031483102 0.0033257914 0.0039525264 0.0021666128 -10.019888 0 1449800 -10.019888 -10.019888 -0.00046052197 -0.00054507434 -0.00077880859 -5.7682987e-05 -10.019888 0 1449900 -10.019888 -10.019888 5.9282094e-08 2.5590539e-06 9.2197635e-07 -3.303184e-06 -10.019888 0 1449943 -10.019888 -10.019888 -2.743065e-07 -4.8069063e-07 -3.3738935e-07 -4.8395096e-09 -10.019888 0 Loop time of 4.76909 on 1 procs for 616 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 = -10.0198704376 -10.0198877484 -10.0198877484 Force two-norm initial, final = 0.0224982 1.79682e-09 Force max component initial, final = 0.0149283 1.25911e-09 Final line search alpha, max atom move = 0.5 6.29557e-10 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6268 | 4.6268 | 4.6268 | 0.0 | 97.02 Neigh | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.04 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 0.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.1053 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449943 -10.01604 -10.01604 7.4298242 3.9922851 -2.5077176 20.804905 -10.01604 0 1450000 -10.016241 -10.016241 0.5073837 1.0017659 0.15069782 0.36968735 -10.016241 0 1450100 -10.016247 -10.016247 0.47720478 0.18526732 0.3683399 0.8780071 -10.016247 0 1450200 -10.016248 -10.016248 -0.032646081 -0.048839609 0.075587366 -0.124686 -10.016248 0 1450300 -10.016248 -10.016248 -0.001493785 -0.012421286 -0.025581203 0.033521134 -10.016248 0 1450400 -10.016248 -10.016248 0.0016960496 0.0027156134 0.0049553082 -0.0025827727 -10.016248 0 1450500 -10.016248 -10.016248 -0.0011511078 -0.0045336406 -0.0019614493 0.0030417666 -10.016248 0 1450600 -10.016248 -10.016248 -0.0022202621 -0.0031884006 0.0038096528 -0.0072820385 -10.016248 0 1450700 -10.016248 -10.016248 -0.0024579973 -0.0034738149 -0.0026452053 -0.0012549716 -10.016248 0 1450800 -10.016248 -10.016248 -3.5360383e-06 -1.3342054e-05 -9.9763396e-06 1.2710279e-05 -10.016248 0 1450900 -10.016248 -10.016248 -7.6486312e-06 -1.6840817e-05 -2.889669e-05 2.2791614e-05 -10.016248 0 1451000 -10.016248 -10.016248 1.4470386e-07 1.9027005e-07 9.1185886e-08 1.5265564e-07 -10.016248 0 1451100 -10.016248 -10.016248 8.4981959e-08 1.1204875e-07 4.7657174e-08 9.5239948e-08 -10.016248 0 1451200 -10.016248 -10.016248 9.7414511e-09 -7.9372202e-09 1.618061e-08 2.0980964e-08 -10.016248 0 1451300 -10.016248 -10.016248 2.0609482e-08 -1.4297697e-08 3.5493913e-08 4.0632229e-08 -10.016248 0 1451400 -10.016248 -10.016248 -2.8172729e-09 -1.2497168e-09 -4.2886275e-09 -2.9134744e-09 -10.016248 0 1451452 -10.016248 -10.016248 -3.3793375e-09 -4.0569875e-09 -3.0512318e-09 -3.029793e-09 -10.016248 0 Loop time of 11.7087 on 1 procs for 1509 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 = -10.0160395793 -10.0162476727 -10.0162476727 Force two-norm initial, final = 0.0571849 1.60355e-11 Force max component initial, final = 0.0545011 1.06305e-11 Final line search alpha, max atom move = 1 1.06305e-11 Iterations, force evaluations = 1509 3013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 96.91 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 0.17 Comm | 0.083771 | 0.083771 | 0.083771 | 0.0 | 0.72 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.02 Other | | 0.2565 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1451452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451452 -10.010153 -10.010153 11.496418 2.5731621 -1.2031698 33.119262 -10.010153 0 1451500 -10.010645 -10.010645 0.36125058 -0.74145689 1.4804633 0.34474529 -10.010645 0 1451600 -10.010664 -10.010664 -0.46339749 -0.55535958 -0.36868815 -0.46614474 -10.010664 0 1451700 -10.010664 -10.010664 -0.0089942535 -0.030014006 -0.033812634 0.03684388 -10.010664 0 1451800 -10.010664 -10.010664 -0.0047169331 -0.0053054581 -0.010788191 0.0019428499 -10.010664 0 1451900 -10.010664 -10.010664 -0.001468545 -0.002122487 -0.0023337137 5.0565693e-05 -10.010664 0 1452000 -10.010664 -10.010664 0.00055296657 0.0012840308 0.0015703552 -0.0011954864 -10.010664 0 1452031 -10.010664 -10.010664 0.00063913476 0.00076875216 0.00080837025 0.00034028188 -10.010664 0 Loop time of 4.56478 on 1 procs for 579 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 = -10.0101533167 -10.0106638643 -10.0106638643 Force two-norm initial, final = 0.0892466 3.24135e-06 Force max component initial, final = 0.0867819 2.11899e-06 Final line search alpha, max atom move = 1 2.11899e-06 Iterations, force evaluations = 579 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4136 | 4.4136 | 4.4136 | 0.0 | 96.69 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 0.38 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 0.73 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.02 Other | | 0.09994 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452031 -10.003296 -10.003296 13.982673 1.0266256 -0.18158236 41.102976 -10.003296 0 1452100 -10.00403 -10.00403 -0.057320097 -0.60792017 -0.10137363 0.53733351 -10.00403 0 1452200 -10.004041 -10.004041 0.11780478 0.10527153 0.1725521 0.075590709 -10.004041 0 1452300 -10.004043 -10.004043 -0.16751432 -0.28446695 -0.22174425 0.003668241 -10.004043 0 1452400 -10.004043 -10.004043 0.022625781 0.14180524 -0.0071784454 -0.066749452 -10.004043 0 1452500 -10.004044 -10.004044 -0.089632789 -0.047809016 -0.10927431 -0.11181504 -10.004044 0 1452600 -10.004044 -10.004044 -0.0065822146 -0.019427295 -0.010534464 0.010215116 -10.004044 0 1452700 -10.004044 -10.004044 0.0043367813 0.0012180962 0.0050431824 0.0067490654 -10.004044 0 1452800 -10.004044 -10.004044 0.0022664995 -0.0037869142 0.0026543477 0.007932065 -10.004044 0 1452900 -10.004044 -10.004044 5.2941693e-05 4.4051399e-05 8.5353109e-05 2.9420571e-05 -10.004044 0 1453000 -10.004044 -10.004044 3.5558141e-07 6.8375551e-07 6.3780648e-07 -2.5481778e-07 -10.004044 0 1453100 -10.004044 -10.004044 -4.2272273e-09 -2.0104483e-08 -3.3254629e-08 4.067743e-08 -10.004044 0 1453177 -10.004044 -10.004044 9.1306539e-09 9.0612118e-11 -5.0639739e-09 3.2365323e-08 -10.004044 0 Loop time of 8.94064 on 1 procs for 1146 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 = -10.0032955168 -10.0040435936 -10.0040435936 Force two-norm initial, final = 0.110378 9.10577e-11 Force max component initial, final = 0.107744 8.48324e-11 Final line search alpha, max atom move = 1 8.48324e-11 Iterations, force evaluations = 1146 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6364 | 8.6364 | 8.6364 | 0.0 | 96.60 Neigh | 0.039313 | 0.039313 | 0.039313 | 0.0 | 0.44 Comm | 0.06632 | 0.06632 | 0.06632 | 0.0 | 0.74 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.02 Other | | 0.197 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1453177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453177 -9.996355 -9.996355 14.663895 -0.5607797 0.66757398 43.88489 -9.996355 0 1453200 -9.9970909 -9.9970909 -0.58868188 -0.53943771 -1.4103442 0.18373628 -9.9970909 0 1453300 -9.9971848 -9.9971848 -0.023890638 0.016180776 0.00062786691 -0.088480555 -9.9971848 0 1453400 -9.9971856 -9.9971856 -0.03113396 -0.044392732 -0.060530696 0.011521548 -9.9971856 0 1453500 -9.9971857 -9.9971857 0.0011911237 0.0022099798 0.00083970066 0.00052369068 -9.9971857 0 1453538 -9.9971857 -9.9971857 4.759511e-05 5.3050221e-05 3.677807e-05 5.295704e-05 -9.9971857 0 Loop time of 2.82945 on 1 procs for 361 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99635498055 -9.99718570633 -9.99718570633 Force two-norm initial, final = 0.117829 1.14793e-06 Force max component initial, final = 0.115091 2.11018e-07 Final line search alpha, max atom move = 0.5 1.05509e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7243 | 2.7243 | 2.7243 | 0.0 | 96.28 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.77 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.02 Other | | 0.06162 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1453538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453538 -9.9898551 -9.9898551 14.306401 -1.6434484 1.0588532 43.503797 -9.9898551 0 1453600 -9.9906286 -9.9906286 1.1974225 -0.18945727 1.9181496 1.8635751 -9.9906286 0 1453700 -9.9906395 -9.9906395 -0.15264824 -0.26076419 -0.022792852 -0.17438767 -9.9906395 0 1453800 -9.9906408 -9.9906408 -0.18070735 0.0095617995 -0.089726158 -0.4619577 -9.9906408 0 1453900 -9.9906425 -9.9906425 -0.030869903 -0.044860842 0.015923315 -0.063672182 -9.9906425 0 1454000 -9.990643 -9.990643 -0.020934328 -0.029205307 -0.048917417 0.01531974 -9.990643 0 1454100 -9.9906431 -9.9906431 -0.0073395562 -0.0011085424 -0.010609537 -0.010300589 -9.9906431 0 1454200 -9.9906431 -9.9906431 -0.0036362679 -0.0067700764 -0.0095319353 0.0053932079 -9.9906431 0 1454300 -9.9906431 -9.9906431 -0.00059314471 -0.0045840807 0.0021902113 0.00061443534 -9.9906431 0 1454400 -9.9906431 -9.9906431 -1.8155122e-05 -1.1048143e-05 -2.8164272e-05 -1.5252953e-05 -9.9906431 0 1454500 -9.9906431 -9.9906431 3.0354214e-07 -6.4214227e-07 1.374745e-06 1.7802372e-07 -9.9906431 0 1454600 -9.9906431 -9.9906431 1.3735918e-10 1.1754246e-09 1.1885549e-09 -1.951902e-09 -9.9906431 0 1454700 -9.9906431 -9.9906431 -3.8976878e-09 -5.6721727e-09 -2.3079218e-09 -3.7129688e-09 -9.9906431 0 1454800 -9.9906431 -9.9906431 1.5912987e-09 4.81572e-09 2.5803707e-11 -6.7627491e-11 -9.9906431 0 1454900 -9.9906431 -9.9906431 5.4574044e-10 -7.3653378e-10 9.3084149e-10 1.4429136e-09 -9.9906431 0 1454935 -9.9906431 -9.9906431 -3.3314488e-11 3.277711e-11 -2.9141192e-11 -1.0357938e-10 -9.9906431 0 Loop time of 10.9062 on 1 procs for 1397 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 = -9.98985507244 -9.99064309758 -9.99064309758 Force two-norm initial, final = 0.116823 4.63905e-13 Force max component initial, final = 0.114152 2.71773e-13 Final line search alpha, max atom move = 0.5 1.35886e-13 Iterations, force evaluations = 1397 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.566 | 10.566 | 10.566 | 0.0 | 96.88 Neigh | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.19 Comm | 0.078841 | 0.078841 | 0.078841 | 0.0 | 0.72 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.02 Other | | 0.2387 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1454935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454935 -9.984061 -9.984061 13.091168 -1.7087064 1.1002366 39.881973 -9.984061 0 1455000 -9.9847124 -9.9847124 -0.18686195 -0.37992992 -0.039013792 -0.14164214 -9.9847124 0 1455100 -9.9847268 -9.9847268 -0.03186138 -0.0452576 -0.020881075 -0.029445466 -9.9847268 0 1455200 -9.9847269 -9.9847269 -0.025163309 -0.066517346 -0.030975736 0.022003154 -9.9847269 0 1455300 -9.9847269 -9.9847269 0.0082137984 0.017253111 0.0014486029 0.0059396815 -9.9847269 0 1455400 -9.9847269 -9.9847269 0.0018986111 0.0031635845 0.0020833561 0.00044889265 -9.9847269 0 1455500 -9.9847269 -9.9847269 -0.0004590798 -0.00010538563 -0.00070919701 -0.00056265675 -9.9847269 0 1455600 -9.9847269 -9.9847269 0.00011391026 0.00033729517 -0.00029908895 0.00030352455 -9.9847269 0 1455641 -9.9847269 -9.9847269 -4.5899524e-06 -3.9441799e-06 -4.3921246e-06 -5.4335526e-06 -9.9847269 0 Loop time of 5.49886 on 1 procs for 706 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 = -9.98406101562 -9.98472688529 -9.98472688529 Force two-norm initial, final = 0.107149 4.64023e-07 Force max component initial, final = 0.104703 9.41807e-08 Final line search alpha, max atom move = 0.5 4.70904e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3143 | 5.3143 | 5.3143 | 0.0 | 96.64 Neigh | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.40 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 0.74 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1455641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455641 -9.9790527 -9.9790527 11.288756 -2.2658833 1.0601699 35.071981 -9.9790527 0 1455700 -9.9795593 -9.9795593 0.41525429 2.0337825 -0.0018510635 -0.7861686 -9.9795593 0 1455800 -9.9795709 -9.9795709 0.016078768 0.044429944 0.094279797 -0.090473436 -9.9795709 0 1455900 -9.9795711 -9.9795711 -0.086759837 0.0093171597 -0.034941335 -0.23465534 -9.9795711 0 1456000 -9.9795712 -9.9795712 0.026221336 0.047765743 0.00049458921 0.030403675 -9.9795712 0 1456100 -9.9795712 -9.9795712 -0.018453931 0.020808966 -0.026277175 -0.049893583 -9.9795712 0 1456200 -9.9795712 -9.9795712 -0.01157277 -0.018529225 -0.013947292 -0.0022417916 -9.9795712 0 1456300 -9.9795712 -9.9795712 0.0063708718 0.0050802074 0.00355386 0.010478548 -9.9795712 0 1456400 -9.9795712 -9.9795712 -0.012578128 -0.019399033 -0.0040427571 -0.014292594 -9.9795712 0 1456500 -9.9795712 -9.9795712 0.0013126168 0.0020910494 0.00076282031 0.0010839806 -9.9795712 0 1456569 -9.9795712 -9.9795712 0.00028808494 0.00048197464 0.00026358452 0.00011869567 -9.9795712 0 Loop time of 7.27987 on 1 procs for 928 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97905273817 -9.97957119222 -9.97957119222 Force two-norm initial, final = 0.0943488 1.64791e-06 Force max component initial, final = 0.0921217 1.26663e-06 Final line search alpha, max atom move = 1 1.26663e-06 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0417 | 7.0417 | 7.0417 | 0.0 | 96.73 Neigh | 0.024454 | 0.024454 | 0.024454 | 0.0 | 0.34 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 0.73 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.02 Other | | 0.1593 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1456569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456569 -9.9748444 -9.9748444 9.4824586 -2.371682 1.0077288 29.811329 -9.9748444 0 1456600 -9.9751974 -9.9751974 -0.14831953 0.39173778 -1.0968892 0.26019277 -9.9751974 0 1456700 -9.975218 -9.975218 -0.30249246 -0.29833652 -0.039240389 -0.56990047 -9.975218 0 1456800 -9.9752192 -9.9752192 0.073180327 0.32649544 -0.35954281 0.25258835 -9.9752192 0 1456900 -9.9752203 -9.9752203 -0.16186321 -0.19937168 -0.24793496 -0.038282973 -9.9752203 0 1457000 -9.9752215 -9.9752215 -0.11520043 -0.12192432 -0.21587918 -0.0077977891 -9.9752215 0 1457100 -9.9752218 -9.9752218 0.078811454 0.080715869 0.034144601 0.12157389 -9.9752218 0 1457200 -9.9752218 -9.9752218 -0.0056432003 0.029139345 0.0029212631 -0.048990209 -9.9752218 0 1457300 -9.9752218 -9.9752218 -0.0037066433 -0.0046779624 -0.002857752 -0.0035842157 -9.9752218 0 1457400 -9.9752218 -9.9752218 0.00018757491 -0.0018440871 0.0024022031 4.6087936e-06 -9.9752218 0 1457475 -9.9752218 -9.9752218 4.6603002e-05 4.3236074e-05 9.934478e-05 -2.7718495e-06 -9.9752218 0 Loop time of 7.09952 on 1 procs for 906 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 = -9.97484441043 -9.97522181032 -9.97522181032 Force two-norm initial, final = 0.0802891 3.25425e-07 Force max component initial, final = 0.0783391 2.61152e-07 Final line search alpha, max atom move = 1 2.61152e-07 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8786 | 6.8786 | 6.8786 | 0.0 | 96.89 Neigh | 0.012289 | 0.012289 | 0.012289 | 0.0 | 0.17 Comm | 0.05071 | 0.05071 | 0.05071 | 0.0 | 0.71 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.02 Other | | 0.1566 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1457475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457475 -9.9714273 -9.9714273 7.7216457 -2.1112736 0.8564666 24.419744 -9.9714273 0 1457500 -9.9716622 -9.9716622 -0.012006649 -0.71208004 3.8457866 -3.1697265 -9.9716622 0 1457600 -9.971675 -9.971675 -0.74884314 -0.96782836 -0.72066502 -0.55803604 -9.971675 0 1457700 -9.9716784 -9.9716784 -0.27304511 -0.12392599 -0.31634345 -0.37886591 -9.9716784 0 1457800 -9.9716801 -9.9716801 -0.20769374 0.15222688 -0.34348642 -0.43182169 -9.9716801 0 1457900 -9.971683 -9.971683 0.059091499 0.12839225 0.040918126 0.0079641248 -9.971683 0 1458000 -9.971683 -9.971683 0.00383941 0.0016747407 0.0069023862 0.002941103 -9.971683 0 1458100 -9.971683 -9.971683 0.00054554288 0.0008635443 -3.9012033e-05 0.00081209637 -9.971683 0 1458200 -9.971683 -9.971683 2.7226828e-05 0.00091354476 -0.00036474599 -0.00046711829 -9.971683 0 1458300 -9.971683 -9.971683 -8.2286906e-06 -1.279504e-05 -6.4881437e-06 -5.4028883e-06 -9.971683 0 1458369 -9.971683 -9.971683 9.6359477e-07 4.1898865e-07 1.9366321e-06 5.3516354e-07 -9.971683 0 Loop time of 6.99472 on 1 procs for 894 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97142726192 -9.97168297156 -9.97168297156 Force two-norm initial, final = 0.0658034 5.5291e-09 Force max component initial, final = 0.064196 5.09263e-09 Final line search alpha, max atom move = 1 5.09263e-09 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7799 | 6.7799 | 6.7799 | 0.0 | 96.93 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 0.16 Comm | 0.049752 | 0.049752 | 0.049752 | 0.0 | 0.71 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.02 Other | | 0.1524 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1458369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458369 -9.9687792 -9.9687792 5.8383662 -1.827175 0.53388694 18.808387 -9.9687792 0 1458400 -9.9689242 -9.9689242 0.068503558 -0.80534958 0.24326263 0.76759762 -9.9689242 0 1458500 -9.9689343 -9.9689343 0.025250854 0.028107191 0.0059077928 0.041737579 -9.9689343 0 1458600 -9.9689344 -9.9689344 -0.018100796 -0.024607106 0.025551699 -0.055246981 -9.9689344 0 1458700 -9.9689344 -9.9689344 0.0062520894 -0.0028100127 0.00093915979 0.020627121 -9.9689344 0 1458800 -9.9689344 -9.9689344 -0.0093682728 -0.01450424 -0.006429329 -0.007171249 -9.9689344 0 1458900 -9.9689344 -9.9689344 0.00059015066 0.0002494954 0.00056516686 0.00095578973 -9.9689344 0 1459000 -9.9689344 -9.9689344 -4.7349098e-06 -4.772804e-06 1.2430693e-05 -2.1862619e-05 -9.9689344 0 1459074 -9.9689344 -9.9689344 6.4414329e-09 -1.4993788e-07 8.9989251e-08 7.9272928e-08 -9.9689344 0 Loop time of 5.54808 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96877919274 -9.96893443751 -9.96893443751 Force two-norm initial, final = 0.0507373 6.06731e-10 Force max component initial, final = 0.0494609 3.94407e-10 Final line search alpha, max atom move = 0.5 1.97204e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3712 | 5.3712 | 5.3712 | 0.0 | 96.81 Neigh | 0.01265 | 0.01265 | 0.01265 | 0.0 | 0.23 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 0.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.02 Other | | 0.1226 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1459074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459074 -9.9668672 -9.9668672 4.2491143 -1.3328242 0.44466983 13.635497 -9.9668672 0 1459100 -9.9669415 -9.9669415 -0.51094105 -0.65114324 -0.48802389 -0.39365602 -9.9669415 0 1459200 -9.9669489 -9.9669489 -0.16384352 -0.20142918 -0.19898543 -0.091115951 -9.9669489 0 1459300 -9.9669491 -9.9669491 -0.073278752 -0.12141174 -0.031912992 -0.066511524 -9.9669491 0 1459400 -9.9669492 -9.9669492 -0.087355314 -0.11238507 -0.039349202 -0.11033167 -9.9669492 0 1459500 -9.9669494 -9.9669494 0.018984417 0.029671197 0.012511131 0.014770924 -9.9669494 0 1459600 -9.9669494 -9.9669494 0.00020023799 -0.0002477422 -0.00088869907 0.0017371552 -9.9669494 0 1459700 -9.9669494 -9.9669494 -5.8303949e-05 -0.0017893478 0.00088356508 0.00073087091 -9.9669494 0 1459800 -9.9669494 -9.9669494 -0.00014198472 0.00012022551 -7.7067029e-05 -0.00046911265 -9.9669494 0 1459900 -9.9669494 -9.9669494 -5.1284169e-06 -1.1997427e-05 -1.1306531e-05 7.9187076e-06 -9.9669494 0 1460000 -9.9669494 -9.9669494 1.5658736e-07 2.8070202e-07 2.3896188e-07 -4.9901816e-08 -9.9669494 0 1460049 -9.9669494 -9.9669494 9.6188822e-08 1.8491571e-07 1.2006008e-07 -1.6409324e-08 -9.9669494 0 Loop time of 7.52965 on 1 procs for 975 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96686720934 -9.96694936209 -9.96694936209 Force two-norm initial, final = 0.0367828 5.82278e-10 Force max component initial, final = 0.0358669 4.86504e-10 Final line search alpha, max atom move = 1 4.86504e-10 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2983 | 7.2983 | 7.2983 | 0.0 | 96.93 Neigh | 0.0091906 | 0.0091906 | 0.0091906 | 0.0 | 0.12 Comm | 0.054473 | 0.054473 | 0.054473 | 0.0 | 0.72 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.1663 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1460049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460049 -9.9656772 -9.9656772 2.7535697 -0.73872648 0.33242217 8.6670133 -9.9656772 0 1460100 -9.9657093 -9.9657093 0.60057198 1.6413893 0.21184606 -0.051519436 -9.9657093 0 1460200 -9.9657097 -9.9657097 0.072287023 0.12909895 0.043982842 0.04377928 -9.9657097 0 1460300 -9.9657099 -9.9657099 0.047030816 0.060498326 -0.00058419393 0.081178316 -9.9657099 0 1460400 -9.96571 -9.96571 0.052652691 0.05409115 0.050408859 0.053458065 -9.96571 0 1460500 -9.9657101 -9.9657101 0.0089473323 0.019403653 -0.0074494122 0.014887756 -9.9657101 0 1460600 -9.9657101 -9.9657101 0.0011259963 0.0024317546 0.0018185917 -0.00087235736 -9.9657101 0 1460700 -9.9657101 -9.9657101 2.8179222e-05 -6.6842133e-05 0.00010239264 4.898716e-05 -9.9657101 0 1460760 -9.9657101 -9.9657101 6.2791924e-08 -2.2714693e-06 -1.0395211e-05 1.2855056e-05 -9.9657101 0 Loop time of 5.56284 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9656772382 -9.96571012703 -9.96571012703 Force two-norm initial, final = 0.0233433 4.98967e-08 Force max component initial, final = 0.0228021 3.38206e-08 Final line search alpha, max atom move = 0.5 1.69103e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3906 | 5.3906 | 5.3906 | 0.0 | 96.90 Neigh | 0.008949 | 0.008949 | 0.008949 | 0.0 | 0.16 Comm | 0.039756 | 0.039756 | 0.039756 | 0.0 | 0.71 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.02 Other | | 0.1225 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1460760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460760 -9.9651917 -9.9651917 1.1255295 -0.25849316 0.078350133 3.5567316 -9.9651917 0 1460800 -9.9651972 -9.9651972 0.024325446 0.26097112 -0.036350293 -0.15164449 -9.9651972 0 1460900 -9.9651974 -9.9651974 0.00096033448 -0.0096051669 0.0082444576 0.0042417128 -9.9651974 0 1461000 -9.9651974 -9.9651974 0.0010979566 0.0020576156 -0.0023436652 0.0035799194 -9.9651974 0 1461100 -9.9651974 -9.9651974 -6.0802895e-05 6.7007522e-05 -0.00020939313 -4.0023074e-05 -9.9651974 0 1461115 -9.9651974 -9.9651974 3.1209206e-07 -1.104012e-06 4.9139686e-07 1.5488913e-06 -9.9651974 0 Loop time of 2.73116 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96519173976 -9.96519743221 -9.96519743221 Force two-norm initial, final = 0.00956835 3.66468e-07 Force max component initial, final = 0.0093586 8.91922e-08 Final line search alpha, max atom move = 0.5 4.45961e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6465 | 2.6465 | 2.6465 | 0.0 | 96.90 Neigh | 0.0044119 | 0.0044119 | 0.0044119 | 0.0 | 0.16 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 0.72 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Other | | 0.06005 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461115 -9.9654001 -9.9654001 -0.32163439 0.25400702 0.065804278 -1.2847145 -9.9654001 0 1461200 -9.9654008 -9.9654008 0.0025675329 0.0048106214 -0.00017074396 0.0030627213 -9.9654008 0 1461300 -9.9654008 -9.9654008 0.0040946739 0.009863633 -0.00046558706 0.0028859758 -9.9654008 0 1461400 -9.9654008 -9.9654008 0.00014507934 -3.8511957e-05 0.00035576339 0.0001179866 -9.9654008 0 1461500 -9.9654008 -9.9654008 -1.4669559e-05 -3.3049757e-05 1.9072882e-06 -1.2866209e-05 -9.9654008 0 1461600 -9.9654008 -9.9654008 2.3447671e-06 9.0519488e-07 4.650435e-06 1.4786714e-06 -9.9654008 0 1461700 -9.9654008 -9.9654008 -9.887697e-07 -1.4828113e-06 -5.0379763e-07 -9.7970016e-07 -9.9654008 0 1461800 -9.9654008 -9.9654008 1.4111761e-06 2.0824462e-07 2.1692859e-06 1.8559978e-06 -9.9654008 0 1461843 -9.9654008 -9.9654008 9.7834396e-10 -5.8447774e-09 7.3375774e-09 1.4422318e-09 -9.9654008 0 Loop time of 5.59462 on 1 procs for 728 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96540005933 -9.96540084563 -9.96540084563 Force two-norm initial, final = 0.00351916 2.1685e-10 Force max component initial, final = 0.00338056 5.11981e-11 Final line search alpha, max atom move = 0.5 2.5599e-11 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.429 | 5.429 | 5.429 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 0.71 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.02 Other | | 0.1247 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1461843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461843 -9.9663101 -9.9663101 -1.9936689 0.47114535 -0.23534972 -6.2168023 -9.9663101 0 1461900 -9.9663266 -9.9663266 -0.16475468 0.15497675 -0.10126646 -0.54797432 -9.9663266 0 1462000 -9.9663277 -9.9663277 0.021725657 0.038279096 0.052571272 -0.025673395 -9.9663277 0 1462100 -9.9663277 -9.9663277 0.026828766 -0.0091356595 -0.011864592 0.10148655 -9.9663277 0 1462200 -9.9663277 -9.9663277 -1.561945e-05 0.00032108983 0.00026921412 -0.0006371623 -9.9663277 0 1462300 -9.9663277 -9.9663277 -2.6976346e-05 -0.0028137877 0.00023999643 0.0024928622 -9.9663277 0 1462400 -9.9663277 -9.9663277 0.00010818895 0.00020798736 -0.00042879723 0.00054537671 -9.9663277 0 1462500 -9.9663277 -9.9663277 1.5111721e-06 -2.6075575e-06 2.2879636e-06 4.8531101e-06 -9.9663277 0 1462550 -9.9663277 -9.9663277 5.2330486e-08 6.1271454e-08 9.7401411e-08 -1.6814053e-09 -9.9663277 0 Loop time of 5.47934 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96631009094 -9.96632774989 -9.96632774989 Force two-norm initial, final = 0.0167271 8.65151e-09 Force max component initial, final = 0.0163585 2.4256e-09 Final line search alpha, max atom move = 0.5 1.2128e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3156 | 5.3156 | 5.3156 | 0.0 | 97.01 Neigh | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.04 Comm | 0.039136 | 0.039136 | 0.039136 | 0.0 | 0.71 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.1216 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1462550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462550 -9.9679294 -9.9679294 -3.3471572 0.99797171 -0.34941691 -10.690027 -9.9679294 0 1462600 -9.9679813 -9.9679813 0.043944911 -0.11514671 0.19062627 0.056355174 -9.9679813 0 1462700 -9.9679839 -9.9679839 -0.057898394 0.023167743 -0.050755011 -0.14610791 -9.9679839 0 1462800 -9.9679841 -9.9679841 -0.019151028 -0.040634564 -0.093739147 0.076920626 -9.9679841 0 1462900 -9.9679843 -9.9679843 -0.006395588 -0.01455039 0.0077680537 -0.012404428 -9.9679843 0 1463000 -9.9679843 -9.9679843 -0.0003622733 -0.00023222974 -6.9255167e-05 -0.00078533501 -9.9679843 0 1463100 -9.9679843 -9.9679843 -2.1030789e-05 -0.00013695146 4.172246e-05 3.2136633e-05 -9.9679843 0 1463200 -9.9679843 -9.9679843 3.2761953e-06 1.4756687e-06 7.8477974e-06 5.0511974e-07 -9.9679843 0 1463231 -9.9679843 -9.9679843 1.0970617e-07 1.8692363e-08 6.6625669e-08 2.4380047e-07 -9.9679843 0 Loop time of 5.2563 on 1 procs for 681 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96792942804 -9.96798431437 -9.96798431437 Force two-norm initial, final = 0.0288218 8.24358e-10 Force max component initial, final = 0.0281264 6.41458e-10 Final line search alpha, max atom move = 1 6.41458e-10 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0942 | 5.0942 | 5.0942 | 0.0 | 96.92 Neigh | 0.0068593 | 0.0068593 | 0.0068593 | 0.0 | 0.13 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 0.72 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.02 Other | | 0.1163 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463231 -9.9702747 -9.9702747 -4.7781876 1.3629555 -0.49254256 -15.204976 -9.9702747 0 1463300 -9.970387 -9.970387 -0.072711711 0.32003819 -0.053720465 -0.48445286 -9.970387 0 1463400 -9.9703881 -9.9703881 -0.074347935 -0.078944672 -0.028042017 -0.11605711 -9.9703881 0 1463500 -9.9703881 -9.9703881 -0.0019419954 0.0033324827 -0.0041829449 -0.0049755242 -9.9703881 0 1463600 -9.9703881 -9.9703881 0.00018502431 0.0010040919 4.5056304e-05 -0.00049407528 -9.9703881 0 1463700 -9.9703881 -9.9703881 -2.1365313e-05 -0.00015837422 -1.4111595e-05 0.00010838988 -9.9703881 0 1463800 -9.9703881 -9.9703881 2.5829628e-05 0.00015001153 6.3742207e-05 -0.00013626485 -9.9703881 0 1463900 -9.9703881 -9.9703881 -7.1076086e-06 -0.00012893326 -6.3136442e-05 0.00017074687 -9.9703881 0 1464000 -9.9703881 -9.9703881 -1.2306403e-05 -2.0961579e-05 -8.5113039e-06 -7.4463261e-06 -9.9703881 0 1464100 -9.9703881 -9.9703881 8.8527996e-06 3.0061421e-05 1.3972836e-05 -1.7475859e-05 -9.9703881 0 1464174 -9.9703881 -9.9703881 2.080547e-06 2.2896381e-06 1.2823061e-06 2.6696968e-06 -9.9703881 0 Loop time of 7.32554 on 1 procs for 943 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 = -9.97027473949 -9.9703881013 -9.9703881013 Force two-norm initial, final = 0.0409812 1.02195e-08 Force max component initial, final = 0.0399991 7.02305e-09 Final line search alpha, max atom move = 1 7.02305e-09 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1077 | 7.1077 | 7.1077 | 0.0 | 97.03 Neigh | 0.0046921 | 0.0046921 | 0.0046921 | 0.0 | 0.06 Comm | 0.051936 | 0.051936 | 0.051936 | 0.0 | 0.71 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.02 Other | | 0.1597 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1464174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464174 -9.973374 -9.973374 -6.2288523 1.5650796 -0.63817824 -19.613458 -9.973374 0 1464200 -9.9735467 -9.9735467 5.7264658 4.3714053 6.6915426 6.1164495 -9.9735467 0 1464300 -9.9735664 -9.9735664 0.08429266 -0.11496263 0.11622908 0.25161153 -9.9735664 0 1464400 -9.9735667 -9.9735667 -0.023864561 -0.01619877 0.0078783534 -0.063273267 -9.9735667 0 1464500 -9.9735667 -9.9735667 0.016874801 0.0046385367 -0.024874835 0.070860702 -9.9735667 0 1464600 -9.9735667 -9.9735667 -0.00052098974 0.0004644803 -0.002517672 0.0004902225 -9.9735667 0 1464700 -9.9735667 -9.9735667 -0.00027454545 -0.00053529092 -0.00015359541 -0.00013475003 -9.9735667 0 1464800 -9.9735667 -9.9735667 -2.0981001e-05 -2.6214842e-05 6.6144237e-05 -0.0001028724 -9.9735667 0 1464880 -9.9735667 -9.9735667 -3.0853132e-07 1.1256771e-07 -5.1485783e-07 -5.2330384e-07 -9.9735667 0 Loop time of 5.5413 on 1 procs for 706 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 = -9.97337403457 -9.97356671437 -9.97356671437 Force two-norm initial, final = 0.0528211 1.04161e-07 Force max component initial, final = 0.0515845 2.36538e-08 Final line search alpha, max atom move = 0.5 1.18269e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3634 | 5.3634 | 5.3634 | 0.0 | 96.79 Neigh | 0.015031 | 0.015031 | 0.015031 | 0.0 | 0.27 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 0.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.02 Other | | 0.1214 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1464880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464880 -9.9772563 -9.9772563 -7.5310043 1.9113532 -0.78563745 -23.718729 -9.9772563 0 1464900 -9.9775059 -9.9775059 -0.097229322 0.13689127 1.257224 -1.6858033 -9.9775059 0 1465000 -9.9775461 -9.9775461 0.0032902688 0.019837473 0.069404567 -0.079371234 -9.9775461 0 1465100 -9.9775465 -9.9775465 -0.010204025 0.096813139 -0.1090118 -0.018413408 -9.9775465 0 1465200 -9.9775465 -9.9775465 0.029419626 0.030735771 0.0017027915 0.055820316 -9.9775465 0 1465300 -9.9775466 -9.9775466 -0.0016245558 0.0096581939 -0.0013357992 -0.013196062 -9.9775466 0 1465400 -9.9775466 -9.9775466 0.00025990567 -0.00010789168 0.00098470053 -9.7091845e-05 -9.9775466 0 1465500 -9.9775466 -9.9775466 6.1176973e-05 6.2005733e-05 7.7285296e-05 4.4239891e-05 -9.9775466 0 1465591 -9.9775466 -9.9775466 -6.2550463e-09 2.0874186e-07 -4.3469622e-07 2.0718923e-07 -9.9775466 0 Loop time of 5.48636 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97725631745 -9.97754655572 -9.97754655572 Force two-norm initial, final = 0.0638951 2.22467e-09 Force max component initial, final = 0.0623628 1.14256e-09 Final line search alpha, max atom move = 0.5 5.71282e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3087 | 5.3087 | 5.3087 | 0.0 | 96.76 Neigh | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.31 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.1196 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1465591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465591 -9.9819317 -9.9819317 -8.9426114 1.8627308 -0.84855424 -27.842011 -9.9819317 0 1465600 -9.9822307 -9.9822307 -12.957491 -23.790877 -3.3678041 -11.713791 -9.9822307 0 1465700 -9.9823366 -9.9823366 -0.16745284 0.14073887 -0.41668174 -0.22641565 -9.9823366 0 1465800 -9.9823376 -9.9823376 -0.06441153 0.019751748 -0.055549597 -0.15743674 -9.9823376 0 1465900 -9.9823377 -9.9823377 -0.009918615 -0.016407522 -0.006976633 -0.0063716896 -9.9823377 0 1466000 -9.9823377 -9.9823377 -1.2268002e-05 -0.0026848935 0.0004129552 0.0022351343 -9.9823377 0 1466100 -9.9823377 -9.9823377 0.0012743498 0.0012986288 0.00020808255 0.0023163382 -9.9823377 0 1466200 -9.9823377 -9.9823377 0.0002937915 0.00049725109 0.0002673568 0.00011676661 -9.9823377 0 1466297 -9.9823377 -9.9823377 -3.060529e-07 -3.0096213e-06 3.2194541e-06 -1.1279915e-06 -9.9823377 0 Loop time of 5.52437 on 1 procs for 706 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 = -9.98193174129 -9.98233773854 -9.98233773854 Force two-norm initial, final = 0.0749089 2.5651e-07 Force max component initial, final = 0.0731775 4.56141e-08 Final line search alpha, max atom move = 0.5 2.28071e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3426 | 5.3426 | 5.3426 | 0.0 | 96.71 Neigh | 0.018586 | 0.018586 | 0.018586 | 0.0 | 0.34 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.02 Other | | 0.1211 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1466297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466297 -9.987389 -9.987389 -10.252245 1.6037648 -0.93672246 -31.423776 -9.987389 0 1466300 -9.9874278 -9.9874278 2.9897581 -8.3520189 -3.5624999 20.883793 -9.9874278 0 1466400 -9.9879163 -9.9879163 -0.15892107 0.12931713 -0.37193241 -0.23414794 -9.9879163 0 1466500 -9.9879184 -9.9879184 -0.0066906968 -0.056522344 -0.0053541685 0.041804422 -9.9879184 0 1466600 -9.9879185 -9.9879185 0.001224125 -0.0018778027 -0.0038351006 0.0093852783 -9.9879185 0 1466700 -9.9879185 -9.9879185 0.012216068 0.016930894 0.0063883216 0.013328988 -9.9879185 0 1466800 -9.9879185 -9.9879185 0.00061535052 0.0010758135 0.00027150792 0.00049873011 -9.9879185 0 1466900 -9.9879185 -9.9879185 6.6503571e-05 1.4747971e-05 0.00018855542 -3.7926755e-06 -9.9879185 0 1467000 -9.9879185 -9.9879185 2.2513198e-06 1.9499488e-06 3.8463226e-06 9.5768797e-07 -9.9879185 0 1467013 -9.9879185 -9.9879185 -1.0523779e-09 -1.8301606e-07 -4.3229974e-08 2.230889e-07 -9.9879185 0 Loop time of 5.58126 on 1 procs for 716 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98738902181 -9.98791845965 -9.98791845965 Force two-norm initial, final = 0.0844685 7.46241e-09 Force max component initial, final = 0.0825564 1.87044e-09 Final line search alpha, max atom move = 0.5 9.35218e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3826 | 5.3826 | 5.3826 | 0.0 | 96.44 Neigh | 0.033022 | 0.033022 | 0.033022 | 0.0 | 0.59 Comm | 0.041752 | 0.041752 | 0.041752 | 0.0 | 0.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.02 Other | | 0.1228 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1467013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467013 -9.9935559 -9.9935559 -11.259867 1.3413784 -0.9379976 -34.182983 -9.9935559 0 1467100 -9.9941665 -9.9941665 0.33544727 1.4443839 -0.25335549 -0.18468662 -9.9941665 0 1467200 -9.9941873 -9.9941873 -0.16466944 0.6104676 -0.76631222 -0.3381637 -9.9941873 0 1467300 -9.9941927 -9.9941927 0.10692244 -0.45805924 0.52331949 0.25550705 -9.9941927 0 1467400 -9.994197 -9.994197 0.28695589 0.60713203 0.021789388 0.23194625 -9.994197 0 1467500 -9.9941973 -9.9941973 0.07259643 -0.025188508 0.086240219 0.15673758 -9.9941973 0 1467600 -9.9941974 -9.9941974 -0.0075145011 0.014795648 -0.026453257 -0.010885894 -9.9941974 0 1467700 -9.9941974 -9.9941974 -0.00063892131 0.0027416226 0.0023173494 -0.006975736 -9.9941974 0 1467800 -9.9941974 -9.9941974 0.00032997099 0.00016753046 0.001055906 -0.00023352349 -9.9941974 0 1467900 -9.9941974 -9.9941974 9.6248488e-06 -3.7623262e-06 6.571288e-05 -3.3076007e-05 -9.9941974 0 1468000 -9.9941974 -9.9941974 1.5447618e-05 9.8433398e-06 4.559462e-05 -9.0951072e-06 -9.9941974 0 1468100 -9.9941974 -9.9941974 2.0355536e-07 2.5673154e-07 1.5325831e-07 2.0067623e-07 -9.9941974 0 1468102 -9.9941974 -9.9941974 -2.2722045e-07 -8.9335555e-08 -4.9429035e-07 -9.8035453e-08 -9.9941974 0 Loop time of 8.44562 on 1 procs for 1089 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 = -9.99355588193 -9.99419736797 -9.99419736797 Force two-norm initial, final = 0.0918387 1.61849e-09 Force max component initial, final = 0.0897623 1.29738e-09 Final line search alpha, max atom move = 0.5 6.48689e-10 Iterations, force evaluations = 1089 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1716 | 8.1716 | 8.1716 | 0.0 | 96.76 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 0.29 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.74 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.01 Other | | 0.1858 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1468102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468102 -10.00024 -10.00024 -11.845831 0.84491828 -0.56406338 -35.818347 -10.00024 0 1468200 -10.000952 -10.000952 0.042522399 0.45203809 -1.0227047 0.69823382 -10.000952 0 1468300 -10.000954 -10.000954 0.052361618 0.022436793 0.090944425 0.043703637 -10.000954 0 1468400 -10.000954 -10.000954 -0.07480932 -0.11893579 -0.036375623 -0.069116551 -10.000954 0 1468500 -10.000954 -10.000954 -0.0017066298 -0.0018305768 -0.0019367217 -0.0013525907 -10.000954 0 1468600 -10.000954 -10.000954 0.0087145264 0.0086592956 0.0066512335 0.01083305 -10.000954 0 1468700 -10.000954 -10.000954 -4.2867202e-05 -3.0942763e-05 3.2583501e-06 -0.00010091719 -10.000954 0 1468773 -10.000954 -10.000954 -2.2503133e-06 -5.6597236e-06 -1.3493293e-05 1.2402077e-05 -10.000954 0 Loop time of 5.14242 on 1 procs for 671 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0002401474 -10.0009541128 -10.0009541128 Force two-norm initial, final = 0.096153 5.17901e-08 Force max component initial, final = 0.0940077 3.53973e-08 Final line search alpha, max atom move = 1 3.53973e-08 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9687 | 4.9687 | 4.9687 | 0.0 | 96.62 Neigh | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.40 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.75 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.1137 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 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 : 1468773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468773 -10.007052 -10.007052 -11.743373 -0.13105795 -0.11367365 -34.985386 -10.007052 0 1468800 -10.007678 -10.007678 -1.0133569 4.1255293 -5.8763355 -1.2892645 -10.007678 0 1468900 -10.007745 -10.007745 0.26930818 0.68850085 -0.26199462 0.38141831 -10.007745 0 1469000 -10.007747 -10.007747 0.0086050821 0.070313319 -0.005370788 -0.039127285 -10.007747 0 1469100 -10.007747 -10.007747 -0.0056930306 0.12867487 -0.0055419452 -0.14021201 -10.007747 0 1469200 -10.007748 -10.007748 -0.074904394 -0.080503407 -0.11793213 -0.026277646 -10.007748 0 1469300 -10.007748 -10.007748 0.00043857171 -0.00043444633 -0.00072337658 0.002473538 -10.007748 0 1469400 -10.007748 -10.007748 0.00039876425 0.00028653991 0.00014830214 0.00076145071 -10.007748 0 1469479 -10.007748 -10.007748 -1.4044681e-07 -2.3969476e-07 -3.5285725e-08 -1.4635994e-07 -10.007748 0 Loop time of 5.51204 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0070517491 -10.0077479605 -10.0077479605 Force two-norm initial, final = 0.093915 4.3099e-08 Force max component initial, final = 0.0917729 9.40222e-09 Final line search alpha, max atom move = 0.5 4.70111e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3201 | 5.3201 | 5.3201 | 0.0 | 96.52 Neigh | 0.029231 | 0.029231 | 0.029231 | 0.0 | 0.53 Comm | 0.040905 | 0.040905 | 0.040905 | 0.0 | 0.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.01 Other | | 0.1208 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1469479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469479 -10.013327 -10.013327 -10.821235 -1.5163428 0.40187778 -31.349239 -10.013327 0 1469500 -10.013821 -10.013821 -5.7162781 -0.79250973 -8.1869842 -8.1693405 -10.013821 0 1469600 -10.013885 -10.013885 -0.01362652 0.097278646 -0.13636584 -0.0017923627 -10.013885 0 1469700 -10.013886 -10.013886 -0.016019902 -0.014596092 -0.02506685 -0.0083967637 -10.013886 0 1469800 -10.013886 -10.013886 -0.00074667425 -0.022694888 0.0022823673 0.018172498 -10.013886 0 1469900 -10.013886 -10.013886 0.01070601 0.012734318 0.0048853271 0.014498385 -10.013886 0 1470000 -10.013886 -10.013886 -0.00033354412 -0.00026429866 -0.00096400815 0.00022767447 -10.013886 0 1470100 -10.013886 -10.013886 -6.0822361e-05 -0.00020719445 0.00014235884 -0.00011763147 -10.013886 0 1470185 -10.013886 -10.013886 -4.6422902e-08 -8.5458591e-08 -1.1138972e-07 5.7579609e-08 -10.013886 0 Loop time of 5.42319 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0133270278 -10.013885724 -10.013885724 Force two-norm initial, final = 0.0842502 1.39133e-08 Force max component initial, final = 0.0821934 3.84591e-09 Final line search alpha, max atom move = 0.5 1.92295e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2255 | 5.2255 | 5.2255 | 0.0 | 96.35 Neigh | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.71 Comm | 0.040616 | 0.040616 | 0.040616 | 0.0 | 0.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.1177 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1470185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470185 -10.018163 -10.018163 -8.2068175 -2.8940919 1.6161748 -23.342535 -10.018163 0 1470200 -10.018424 -10.018424 3.4518739 8.0906552 2.7735955 -0.50862906 -10.018424 0 1470300 -10.018473 -10.018473 0.10313101 0.11011329 0.10063139 0.098648352 -10.018473 0 1470400 -10.018473 -10.018473 0.0010080822 0.0059272199 -0.0003124379 -0.0025905356 -10.018473 0 1470463 -10.018473 -10.018473 -0.0015067123 -0.0013265874 -0.00058086678 -0.0026126826 -10.018473 0 Loop time of 2.16974 on 1 procs for 278 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0181633445 -10.0184728122 -10.0184728122 Force two-norm initial, final = 0.0632804 8.24802e-06 Force max component initial, final = 0.061174 6.84758e-06 Final line search alpha, max atom move = 1 6.84758e-06 Iterations, force evaluations = 278 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0869 | 2.0869 | 2.0869 | 0.0 | 96.18 Neigh | 0.018433 | 0.018433 | 0.018433 | 0.0 | 0.85 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Other | | 0.04749 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470463 -10.020635 -10.020635 -4.2930912 -4.2367133 2.9254925 -11.568053 -10.020635 0 1470500 -10.020703 -10.020703 0.21582519 0.11376128 0.33613122 0.19758309 -10.020703 0 1470600 -10.020708 -10.020708 -0.20706599 -0.23341503 -0.12253802 -0.2652449 -10.020708 0 1470700 -10.020708 -10.020708 0.012376875 0.12360668 0.026691201 -0.11316726 -10.020708 0 1470800 -10.020709 -10.020709 0.035317843 0.081589515 -0.054144624 0.078508638 -10.020709 0 1470900 -10.020709 -10.020709 -0.0088440831 -0.0040750352 0.0076926149 -0.030149829 -10.020709 0 1471000 -10.020709 -10.020709 0.001392394 0.00067176977 0.00037080711 0.0031346052 -10.020709 0 1471100 -10.020709 -10.020709 -8.5767874e-07 -1.1352204e-06 -1.0638161e-06 -3.7399973e-07 -10.020709 0 1471200 -10.020709 -10.020709 2.6278759e-07 9.9270623e-08 3.6810759e-07 3.2098456e-07 -10.020709 0 1471300 -10.020709 -10.020709 2.3792685e-09 -6.4556958e-09 1.4333568e-08 -7.4006687e-10 -10.020709 0 1471400 -10.020709 -10.020709 -1.7522055e-10 -8.8999697e-10 4.3552051e-10 -7.1185203e-11 -10.020709 0 1471402 -10.020709 -10.020709 -1.5346236e-11 8.2473318e-11 -1.0449678e-10 -2.4015243e-11 -10.020709 0 Loop time of 7.31662 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0206351122 -10.0207086266 -10.0207086266 Force two-norm initial, final = 0.0338637 6.36745e-13 Force max component initial, final = 0.0303068 2.73704e-13 Final line search alpha, max atom move = 1 2.73704e-13 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0927 | 7.0927 | 7.0927 | 0.0 | 96.94 Neigh | 0.0090699 | 0.0090699 | 0.0090699 | 0.0 | 0.12 Comm | 0.052316 | 0.052316 | 0.052316 | 0.0 | 0.72 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.02 Other | | 0.1612 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1471402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471402 -10.020301 -10.020301 0.64797956 -5.1127926 4.6638365 2.3928948 -10.020301 0 1471500 -10.020306 -10.020306 0.026308037 0.051607041 0.021532949 0.0057841222 -10.020306 0 1471600 -10.020306 -10.020306 0.0018942071 0.013349986 0.00040285184 -0.0080702167 -10.020306 0 1471700 -10.020306 -10.020306 0.0013846271 0.0020125857 0.00074872945 0.0013925661 -10.020306 0 1471800 -10.020306 -10.020306 -0.00021899837 -1.3933493e-05 -0.00023960464 -0.00040345696 -10.020306 0 1471900 -10.020306 -10.020306 3.6444894e-06 1.3690796e-05 6.099638e-06 -8.8569654e-06 -10.020306 0 1471967 -10.020306 -10.020306 7.8262692e-08 8.0867876e-08 3.2057531e-08 1.2186267e-07 -10.020306 0 Loop time of 4.29646 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0203014091 -10.020306066 -10.020306066 Force two-norm initial, final = 0.0192323 4.44289e-10 Force max component initial, final = 0.0133928 3.1921e-10 Final line search alpha, max atom move = 1 3.1921e-10 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1697 | 4.1697 | 4.1697 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 0.71 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.01 Other | | 0.09543 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471967 -10.017573 -10.017573 5.0209838 -5.7729234 5.8006062 15.035268 -10.017573 0 1472000 -10.01768 -10.01768 1.9887566 1.214816 3.6138048 1.1376489 -10.01768 0 1472100 -10.017685 -10.017685 -0.26887667 0.13782557 -0.38668463 -0.55777094 -10.017685 0 1472200 -10.017686 -10.017686 -0.080361185 0.13913743 -0.31473 -0.065490985 -10.017686 0 1472300 -10.017686 -10.017686 -0.070021139 -0.003562215 -0.028766071 -0.17773513 -10.017686 0 1472400 -10.017687 -10.017687 -0.07318684 -0.081407989 -0.07973 -0.058422532 -10.017687 0 1472500 -10.017687 -10.017687 -0.001672573 -0.0046616688 -0.0050746491 0.0047185988 -10.017687 0 1472600 -10.017687 -10.017687 0.00065048048 0.00048581525 0.00049969369 0.00096593251 -10.017687 0 1472700 -10.017687 -10.017687 -0.0006856974 -0.00094930011 -0.00053903551 -0.00056875656 -10.017687 0 1472800 -10.017687 -10.017687 -3.4461126e-05 -6.9029895e-05 -4.4251399e-06 -2.9928343e-05 -10.017687 0 1472900 -10.017687 -10.017687 -3.8347082e-07 4.3129918e-07 -1.5198226e-06 -6.1889025e-08 -10.017687 0 1473000 -10.017687 -10.017687 9.3277482e-10 2.9658433e-09 -7.5717324e-10 5.8965443e-10 -10.017687 0 1473082 -10.017687 -10.017687 -3.4232913e-09 -3.0668465e-09 -5.1087701e-09 -2.0942573e-09 -10.017687 0 Loop time of 8.60074 on 1 procs for 1115 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 = -10.0175725805 -10.0176866018 -10.0176866018 Force two-norm initial, final = 0.0456999 1.65673e-11 Force max component initial, final = 0.0393853 1.33832e-11 Final line search alpha, max atom move = 1 1.33832e-11 Iterations, force evaluations = 1115 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3354 | 8.3354 | 8.3354 | 0.0 | 96.91 Neigh | 0.013151 | 0.013151 | 0.013151 | 0.0 | 0.15 Comm | 0.062098 | 0.062098 | 0.062098 | 0.0 | 0.72 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.02 Other | | 0.1885 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 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 : 1473082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473082 -10.013412 -10.013412 7.9089643 -5.75969 6.1966068 23.289976 -10.013412 0 1473100 -10.013634 -10.013634 -0.48789953 1.916143 -8.7625655 5.3827239 -10.013634 0 1473200 -10.013673 -10.013673 -0.017562132 0.174674 0.017430483 -0.24479088 -10.013673 0 1473300 -10.013675 -10.013675 -0.050832337 -0.18617106 -0.019882432 0.053556486 -10.013675 0 1473400 -10.013675 -10.013675 0.10918738 0.13961874 0.23693186 -0.048988467 -10.013675 0 1473500 -10.013675 -10.013675 -0.0043636632 -0.0079901769 -0.0095695779 0.0044687654 -10.013675 0 1473600 -10.013675 -10.013675 -0.0024097673 -0.0010561736 -0.0016728794 -0.0045002488 -10.013675 0 1473700 -10.013675 -10.013675 0.00012773393 0.00033084853 0.00030914049 -0.00025678723 -10.013675 0 1473788 -10.013675 -10.013675 -5.8474756e-09 7.4955249e-07 -8.2802551e-07 6.0930597e-08 -10.013675 0 Loop time of 5.49559 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0134119411 -10.0136751165 -10.0136751165 Force two-norm initial, final = 0.0663587 1.91602e-08 Force max component initial, final = 0.0610194 4.01678e-09 Final line search alpha, max atom move = 0.5 2.00839e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3144 | 5.3144 | 5.3144 | 0.0 | 96.70 Neigh | 0.019373 | 0.019373 | 0.019373 | 0.0 | 0.35 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 0.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1207 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 1473788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473788 -10.017261 -10.017261 -6.8949755 -1.3288919 0.17321604 -19.52925 -10.017261 0 1473800 -10.017431 -10.017431 -0.83885349 -1.3015135 -0.080501248 -1.1345457 -10.017431 0 1473900 -10.017466 -10.017466 -0.12896994 -0.20907435 -0.68667586 0.50884039 -10.017466 0 1474000 -10.01747 -10.01747 -0.072153717 -0.071206987 -0.39791042 0.25265626 -10.01747 0 1474100 -10.017471 -10.017471 0.048566889 0.0098892757 -0.095074151 0.23088554 -10.017471 0 1474200 -10.017471 -10.017471 -0.031363393 -0.0074832783 -0.053335301 -0.033271601 -10.017471 0 1474300 -10.017471 -10.017471 -0.010302808 0.0022325696 0.00089245765 -0.034033452 -10.017471 0 1474400 -10.017471 -10.017471 0.0034976046 -0.031706456 0.019840389 0.022358881 -10.017471 0 1474500 -10.017471 -10.017471 0.013361826 0.010434147 0.012224943 0.017426386 -10.017471 0 1474600 -10.017471 -10.017471 -0.0015339943 0.00012333182 -0.0010767962 -0.0036485185 -10.017471 0 1474700 -10.017471 -10.017471 1.8842814e-05 1.2787859e-05 -7.7342957e-05 0.00012108354 -10.017471 0 1474800 -10.017471 -10.017471 1.107281e-05 2.0162745e-05 1.3375005e-05 -3.1931841e-07 -10.017471 0 1474845 -10.017471 -10.017471 -6.3606728e-09 3.6061893e-08 -5.1857815e-08 -3.2860966e-09 -10.017471 0 Loop time of 8.19169 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 = -10.0172607265 -10.017471484 -10.017471484 Force two-norm initial, final = 0.0525573 1.66692e-08 Force max component initial, final = 0.0511802 3.87734e-09 Final line search alpha, max atom move = 0.5 1.93867e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9328 | 7.9328 | 7.9328 | 0.0 | 96.84 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.22 Comm | 0.059531 | 0.059531 | 0.059531 | 0.0 | 0.73 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.02 Other | | 0.1795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1474845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474845 -10.012936 -10.012936 8.6583347 -5.9058918 6.8888669 24.992029 -10.012936 0 1474900 -10.013218 -10.013218 0.70365067 0.38182579 1.0038086 0.72531763 -10.013218 0 1475000 -10.01323 -10.01323 -0.0093679714 -0.010432163 -0.0086350638 -0.0090366873 -10.01323 0 1475100 -10.01323 -10.01323 -0.008427422 -0.0026057698 -0.021839673 -0.00083682282 -10.01323 0 1475200 -10.01323 -10.01323 0.0079395803 0.0081621925 0.0079244856 0.0077320629 -10.01323 0 1475300 -10.01323 -10.01323 -0.0017271202 0.010172087 -0.013103842 -0.0022496054 -10.01323 0 1475400 -10.01323 -10.01323 1.9229282e-05 0.00020623999 -0.00011893865 -2.9613498e-05 -10.01323 0 1475500 -10.01323 -10.01323 4.362353e-06 5.9909814e-06 2.7202886e-06 4.3757889e-06 -10.01323 0 1475551 -10.01323 -10.01323 -7.5416454e-10 -2.3345722e-09 -2.6474985e-08 2.6547063e-08 -10.01323 0 Loop time of 5.56571 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0129355521 -10.0132298577 -10.0132298577 Force two-norm initial, final = 0.0711643 3.70039e-09 Force max component initial, final = 0.0654792 7.15958e-10 Final line search alpha, max atom move = 0.5 3.57979e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.384 | 5.384 | 5.384 | 0.0 | 96.74 Neigh | 0.01738 | 0.01738 | 0.01738 | 0.0 | 0.31 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.1227 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 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 : 1475551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475551 -10.00856 -10.00856 8.8541445 -5.3463036 6.2045398 25.704197 -10.00856 0 1475600 -10.008851 -10.008851 0.26808586 1.4228126 -0.69228093 0.073725904 -10.008851 0 1475700 -10.008866 -10.008866 -0.26050303 -0.82543486 0.22288335 -0.17895758 -10.008866 0 1475800 -10.00887 -10.00887 0.11582091 0.10144924 -0.04618277 0.29219625 -10.00887 0 1475900 -10.00887 -10.00887 -0.045722352 0.011841283 -0.19163563 0.042627292 -10.00887 0 1476000 -10.00887 -10.00887 -0.053093464 -0.023223651 -0.043609899 -0.092446844 -10.00887 0 1476100 -10.00887 -10.00887 -0.0046047147 -0.001675521 -0.0049947749 -0.0071438481 -10.00887 0 1476200 -10.00887 -10.00887 -0.002809115 -0.00059225507 -4.9356151e-05 -0.0077857339 -10.00887 0 1476300 -10.00887 -10.00887 -0.00058194249 -0.00081444683 4.2472195e-05 -0.00097385284 -10.00887 0 1476350 -10.00887 -10.00887 4.0215021e-05 0.00020870131 -0.00018427105 9.6214804e-05 -10.00887 0 Loop time of 6.30954 on 1 procs for 799 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0085598107 -10.0088704264 -10.0088704264 Force two-norm initial, final = 0.0722791 9.73065e-07 Force max component initial, final = 0.0673651 5.47203e-07 Final line search alpha, max atom move = 1 5.47203e-07 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0999 | 6.0999 | 6.0999 | 0.0 | 96.68 Neigh | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.35 Comm | 0.046095 | 0.046095 | 0.046095 | 0.0 | 0.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.02 Other | | 0.1402 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 1476350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476350 -10.004582 -10.004582 8.2830477 -4.4005719 5.3180024 23.931712 -10.004582 0 1476400 -10.004838 -10.004838 -0.023198592 -0.029184685 0.23349012 -0.27390121 -10.004838 0 1476500 -10.004845 -10.004845 -0.039456938 0.47312789 -0.40953504 -0.18196366 -10.004845 0 1476600 -10.004849 -10.004849 0.016238846 -0.046464648 -0.17049306 0.26567424 -10.004849 0 1476700 -10.004849 -10.004849 -0.00035428926 0.00069814184 -0.00019224604 -0.0015687636 -10.004849 0 1476800 -10.004849 -10.004849 0.001643987 0.0018173791 0.0018561263 0.0012584555 -10.004849 0 1476900 -10.004849 -10.004849 -0.0022059489 -4.6793187e-05 -0.0052555802 -0.0013154733 -10.004849 0 1477000 -10.004849 -10.004849 0.00093788636 0.0024072938 0.00065949909 -0.00025313381 -10.004849 0 1477074 -10.004849 -10.004849 6.272268e-07 4.0980016e-06 -2.0401122e-05 1.8184801e-05 -10.004849 0 Loop time of 5.70286 on 1 procs for 724 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0045822458 -10.0048488421 -10.0048488421 Force two-norm initial, final = 0.0667503 2.30526e-07 Force max component initial, final = 0.0627392 5.34965e-08 Final line search alpha, max atom move = 0.5 2.67482e-08 Iterations, force evaluations = 724 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5164 | 5.5164 | 5.5164 | 0.0 | 96.73 Neigh | 0.017212 | 0.017212 | 0.017212 | 0.0 | 0.30 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.74 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.02 Other | | 0.1258 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 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 : 1477074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477074 -10.001239 -10.001239 7.1822013 -3.403983 4.3529538 20.597633 -10.001239 0 1477100 -10.001414 -10.001414 -2.3171365 -6.8007362 -0.01035078 -0.14032262 -10.001414 0 1477200 -10.001433 -10.001433 0.06917326 -0.69470153 0.28892154 0.61329977 -10.001433 0 1477300 -10.001434 -10.001434 -0.044621697 -0.052794503 -0.019096706 -0.061973881 -10.001434 0 1477400 -10.001434 -10.001434 -0.036164133 -0.050707884 -0.046844855 -0.010939659 -10.001434 0 1477500 -10.001434 -10.001434 -0.0077196844 -0.010241334 -0.0019323071 -0.010985412 -10.001434 0 1477600 -10.001434 -10.001434 -9.0704683e-05 -0.00018698757 -9.3261805e-05 8.1353238e-06 -10.001434 0 1477700 -10.001434 -10.001434 5.9097861e-07 4.6684551e-07 -8.1207391e-08 1.3872977e-06 -10.001434 0 1477727 -10.001434 -10.001434 -5.8683286e-07 -6.4436821e-07 -1.0205073e-06 -9.5623043e-08 -10.001434 0 Loop time of 5.10368 on 1 procs for 653 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 = -10.0012387149 -10.0014340087 -10.0014340087 Force two-norm initial, final = 0.0571435 3.56393e-09 Force max component initial, final = 0.0540147 2.67676e-09 Final line search alpha, max atom move = 1 2.67676e-09 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9395 | 4.9395 | 4.9395 | 0.0 | 96.78 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 0.26 Comm | 0.036913 | 0.036913 | 0.036913 | 0.0 | 0.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.02 Other | | 0.1133 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 1477727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477727 -9.9986425 -9.9986425 5.5440283 -2.6596689 3.2732293 16.018525 -9.9986425 0 1477800 -9.9987594 -9.9987594 -0.63721155 -0.98485529 -0.86813373 -0.058645638 -9.9987594 0 1477900 -9.9987622 -9.9987622 -0.053844729 -0.11751365 0.066227373 -0.11024791 -9.9987622 0 1478000 -9.9987623 -9.9987623 0.039066675 0.057964479 0.027386594 0.031848953 -9.9987623 0 1478100 -9.9987623 -9.9987623 -0.015118716 -0.067512357 -0.0094993216 0.031655531 -9.9987623 0 1478200 -9.9987623 -9.9987623 -0.00091285411 -0.0012395316 0.0005106414 -0.0020096722 -9.9987623 0 1478206 -9.9987623 -9.9987623 -0.0018842848 -0.0034867776 -0.0016206378 -0.00054543886 -9.9987623 0 Loop time of 3.73366 on 1 procs for 479 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99864254448 -9.9987623332 -9.9987623332 Force two-norm initial, final = 0.0443959 1.0369e-05 Force max component initial, final = 0.0420177 9.14836e-06 Final line search alpha, max atom move = 1 9.14836e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6069 | 3.6069 | 3.6069 | 0.0 | 96.61 Neigh | 0.015939 | 0.015939 | 0.015939 | 0.0 | 0.43 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 0.74 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.02 Other | | 0.08241 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 1478206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478206 -9.9968405 -9.9968405 3.7673374 -1.7680965 2.0630819 11.007027 -9.9968405 0 1478300 -9.9968978 -9.9968978 -0.01729923 0.06984876 -0.02971537 -0.092031082 -9.9968978 0 1478400 -9.9968983 -9.9968983 -0.010343388 -0.14287015 -0.068597085 0.18043707 -9.9968983 0 1478500 -9.9968985 -9.9968985 -0.07287252 -0.041407289 -0.099780615 -0.077429656 -9.9968985 0 1478600 -9.9968985 -9.9968985 0.0084341381 0.0093761434 -0.00086342614 0.016789697 -9.9968985 0 1478700 -9.9968985 -9.9968985 -0.0020931962 -0.0061012013 -0.0020068177 0.0018284304 -9.9968985 0 1478800 -9.9968985 -9.9968985 -0.00010239213 9.674098e-05 -0.00010509166 -0.0002988257 -9.9968985 0 1478900 -9.9968985 -9.9968985 1.1876644e-05 8.1776185e-06 3.9316865e-05 -1.1864552e-05 -9.9968985 0 1478920 -9.9968985 -9.9968985 -1.2343243e-08 -8.6392391e-06 9.2201183e-06 -6.1790888e-07 -9.9968985 0 Loop time of 5.4383 on 1 procs for 714 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9968405123 -9.99689854749 -9.99689854749 Force two-norm initial, final = 0.0304044 3.60123e-08 Force max component initial, final = 0.0288782 2.41933e-08 Final line search alpha, max atom move = 0.5 1.20966e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.268 | 5.268 | 5.268 | 0.0 | 96.87 Neigh | 0.0094616 | 0.0094616 | 0.0094616 | 0.0 | 0.17 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.74 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.02 Other | | 0.1197 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478920 -9.9958556 -9.9958556 1.9819762 -1.2174195 1.1316399 6.0317082 -9.9958556 0 1479000 -9.9958729 -9.9958729 -0.087700413 -0.079335706 -0.0043463711 -0.17941916 -9.9958729 0 1479100 -9.9958732 -9.9958732 0.00018288698 -0.00054288003 0.0025834853 -0.0014919443 -9.9958732 0 1479200 -9.9958732 -9.9958732 -0.0014530553 -0.0021726342 -0.00034205819 -0.0018444734 -9.9958732 0 1479273 -9.9958732 -9.9958732 -1.8321429e-05 -0.00010522239 6.2160894e-05 -1.1902787e-05 -9.9958732 0 Loop time of 2.74909 on 1 procs for 353 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 = -9.99585562554 -9.99587319655 -9.99587319655 Force two-norm initial, final = 0.0167717 4.32239e-07 Force max component initial, final = 0.0158272 2.7613e-07 Final line search alpha, max atom move = 0.5 1.38065e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6637 | 2.6637 | 2.6637 | 0.0 | 96.89 Neigh | 0.0043612 | 0.0043612 | 0.0043612 | 0.0 | 0.16 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 0.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.06038 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1479273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479273 -9.9956986 -9.9956986 0.39399879 -0.1567769 0.30423245 1.0345408 -9.9956986 0 1479300 -9.9956991 -9.9956991 0.0033512824 0.017981453 -0.00093411001 -0.0069934956 -9.9956991 0 1479400 -9.9956991 -9.9956991 0.00013232927 0.00077305515 -0.00021895026 -0.00015711706 -9.9956991 0 1479477 -9.9956991 -9.9956991 -0.00018988688 -0.00013011241 -0.00028022129 -0.00015932695 -9.9956991 0 Loop time of 1.56227 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99569855868 -9.99569912147 -9.99569912147 Force two-norm initial, final = 0.0029225 9.33285e-07 Force max component initial, final = 0.00271485 7.35368e-07 Final line search alpha, max atom move = 1 7.35368e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 0.73 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Other | | 0.03452 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 1479477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479477 -9.9963716 -9.9963716 -1.1254777 0.8243946 -0.58968954 -3.6111381 -9.9963716 0 1479500 -9.9963778 -9.9963778 -0.095541387 -0.1371792 -0.08923048 -0.060214477 -9.9963778 0 1479600 -9.9963786 -9.9963786 0.010654343 0.039395527 0.022720968 -0.030153466 -9.9963786 0 1479700 -9.9963786 -9.9963786 -0.0015398503 -0.014612295 -0.011046425 0.021039168 -9.9963786 0 1479800 -9.9963786 -9.9963786 -0.0001348527 0.0040508732 0.0039717789 -0.0084272102 -9.9963786 0 1479900 -9.9963786 -9.9963786 -0.0027898276 -0.0043613191 -0.004382248 0.00037408424 -9.9963786 0 1480000 -9.9963786 -9.9963786 0.00030684718 -0.00086464562 -0.00072219385 0.002507381 -9.9963786 0 1480100 -9.9963786 -9.9963786 0.0010454139 0.00082000014 0.00088085991 0.0014353817 -9.9963786 0 1480200 -9.9963786 -9.9963786 -0.00021536321 8.5513219e-05 -0.00055873149 -0.00017287137 -9.9963786 0 1480295 -9.9963786 -9.9963786 2.5390766e-05 4.2713759e-05 2.2761592e-05 1.0696946e-05 -9.9963786 0 Loop time of 6.359 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99637161527 -9.99637858294 -9.99637858294 Force two-norm initial, final = 0.0100717 2.40037e-07 Force max component initial, final = 0.00947653 1.12085e-07 Final line search alpha, max atom move = 1 1.12085e-07 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1706 | 6.1706 | 6.1706 | 0.0 | 97.04 Neigh | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.04 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 0.71 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.02 Other | | 0.1398 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1480295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480295 -9.9978673 -9.9978673 -3.0010169 1.3854255 -1.6752707 -8.7132055 -9.9978673 0 1480300 -9.9978907 -9.9978907 2.2108797 1.9691327 7.3902625 -2.7267563 -9.9978907 0 1480400 -9.9979045 -9.9979045 -0.0043985088 -0.0030634771 -0.026017452 0.015885403 -9.9979045 0 1480500 -9.9979046 -9.9979046 -0.00075408645 -0.015379142 -0.010947127 0.024064009 -9.9979046 0 1480600 -9.9979046 -9.9979046 -0.0085568131 -0.035681108 -0.0012648032 0.011275472 -9.9979046 0 1480700 -9.9979046 -9.9979046 0.00018896463 -0.0018210376 0.003576589 -0.0011886575 -9.9979046 0 1480800 -9.9979046 -9.9979046 -0.00018615338 -0.00036702964 -5.5844566e-05 -0.00013558593 -9.9979046 0 1480900 -9.9979046 -9.9979046 2.8000646e-06 3.0456594e-06 1.2442574e-07 5.2301087e-06 -9.9979046 0 1481000 -9.9979046 -9.9979046 3.9283897e-10 -5.249703e-08 -2.8187625e-08 8.1863171e-08 -9.9979046 0 1481100 -9.9979046 -9.9979046 5.9614161e-08 1.1208862e-08 2.4305077e-08 1.4332854e-07 -9.9979046 0 1481163 -9.9979046 -9.9979046 -3.1378386e-08 -3.4600352e-07 -2.3718467e-07 4.8905304e-07 -9.9979046 0 Loop time of 6.82347 on 1 procs for 868 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 = -9.9978673322 -9.99790463158 -9.99790463158 Force two-norm initial, final = 0.0240552 1.69669e-09 Force max component initial, final = 0.0228646 1.28335e-09 Final line search alpha, max atom move = 1 1.28335e-09 Iterations, force evaluations = 868 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6179 | 6.6179 | 6.6179 | 0.0 | 96.99 Neigh | 0.0057976 | 0.0057976 | 0.0057976 | 0.0 | 0.08 Comm | 0.048591 | 0.048591 | 0.048591 | 0.0 | 0.71 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.02 Other | | 0.1499 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481163 -10.000167 -10.000167 -4.4581898 2.1672812 -2.5310324 -13.010818 -10.000167 0 1481200 -10.00025 -10.00025 0.10797765 -0.012129561 0.33170888 0.0043536256 -10.00025 0 1481300 -10.000253 -10.000253 0.00082547076 0.030870048 0.042034103 -0.070427739 -10.000253 0 1481400 -10.000253 -10.000253 -0.0084524256 0.0005424035 -0.0054645652 -0.020435115 -10.000253 0 1481500 -10.000253 -10.000253 -0.0011530499 -0.0011250195 -0.00072912632 -0.0016050039 -10.000253 0 1481600 -10.000253 -10.000253 -4.5940063e-05 -0.00022229154 -7.0578905e-05 0.00015505025 -10.000253 0 1481700 -10.000253 -10.000253 1.8906556e-05 5.1571434e-06 8.9381491e-06 4.2624374e-05 -10.000253 0 1481800 -10.000253 -10.000253 -8.1433894e-06 -5.8597353e-06 -4.6111467e-06 -1.3959286e-05 -10.000253 0 1481879 -10.000253 -10.000253 7.27623e-08 1.2680055e-07 1.3043059e-07 -3.8944238e-08 -10.000253 0 Loop time of 5.5828 on 1 procs for 716 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0001665778 -10.0002533004 -10.0002533004 Force two-norm initial, final = 0.0359971 6.97166e-10 Force max component initial, final = 0.0341379 3.42169e-10 Final line search alpha, max atom move = 0.5 1.71084e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4068 | 5.4068 | 5.4068 | 0.0 | 96.85 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 0.22 Comm | 0.040348 | 0.040348 | 0.040348 | 0.0 | 0.72 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.02 Other | | 0.1226 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 1481879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481879 -10.003228 -10.003228 -5.8990701 2.7923622 -3.4570558 -17.032517 -10.003228 0 1481900 -10.003362 -10.003362 -0.27518862 -0.26846982 -0.26637293 -0.29072312 -10.003362 0 1482000 -10.003379 -10.003379 0.067967504 0.18361304 0.0062254015 0.014064067 -10.003379 0 1482100 -10.003379 -10.003379 -0.15382438 -0.051184706 -0.3874988 -0.022789625 -10.003379 0 1482200 -10.00338 -10.00338 -0.010159768 -0.082813474 -0.011826153 0.064160324 -10.00338 0 1482300 -10.00338 -10.00338 -0.019765169 -0.029155462 -0.022493915 -0.0076461286 -10.00338 0 1482400 -10.00338 -10.00338 -0.00030007008 -0.00014889644 6.7266876e-05 -0.00081858067 -10.00338 0 1482500 -10.00338 -10.00338 9.6859808e-05 3.3231148e-05 0.00017975206 7.759622e-05 -10.00338 0 1482509 -10.00338 -10.00338 -0.00053983473 -0.0007482779 -0.000357079 -0.00051414728 -10.00338 0 Loop time of 4.95984 on 1 procs for 630 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 = -10.0032280489 -10.0033795755 -10.0033795755 Force two-norm initial, final = 0.0471754 2.56324e-06 Force max component initial, final = 0.0446819 1.9624e-06 Final line search alpha, max atom move = 1 1.9624e-06 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7988 | 4.7988 | 4.7988 | 0.0 | 96.75 Neigh | 0.015521 | 0.015521 | 0.015521 | 0.0 | 0.31 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.1086 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482509 -10.006959 -10.006959 -6.9708287 3.6237849 -4.2827861 -20.253485 -10.006959 0 1482600 -10.007175 -10.007175 -0.34282451 0.066189284 -0.72595469 -0.36870812 -10.007175 0 1482700 -10.007178 -10.007178 -0.069454561 -0.11436326 -0.10300658 0.0090061615 -10.007178 0 1482800 -10.007178 -10.007178 -0.0038894575 -0.022776951 -0.0031751184 0.014283697 -10.007178 0 1482900 -10.007178 -10.007178 0.0032945406 0.0031191461 0.0017263388 0.005038137 -10.007178 0 1483000 -10.007178 -10.007178 -0.00037295024 -0.00054074356 3.4621363e-05 -0.00061272851 -10.007178 0 1483100 -10.007178 -10.007178 4.7170363e-07 5.7846505e-07 -3.6756354e-07 1.2042094e-06 -10.007178 0 1483200 -10.007178 -10.007178 -9.0605679e-09 -1.9419168e-10 6.6174669e-10 -2.7649259e-08 -10.007178 0 1483233 -10.007178 -10.007178 5.4298134e-12 6.2251611e-11 2.8096338e-10 -3.2692555e-10 -10.007178 0 Loop time of 5.67682 on 1 procs for 724 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0069588311 -10.0071783563 -10.0071783563 Force two-norm initial, final = 0.0563216 2.98244e-12 Force max component initial, final = 0.0531187 8.57456e-13 Final line search alpha, max atom move = 0.5 4.28728e-13 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4714 | 5.4714 | 5.4714 | 0.0 | 96.38 Neigh | 0.036805 | 0.036805 | 0.036805 | 0.0 | 0.65 Comm | 0.042707 | 0.042707 | 0.042707 | 0.0 | 0.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.1248 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1483233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483233 -10.011175 -10.011175 -7.7096738 4.2976963 -5.0746314 -22.352086 -10.011175 0 1483300 -10.011427 -10.011427 -0.24102669 0.50913812 -0.29979752 -0.93242066 -10.011427 0 1483400 -10.011441 -10.011441 -0.027392551 -0.10867963 0.42379084 -0.39728886 -10.011441 0 1483500 -10.011446 -10.011446 0.25339761 0.31917104 0.3154784 0.12554338 -10.011446 0 1483600 -10.011448 -10.011448 -0.070499154 -0.0998234 -0.077615347 -0.034058716 -10.011448 0 1483700 -10.011448 -10.011448 -0.011989375 -0.02391552 0.0077047842 -0.019757389 -10.011448 0 1483800 -10.011448 -10.011448 -0.0084132841 -0.0097278269 -0.020574246 0.0050622204 -10.011448 0 1483900 -10.011448 -10.011448 -8.5052374e-05 -0.00011567734 1.0098933e-05 -0.00014957872 -10.011448 0 1483944 -10.011448 -10.011448 8.6136892e-08 1.1545796e-05 -1.6472475e-05 5.185089e-06 -10.011448 0 Loop time of 5.57616 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0111753098 -10.0114484127 -10.0114484127 Force two-norm initial, final = 0.0624871 1.48229e-07 Force max component initial, final = 0.0586061 4.31796e-08 Final line search alpha, max atom move = 0.5 2.15898e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3887 | 5.3887 | 5.3887 | 0.0 | 96.64 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.41 Comm | 0.040929 | 0.040929 | 0.040929 | 0.0 | 0.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.02 Other | | 0.1229 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1483944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483944 -10.015542 -10.015542 -7.9000222 4.8800412 -5.8460912 -22.734017 -10.015542 0 1484000 -10.01582 -10.01582 0.28021823 0.090276841 0.73049762 0.019880227 -10.01582 0 1484100 -10.015827 -10.015827 0.001131341 -0.12816962 0.1255813 0.0059823462 -10.015827 0 1484200 -10.015827 -10.015827 0.13081972 0.14620316 0.19491689 0.051339105 -10.015827 0 1484300 -10.015828 -10.015828 -0.027315837 0.033290528 -0.0079107021 -0.10732734 -10.015828 0 1484400 -10.015828 -10.015828 -0.030860609 -0.042628974 -0.034369543 -0.015583311 -10.015828 0 1484500 -10.015828 -10.015828 -0.050750354 -0.042787973 -0.083686154 -0.025776935 -10.015828 0 1484600 -10.015828 -10.015828 -0.0026166817 -0.0036619515 -0.0026442402 -0.0015438534 -10.015828 0 1484700 -10.015828 -10.015828 -0.0028010181 -0.00076224012 -0.0060477807 -0.0015930335 -10.015828 0 1484800 -10.015828 -10.015828 -0.00045362799 -0.0012323747 -0.00015643372 2.7924472e-05 -10.015828 0 1484900 -10.015828 -10.015828 -3.3630424e-05 -9.0852249e-06 -7.0610458e-05 -2.119559e-05 -10.015828 0 1485000 -10.015828 -10.015828 -5.4697412e-09 -8.4019667e-08 2.3381568e-07 -1.6620524e-07 -10.015828 0 1485001 -10.015828 -10.015828 -5.4697412e-09 -8.4019667e-08 2.3381568e-07 -1.6620524e-07 -10.015828 0 Loop time of 8.26169 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0155415291 -10.0158280901 -10.0158280901 Force two-norm initial, final = 0.0642045 1.40049e-08 Force max component initial, final = 0.0595891 2.84428e-09 Final line search alpha, max atom move = 0.5 1.42214e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0044 | 8.0044 | 8.0044 | 0.0 | 96.89 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 0.17 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 0.72 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.02 Other | | 0.1818 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1485001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485001 -10.019494 -10.019494 -6.8956731 5.5719387 -6.2338025 -20.025155 -10.019494 0 1485100 -10.01972 -10.01972 0.13855419 -0.01791747 0.29141908 0.14216096 -10.01972 0 1485200 -10.019721 -10.019721 0.051185347 0.095385603 -0.010017186 0.068187623 -10.019721 0 1485300 -10.019721 -10.019721 0.049885318 -0.010478811 0.057648203 0.10248656 -10.019721 0 1485400 -10.019721 -10.019721 0.00095553389 0.00130466 0.002002539 -0.00044059724 -10.019721 0 1485500 -10.019721 -10.019721 -0.0034182504 -0.0026747891 -0.0033129059 -0.0042670563 -10.019721 0 1485600 -10.019721 -10.019721 3.6089171e-05 7.9105301e-05 -0.00011005011 0.00013921233 -10.019721 0 1485700 -10.019721 -10.019721 2.2139932e-06 4.0284517e-06 1.3243352e-05 -1.0629824e-05 -10.019721 0 1485712 -10.019721 -10.019721 -3.8974638e-08 1.1274437e-06 -2.4781842e-07 -9.9654915e-07 -10.019721 0 Loop time of 5.4782 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0194942067 -10.0197210731 -10.0197210731 Force two-norm initial, final = 0.0580639 1.17202e-08 Force max component initial, final = 0.0524724 2.95292e-09 Final line search alpha, max atom move = 0.5 1.47646e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3014 | 5.3014 | 5.3014 | 0.0 | 96.77 Neigh | 0.014072 | 0.014072 | 0.014072 | 0.0 | 0.26 Comm | 0.041383 | 0.041383 | 0.041383 | 0.0 | 0.76 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.1203 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 1485712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485712 -10.022198 -10.022198 -4.5816418 6.0142258 -6.2552581 -13.503893 -10.022198 0 1485800 -10.0223 -10.0223 -0.04751584 -1.1378613 0.12591889 0.86939491 -10.0223 0 1485900 -10.022303 -10.022303 0.04215603 -0.21961518 0.1751797 0.17090357 -10.022303 0 1486000 -10.022303 -10.022303 0.0034190961 -0.0081073851 -0.014776747 0.03314142 -10.022303 0 1486100 -10.022303 -10.022303 -0.0020639892 -0.002083162 0.0022716584 -0.0063804639 -10.022303 0 1486200 -10.022303 -10.022303 0.0059357516 0.0055694488 0.0075518217 0.0046859842 -10.022303 0 1486300 -10.022303 -10.022303 0.00033946973 0.00068513589 -0.00041427304 0.00074754635 -10.022303 0 1486400 -10.022303 -10.022303 -9.5601166e-05 -4.1598813e-06 -0.00030564951 2.3005894e-05 -10.022303 0 1486500 -10.022303 -10.022303 0.00018275838 0.00051654074 0.00033581374 -0.00030407934 -10.022303 0 1486600 -10.022303 -10.022303 7.3606973e-06 7.9945193e-06 6.9835439e-06 7.1040286e-06 -10.022303 0 1486700 -10.022303 -10.022303 6.2322057e-09 4.723256e-10 1.3686233e-09 1.6855668e-08 -10.022303 0 1486726 -10.022303 -10.022303 -1.3840405e-09 -4.2825987e-10 1.6120484e-09 -5.3359101e-09 -10.022303 0 Loop time of 7.82926 on 1 procs for 1014 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 = -10.0221982951 -10.0223033859 -10.0223033859 Force two-norm initial, final = 0.0428022 1.49787e-11 Force max component initial, final = 0.0353752 1.39789e-11 Final line search alpha, max atom move = 1 1.39789e-11 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5894 | 7.5894 | 7.5894 | 0.0 | 96.94 Neigh | 0.0084918 | 0.0084918 | 0.0084918 | 0.0 | 0.11 Comm | 0.056799 | 0.056799 | 0.056799 | 0.0 | 0.73 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.02 Other | | 0.1731 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1486726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486726 -10.022721 -10.022721 -0.71567796 6.0682785 -5.7050136 -2.5102988 -10.022721 0 1486800 -10.022727 -10.022727 0.027794474 -0.04132982 0.074399551 0.050313691 -10.022727 0 1486900 -10.022727 -10.022727 -0.0060569317 -0.015661061 0.016121344 -0.018631078 -10.022727 0 1487000 -10.022727 -10.022727 -0.00081615087 -0.0033642506 0.0019757963 -0.0010599984 -10.022727 0 1487100 -10.022727 -10.022727 -0.0045416137 -0.0048214551 -0.0015169687 -0.0072864175 -10.022727 0 1487200 -10.022727 -10.022727 -0.00043774726 -7.2072894e-05 -0.00079100755 -0.00045016134 -10.022727 0 1487300 -10.022727 -10.022727 -9.5534027e-05 -0.00011698331 -7.4553577e-05 -9.5065193e-05 -10.022727 0 1487400 -10.022727 -10.022727 -5.3638082e-05 -0.00013300228 2.6164145e-05 -5.4076113e-05 -10.022727 0 1487440 -10.022727 -10.022727 2.2059705e-05 2.1097421e-05 2.1685855e-05 2.339584e-05 -10.022727 0 Loop time of 5.55132 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0227211799 -10.022727046 -10.022727046 Force two-norm initial, final = 0.0228334 1.03812e-07 Force max component initial, final = 0.0158939 6.12789e-08 Final line search alpha, max atom move = 1 6.12789e-08 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3897 | 5.3897 | 5.3897 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039271 | 0.039271 | 0.039271 | 0.0 | 0.71 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.1213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1487440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487440 -10.020428 -10.020428 4.4821834 5.8546417 -4.4712022 12.063111 -10.020428 0 1487500 -10.020501 -10.020501 0.10284303 -0.76628761 0.40456905 0.67024765 -10.020501 0 1487600 -10.020503 -10.020503 0.00013868577 0.037948057 -0.0026377579 -0.034894242 -10.020503 0 1487700 -10.020503 -10.020503 -0.043765827 -0.096275099 -0.058733301 0.023710918 -10.020503 0 1487800 -10.020503 -10.020503 -0.017499203 -0.019355096 -0.015585006 -0.017557506 -10.020503 0 1487900 -10.020503 -10.020503 0.0017549337 0.0050693025 0.0039777254 -0.0037822268 -10.020503 0 1488000 -10.020503 -10.020503 -0.0023237593 -0.0019894968 -0.0029626891 -0.002019092 -10.020503 0 1488004 -10.020503 -10.020503 -0.00081329459 -0.00033629914 -0.0010658017 -0.001037783 -10.020503 0 Loop time of 4.39943 on 1 procs for 564 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 = -10.0204284861 -10.0205027289 -10.0205027289 Force two-norm initial, final = 0.0376957 4.15133e-06 Force max component initial, final = 0.0315946 2.79219e-06 Final line search alpha, max atom move = 1 2.79219e-06 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2624 | 4.2624 | 4.2624 | 0.0 | 96.88 Neigh | 0.0081887 | 0.0081887 | 0.0081887 | 0.0 | 0.19 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 0.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.02 Other | | 0.09641 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48577 ave 48577 max 48577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48577 Ave neighs/atom = 418.767 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 : 1488004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488004 -10.015495 -10.015495 9.6041573 4.7543276 -2.9175083 26.975653 -10.015495 0 1488100 -10.015836 -10.015836 0.39168811 0.35718306 0.48685837 0.3310229 -10.015836 0 1488200 -10.01584 -10.01584 0.00094233259 -0.017939277 -0.059907552 0.080673827 -10.01584 0 1488300 -10.01584 -10.01584 -0.0061939952 -0.0022226374 -0.0033275309 -0.013031817 -10.01584 0 1488400 -10.01584 -10.01584 0.0045041102 0.01079749 0.00027489181 0.0024399485 -10.01584 0 1488500 -10.01584 -10.01584 0.010211638 0.010248728 -0.0014805796 0.021866766 -10.01584 0 1488600 -10.01584 -10.01584 0.003736235 0.0012276549 0.0059376949 0.0040433551 -10.01584 0 1488700 -10.01584 -10.01584 0.0020629753 0.0026741502 0.0020623455 0.0014524304 -10.01584 0 1488800 -10.01584 -10.01584 -3.8006877e-05 2.289643e-05 -5.8460593e-05 -7.8456466e-05 -10.01584 0 1488900 -10.01584 -10.01584 -0.00010866112 -0.0001617696 -6.9512264e-05 -9.4701492e-05 -10.01584 0 1489000 -10.01584 -10.01584 -2.8848863e-08 3.8170061e-08 -1.0798144e-07 -1.6735207e-08 -10.01584 0 1489070 -10.01584 -10.01584 2.7703066e-10 -7.7335904e-10 1.3021872e-09 3.0226379e-10 -10.01584 0 Loop time of 8.11471 on 1 procs for 1066 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 = -10.015495247 -10.0158400663 -10.0158400663 Force two-norm initial, final = 0.0738692 1.44006e-11 Force max component initial, final = 0.0706629 3.41237e-12 Final line search alpha, max atom move = 0.5 1.70619e-12 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.857 | 7.857 | 7.857 | 0.0 | 96.82 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.23 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 0.72 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.02 Other | | 0.1791 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 17 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 : 1489070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489070 -10.008845 -10.008845 13.209905 3.0444862 -1.4912767 38.076507 -10.008845 0 1489100 -10.009447 -10.009447 -1.471577 -4.4421485 0.046975612 -0.019558169 -10.009447 0 1489200 -10.009507 -10.009507 0.021543138 0.82682881 -0.70468519 -0.057514207 -10.009507 0 1489300 -10.009507 -10.009507 0.078943002 0.10343172 0.072538977 0.060858307 -10.009507 0 1489400 -10.009507 -10.009507 8.2818062e-05 0.00019306197 0.0001264308 -7.1038583e-05 -10.009507 0 1489500 -10.009507 -10.009507 -0.00014043492 6.8727487e-05 -0.00012367755 -0.00036635469 -10.009507 0 1489600 -10.009507 -10.009507 -8.6523752e-05 3.7330158e-05 -0.0001255196 -0.00017138181 -10.009507 0 1489700 -10.009507 -10.009507 -5.9588488e-06 4.0588287e-06 -1.523777e-05 -6.6976051e-06 -10.009507 0 1489800 -10.009507 -10.009507 -1.5292664e-06 -7.6536916e-06 3.1356894e-06 -6.9796938e-08 -10.009507 0 1489900 -10.009507 -10.009507 -1.4281831e-08 2.1942387e-08 -4.7465246e-08 -1.7322633e-08 -10.009507 0 1490000 -10.009507 -10.009507 -1.8367716e-09 -1.5724831e-08 -6.6345163e-10 1.0877968e-08 -10.009507 0 1490030 -10.009507 -10.009507 -8.5233213e-11 -8.9802638e-11 -1.6590302e-10 6.0193471e-15 -10.009507 0 Loop time of 7.43111 on 1 procs for 960 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 = -10.0088452515 -10.0095070031 -10.0095070031 Force two-norm initial, final = 0.102631 7.12675e-13 Force max component initial, final = 0.0997736 4.34917e-13 Final line search alpha, max atom move = 1 4.34917e-13 Iterations, force evaluations = 960 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1835 | 7.1835 | 7.1835 | 0.0 | 96.67 Neigh | 0.027817 | 0.027817 | 0.027817 | 0.0 | 0.37 Comm | 0.055952 | 0.055952 | 0.055952 | 0.0 | 0.75 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.02 Other | | 0.1624 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 1490030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490030 -10.001562 -10.001562 15.212899 1.4649166 -0.36596659 44.539746 -10.001562 0 1490100 -10.002418 -10.002418 -0.32876238 -0.34232243 -0.19932622 -0.44463849 -10.002418 0 1490200 -10.002428 -10.002428 -0.052959699 0.016497659 -0.26355038 0.088173626 -10.002428 0 1490300 -10.002428 -10.002428 -0.063100279 -0.076610395 -0.060195378 -0.052495062 -10.002428 0 1490400 -10.002428 -10.002428 0.0064691999 0.0097954521 0.0037263855 0.0058857622 -10.002428 0 1490500 -10.002428 -10.002428 0.00020208833 0.00061646357 0.0014618529 -0.0014720515 -10.002428 0 1490600 -10.002428 -10.002428 -0.002035726 -0.0030527944 0.00046979169 -0.0035241754 -10.002428 0 1490700 -10.002428 -10.002428 -0.00012310073 -9.7652019e-05 -0.00028869577 1.70456e-05 -10.002428 0 1490730 -10.002428 -10.002428 -2.622592e-05 -4.4588141e-05 -2.5489527e-05 -8.6000925e-06 -10.002428 0 Loop time of 5.41307 on 1 procs for 700 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 = -10.0015618769 -10.002427752 -10.002427752 Force two-norm initial, final = 0.119628 1.45229e-07 Force max component initial, final = 0.116762 1.16964e-07 Final line search alpha, max atom move = 1 1.16964e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2189 | 5.2189 | 5.2189 | 0.0 | 96.41 Neigh | 0.035199 | 0.035199 | 0.035199 | 0.0 | 0.65 Comm | 0.040246 | 0.040246 | 0.040246 | 0.0 | 0.74 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.02 Other | | 0.1177 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490730 -9.9944296 -9.9944296 15.211687 -0.36266358 0.12961349 45.868111 -9.9944296 0 1490800 -9.9952931 -9.9952931 0.30992261 0.27745002 0.25567767 0.39664015 -9.9952931 0 1490900 -9.9953304 -9.9953304 -0.0080215846 -0.022800477 0.0064577523 -0.0077220294 -9.9953304 0 1491000 -9.9953306 -9.9953306 0.085736511 0.12794659 0.028634041 0.10062891 -9.9953306 0 1491100 -9.9953306 -9.9953306 -0.034945746 -0.031219418 -0.026376663 -0.047241156 -9.9953306 0 1491200 -9.9953306 -9.9953306 -0.0029170516 -0.0025633203 -0.0030613009 -0.0031265335 -9.9953306 0 1491300 -9.9953306 -9.9953306 -0.010140941 -0.010330785 -0.0091382681 -0.010953768 -9.9953306 0 1491400 -9.9953306 -9.9953306 -0.0011267039 -0.00098690644 -0.0010080232 -0.0013851821 -9.9953306 0 1491500 -9.9953306 -9.9953306 0.00017556843 0.00054293857 0.00041156025 -0.00042779353 -9.9953306 0 1491600 -9.9953306 -9.9953306 3.1317879e-06 0.00013343841 6.183535e-05 -0.00018587839 -9.9953306 0 1491676 -9.9953306 -9.9953306 9.627842e-05 0.00011956923 9.7638101e-05 7.162793e-05 -9.9953306 0 Loop time of 7.4533 on 1 procs for 946 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 = -9.99442964226 -9.99533061035 -9.99533061035 Force two-norm initial, final = 0.123134 4.48625e-07 Force max component initial, final = 0.120307 3.13828e-07 Final line search alpha, max atom move = 1 3.13828e-07 Iterations, force evaluations = 946 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1947 | 7.1947 | 7.1947 | 0.0 | 96.53 Neigh | 0.038412 | 0.038412 | 0.038412 | 0.0 | 0.52 Comm | 0.055228 | 0.055228 | 0.055228 | 0.0 | 0.74 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.02 Other | | 0.1631 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1491676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491676 -9.9878715 -9.9878715 14.421923 -1.4855369 0.54388894 44.207418 -9.9878715 0 1491700 -9.9885934 -9.9885934 0.41180354 -2.0144667 0.54600088 2.7038765 -9.9885934 0 1491800 -9.988686 -9.988686 -0.12137885 0.092135602 -0.36340779 -0.092864348 -9.988686 0 1491900 -9.9886875 -9.9886875 0.019287901 0.048657198 -0.086690936 0.09589744 -9.9886875 0 1492000 -9.988688 -9.988688 0.18124192 0.2026173 0.057033631 0.28407482 -9.988688 0 1492100 -9.9886883 -9.9886883 0.068958728 0.060653949 0.057486377 0.088735857 -9.9886883 0 1492200 -9.9886883 -9.9886883 0.006284612 0.0082652559 0.0080912739 0.0024973063 -9.9886883 0 1492300 -9.9886883 -9.9886883 0.0016583385 0.0033826121 0.0031321629 -0.0015397596 -9.9886883 0 1492400 -9.9886883 -9.9886883 -0.00022567369 -0.0015911489 0.00033999702 0.00057413078 -9.9886883 0 1492500 -9.9886883 -9.9886883 0.00082062763 -0.00068575174 0.0023665348 0.0007810998 -9.9886883 0 1492600 -9.9886883 -9.9886883 0.00064459482 0.0011478389 0.00022648625 0.00055945932 -9.9886883 0 1492700 -9.9886883 -9.9886883 6.2187106e-06 7.1243217e-07 1.1862449e-05 6.081251e-06 -9.9886883 0 1492800 -9.9886883 -9.9886883 -3.1311823e-07 2.7089096e-07 2.8687847e-07 -1.4971241e-06 -9.9886883 0 1492804 -9.9886883 -9.9886883 -4.8676494e-07 3.7373299e-07 3.266677e-07 -2.1606955e-06 -9.9886883 0 Loop time of 8.66581 on 1 procs for 1128 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 = -9.98787147326 -9.98868833665 -9.98868833665 Force two-norm initial, final = 0.118708 5.8817e-09 Force max component initial, final = 0.116016 5.67015e-09 Final line search alpha, max atom move = 1 5.67015e-09 Iterations, force evaluations = 1128 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3924 | 8.3924 | 8.3924 | 0.0 | 96.85 Neigh | 0.019137 | 0.019137 | 0.019137 | 0.0 | 0.22 Comm | 0.062693 | 0.062693 | 0.062693 | 0.0 | 0.72 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.1899 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1492804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492804 -9.982073 -9.982073 13.246751 -1.5455917 0.87487564 40.410969 -9.982073 0 1492900 -9.9827455 -9.9827455 -0.2655694 -0.11450064 -0.5279818 -0.15422576 -9.9827455 0 1493000 -9.9827502 -9.9827502 -0.26486377 -0.18176985 -0.48891567 -0.12390579 -9.9827502 0 1493100 -9.9827512 -9.9827512 -0.09713391 0.13263977 -0.239435 -0.1846065 -9.9827512 0 1493200 -9.9827522 -9.9827522 0.041438014 -0.0079968553 0.051681059 0.080629839 -9.9827522 0 1493300 -9.9827523 -9.9827523 0.022372546 0.054827802 -0.026060557 0.038350392 -9.9827523 0 1493400 -9.9827523 -9.9827523 0.043710081 0.065027708 0.0093357906 0.056766745 -9.9827523 0 1493500 -9.9827523 -9.9827523 0.0047444767 0.005315504 0.0037331916 0.0051847344 -9.9827523 0 1493600 -9.9827524 -9.9827524 0.00048561926 -0.0067709174 0.0058020414 0.0024257338 -9.9827524 0 1493700 -9.9827524 -9.9827524 -0.0020574942 -0.0021160463 0.0016016524 -0.0056580886 -9.9827524 0 1493800 -9.9827524 -9.9827524 0.00035645955 0.0011117201 -0.0008218294 0.00077948791 -9.9827524 0 1493900 -9.9827524 -9.9827524 -0.00041201192 -0.00056474601 -0.0007004974 2.9207656e-05 -9.9827524 0 1494000 -9.9827524 -9.9827524 2.614273e-05 0.0002573233 -5.2994967e-05 -0.00012590015 -9.9827524 0 1494100 -9.9827524 -9.9827524 2.3995644e-05 0.00010846566 -9.421378e-05 5.7735048e-05 -9.9827524 0 1494193 -9.9827524 -9.9827524 9.5386776e-07 -4.6819591e-05 0.00016665139 -0.0001169702 -9.9827524 0 Loop time of 10.733 on 1 procs for 1389 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 = -9.98207296912 -9.98275235872 -9.98275235872 Force two-norm initial, final = 0.108533 5.53904e-07 Force max component initial, final = 0.106109 4.37785e-07 Final line search alpha, max atom move = 1 4.37785e-07 Iterations, force evaluations = 1389 2775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 96.72 Neigh | 0.034495 | 0.034495 | 0.034495 | 0.0 | 0.32 Comm | 0.078376 | 0.078376 | 0.078376 | 0.0 | 0.73 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.02 Other | | 0.2367 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494193 -9.9770945 -9.9770945 11.307005 -2.1398868 0.79606055 35.264841 -9.9770945 0 1494200 -9.9774442 -9.9774442 0.7252148 -0.68322133 -0.26999443 3.1288602 -9.9774442 0 1494300 -9.9776136 -9.9776136 0.49727498 0.62979056 -0.10386113 0.96589552 -9.9776136 0 1494400 -9.9776159 -9.9776159 0.15242236 -0.12220031 0.3443494 0.23511799 -9.9776159 0 1494500 -9.9776161 -9.9776161 0.073444201 0.19090918 0.03011717 -0.00069374559 -9.9776161 0 1494600 -9.9776162 -9.9776162 0.0049739292 -0.0047433818 -0.0010704347 0.020735604 -9.9776162 0 1494700 -9.9776162 -9.9776162 0.00018395347 -8.0023324e-05 0.00038089101 0.00025099272 -9.9776162 0 1494800 -9.9776162 -9.9776162 3.969492e-05 -2.618192e-05 5.9122652e-05 8.6144027e-05 -9.9776162 0 1494899 -9.9776162 -9.9776162 3.967977e-10 -1.9180288e-10 -5.251739e-09 6.6339349e-09 -9.9776162 0 Loop time of 5.43862 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97709453692 -9.9776161783 -9.9776161783 Force two-norm initial, final = 0.0948259 3.87553e-10 Force max component initial, final = 0.0926442 8.23904e-11 Final line search alpha, max atom move = 0.5 4.11952e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2522 | 5.2522 | 5.2522 | 0.0 | 96.57 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.47 Comm | 0.04047 | 0.04047 | 0.04047 | 0.0 | 0.74 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.1194 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1494899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494899 -9.9729264 -9.9729264 9.3852088 -2.2937826 0.63180511 29.817604 -9.9729264 0 1494900 -9.9729464 -9.9729464 -5.7908854 -7.3541781 -6.4091905 -3.6092874 -9.9729464 0 1495000 -9.9733009 -9.9733009 -0.0027706944 0.01989828 -0.13243866 0.10422829 -9.9733009 0 1495100 -9.9733021 -9.9733021 0.19023449 0.17439196 0.27569134 0.12062016 -9.9733021 0 1495200 -9.9733024 -9.9733024 0.072169087 0.045111303 0.10334211 0.068053853 -9.9733024 0 1495300 -9.9733026 -9.9733026 0.10730017 0.11170899 0.14006857 0.070122947 -9.9733026 0 1495400 -9.9733026 -9.9733026 0.00049308256 -0.0010882172 0.0013496677 0.0012177972 -9.9733026 0 1495500 -9.9733026 -9.9733026 0.00069790367 0.00089569162 0.00036289162 0.00083512776 -9.9733026 0 1495600 -9.9733026 -9.9733026 4.2363307e-06 2.1350842e-05 -5.2727796e-06 -3.3690709e-06 -9.9733026 0 1495700 -9.9733026 -9.9733026 -2.082616e-06 -3.4411931e-06 -5.1380715e-06 2.3314166e-06 -9.9733026 0 1495800 -9.9733026 -9.9733026 -3.4997287e-07 -9.3966482e-07 -6.6989701e-07 5.5964321e-07 -9.9733026 0 1495900 -9.9733026 -9.9733026 -1.6594546e-07 -7.9885315e-07 -7.7519746e-07 1.0762142e-06 -9.9733026 0 1495963 -9.9733026 -9.9733026 -1.3720321e-07 -1.1513497e-07 4.4472358e-08 -3.40947e-07 -9.9733026 0 Loop time of 8.14768 on 1 procs for 1064 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 = -9.97292637442 -9.97330258137 -9.97330258137 Force two-norm initial, final = 0.0802634 1.11534e-09 Force max component initial, final = 0.0783694 8.96105e-10 Final line search alpha, max atom move = 0.5 4.48052e-10 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8905 | 7.8905 | 7.8905 | 0.0 | 96.84 Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.18 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.73 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.02 Other | | 0.181 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1495963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495963 -9.9695511 -9.9695511 7.6036271 -2.0910686 0.59424721 24.307703 -9.9695511 0 1496000 -9.9697901 -9.9697901 -0.87641129 1.0170438 -1.2937779 -2.3524998 -9.9697901 0 1496100 -9.9698037 -9.9698037 0.046635636 0.035323102 0.084594492 0.019989315 -9.9698037 0 1496200 -9.9698037 -9.9698037 -0.02271038 -0.041387384 -0.019673977 -0.0070697783 -9.9698037 0 1496300 -9.9698037 -9.9698037 -0.00052773129 -0.0032253785 0.001467387 0.00017479765 -9.9698037 0 1496397 -9.9698037 -9.9698037 -0.00035357047 0.001074363 -0.0019127173 -0.00022235716 -9.9698037 0 Loop time of 3.36897 on 1 procs for 434 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 = -9.96955106649 -9.96980374629 -9.96980374629 Force two-norm initial, final = 0.0654832 5.92545e-06 Force max component initial, final = 0.063913 5.03064e-06 Final line search alpha, max atom move = 1 5.03064e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2593 | 3.2593 | 3.2593 | 0.0 | 96.75 Neigh | 0.010558 | 0.010558 | 0.010558 | 0.0 | 0.31 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 0.73 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.02 Other | | 0.07371 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1496397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496397 -9.9669362 -9.9669362 5.8825223 -1.6307398 0.41426294 18.864044 -9.9669362 0 1496400 -9.9669482 -9.9669482 4.2943244 2.2554612 1.7394198 8.8880921 -9.9669482 0 1496500 -9.9670898 -9.9670898 0.1067328 -0.27520832 0.26516974 0.33023699 -9.9670898 0 1496600 -9.9670902 -9.9670902 -0.076439068 -0.082390897 -0.070988407 -0.0759379 -9.9670902 0 1496700 -9.9670903 -9.9670903 -0.018814219 -0.024427515 -0.015840771 -0.016174372 -9.9670903 0 1496800 -9.9670904 -9.9670904 -0.020644516 -0.038099597 -0.0081256749 -0.015708277 -9.9670904 0 1496900 -9.9670904 -9.9670904 -7.436471e-05 -0.00011252644 -9.7568706e-05 -1.2998979e-05 -9.9670904 0 1497000 -9.9670904 -9.9670904 -3.7051009e-08 1.0807401e-08 -7.6885221e-08 -4.5075208e-08 -9.9670904 0 1497100 -9.9670904 -9.9670904 -3.1909685e-09 4.7907689e-09 -3.4862498e-09 -1.0877425e-08 -9.9670904 0 1497126 -9.9670904 -9.9670904 -1.9852979e-08 -3.517374e-08 -1.1161611e-08 -1.3223587e-08 -9.9670904 0 Loop time of 5.63037 on 1 procs for 729 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 = -9.96693621158 -9.9670903895 -9.9670903895 Force two-norm initial, final = 0.0508183 1.03229e-10 Force max component initial, final = 0.049616 9.25398e-11 Final line search alpha, max atom move = 1 9.25398e-11 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4479 | 5.4479 | 5.4479 | 0.0 | 96.76 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 0.29 Comm | 0.041326 | 0.041326 | 0.041326 | 0.0 | 0.73 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.1238 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1497126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497126 -9.9650553 -9.9650553 4.1356706 -1.4971564 0.46347165 13.440697 -9.9650553 0 1497200 -9.9651306 -9.9651306 -0.22101247 -0.046342208 -0.54381637 -0.072878838 -9.9651306 0 1497300 -9.9651338 -9.9651338 0.067938625 -0.16930952 0.29507728 0.078048119 -9.9651338 0 1497400 -9.9651347 -9.9651347 -0.048129729 -0.10986966 -0.14196753 0.10744801 -9.9651347 0 1497500 -9.9651356 -9.9651356 0.14849989 0.17209815 0.21243629 0.060965226 -9.9651356 0 1497600 -9.9651356 -9.9651356 -0.0089563027 -0.0016969784 -0.0085609464 -0.016610983 -9.9651356 0 1497700 -9.9651356 -9.9651356 0.00018614992 -0.00070784327 -0.00025114411 0.0015174371 -9.9651356 0 1497800 -9.9651356 -9.9651356 4.1909544e-05 5.8981862e-05 7.0257019e-05 -3.5102505e-06 -9.9651356 0 1497840 -9.9651356 -9.9651356 -1.7079032e-05 -1.845031e-05 -1.4939136e-05 -1.784765e-05 -9.9651356 0 Loop time of 5.54555 on 1 procs for 714 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 = -9.96505527268 -9.96513562944 -9.96513562944 Force two-norm initial, final = 0.0363172 7.92337e-08 Force max component initial, final = 0.0353608 4.85506e-08 Final line search alpha, max atom move = 1 4.85506e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3728 | 5.3728 | 5.3728 | 0.0 | 96.88 Neigh | 0.0088739 | 0.0088739 | 0.0088739 | 0.0 | 0.16 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 0.72 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.02 Other | | 0.123 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 1497840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497840 -9.9638872 -9.9638872 2.7800536 -0.58113035 0.2910741 8.6302171 -9.9638872 0 1497900 -9.9639186 -9.9639186 -0.08775137 -0.0074902499 -0.060294933 -0.19546893 -9.9639186 0 1498000 -9.9639195 -9.9639195 -0.025167318 -0.029717227 -0.016436667 -0.02934806 -9.9639195 0 1498100 -9.9639195 -9.9639195 -0.0053018254 0.023529175 -0.046290736 0.0068560853 -9.9639195 0 1498200 -9.9639195 -9.9639195 0.0010775341 -0.0014598504 -0.00060760736 0.0053000601 -9.9639195 0 1498300 -9.9639195 -9.9639195 -0.0081383037 -0.012431132 -0.011958728 -2.5050821e-05 -9.9639195 0 1498400 -9.9639195 -9.9639195 -8.712418e-06 1.8780988e-05 2.9775865e-05 -7.4694107e-05 -9.9639195 0 1498500 -9.9639195 -9.9639195 1.0312797e-05 1.223639e-05 1.2153235e-05 6.5487651e-06 -9.9639195 0 1498546 -9.9639195 -9.9639195 7.124032e-10 -6.4795367e-08 5.7464861e-08 9.4677152e-09 -9.9639195 0 Loop time of 5.48954 on 1 procs for 706 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 = -9.96388718362 -9.96391954365 -9.96391954365 Force two-norm initial, final = 0.0232069 1.42268e-09 Force max component initial, final = 0.0227093 2.75956e-10 Final line search alpha, max atom move = 0.5 1.37978e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3208 | 5.3208 | 5.3208 | 0.0 | 96.93 Neigh | 0.0063117 | 0.0063117 | 0.0063117 | 0.0 | 0.11 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.72 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.02 Other | | 0.1219 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1498546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498546 -9.9634154 -9.9634154 1.1324107 -0.1938419 0.093914712 3.4971593 -9.9634154 0 1498600 -9.9634209 -9.9634209 -0.041610282 0.16824826 -0.035024151 -0.25805496 -9.9634209 0 1498700 -9.9634209 -9.9634209 0.0050910367 0.013696419 0.0070250238 -0.0054483327 -9.9634209 0 1498800 -9.9634209 -9.9634209 8.8607145e-05 9.2105617e-05 -5.2715826e-05 0.00022643165 -9.9634209 0 1498900 -9.9634209 -9.9634209 -8.4427848e-08 1.4501936e-06 -7.1779402e-07 -9.8568308e-07 -9.9634209 0 Loop time of 2.7582 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9634154227 -9.9634209131 -9.9634209131 Force two-norm initial, final = 0.00939928 8.15158e-09 Force max component initial, final = 0.00920348 3.81668e-09 Final line search alpha, max atom move = 0.5 1.90834e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6732 | 2.6732 | 2.6732 | 0.0 | 96.92 Neigh | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 0.14 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 0.72 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.02 Other | | 0.06081 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1498900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498900 -9.9636283 -9.9636283 -0.49493269 0.048874519 -0.054424561 -1.479248 -9.9636283 0 1499000 -9.9636292 -9.9636292 0.045820642 0.020372319 0.034848062 0.082241543 -9.9636292 0 1499100 -9.9636292 -9.9636292 0.049309084 0.04610383 0.042516283 0.05930714 -9.9636292 0 1499200 -9.9636292 -9.9636292 0.013863675 0.016783498 0.014208589 0.010598937 -9.9636292 0 1499300 -9.9636292 -9.9636292 -0.00019841428 -0.0050948308 0.0056523177 -0.0011527297 -9.9636292 0 1499400 -9.9636292 -9.9636292 0.0018981978 0.0016821761 0.0033588634 0.00065355385 -9.9636292 0 1499486 -9.9636292 -9.9636292 0.00025198567 -6.1613148e-06 0.000538874 0.00022324433 -9.9636292 0 Loop time of 4.58651 on 1 procs for 586 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96362828255 -9.9636292086 -9.9636292086 Force two-norm initial, final = 0.00396615 1.55124e-06 Force max component initial, final = 0.00389315 1.4182e-06 Final line search alpha, max atom move = 1 1.4182e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4527 | 4.4527 | 4.4527 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 0.70 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.02 Other | | 0.1008 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1499486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499486 -9.9645336 -9.9645336 -1.8637979 0.61510418 -0.10772822 -6.0987697 -9.9645336 0 1499500 -9.9645476 -9.9645476 -0.51111714 -0.67159119 -0.26116222 -0.60059802 -9.9645476 0 1499600 -9.964551 -9.964551 0.021771996 0.02385047 0.03260675 0.0088587674 -9.964551 0 1499700 -9.964551 -9.964551 -0.004289053 -0.0055097078 -0.0094648849 0.0021074335 -9.964551 0 1499800 -9.964551 -9.964551 0.0096592639 0.018845385 0.01008374 4.8665688e-05 -9.964551 0 1499900 -9.964551 -9.964551 -0.00046518012 -8.5124275e-05 -0.00016235737 -0.0011480587 -9.964551 0 1499919 -9.964551 -9.964551 9.8203313e-05 0.00024170853 -2.72661e-05 8.0167508e-05 -9.964551 0 Loop time of 3.26503 on 1 procs for 433 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96453355646 -9.96455097158 -9.96455097158 Force two-norm initial, final = 0.0164469 7.09023e-07 Force max component initial, final = 0.0160506 6.36062e-07 Final line search alpha, max atom move = 1 6.36062e-07 Iterations, force evaluations = 433 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1661 | 3.1661 | 3.1661 | 0.0 | 96.97 Neigh | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.07 Comm | 0.023462 | 0.023462 | 0.023462 | 0.0 | 0.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.02 Other | | 0.07255 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1499919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499919 -9.9661393 -9.9661393 -3.3352962 0.97024371 -0.27816447 -10.697968 -9.9661393 0 1500000 -9.9661933 -9.9661933 -0.063119627 -0.51819499 -0.0059233122 0.33475942 -9.9661933 0 1500100 -9.9661942 -9.9661942 0.002206185 -0.001453952 -0.015287328 0.023359835 -9.9661942 0 1500200 -9.9661942 -9.9661942 0.0042275776 -0.033333533 -0.0069160527 0.052932319 -9.9661942 0 1500300 -9.9661942 -9.9661942 -0.00057568858 -0.0014749918 0.00027400352 -0.00052607749 -9.9661942 0 1500400 -9.9661942 -9.9661942 -0.00022470731 -0.00035383462 -0.00015046487 -0.00016982243 -9.9661942 0 1500500 -9.9661942 -9.9661942 -4.0409395e-07 -1.1564922e-06 -5.5612784e-07 5.0033815e-07 -9.9661942 0 1500600 -9.9661942 -9.9661942 -1.8576747e-08 -1.4101916e-07 2.8935688e-08 5.6353231e-08 -9.9661942 0 1500604 -9.9661942 -9.9661942 -1.5057151e-08 -6.0393042e-08 9.729315e-10 1.4248656e-08 -9.9661942 0 Loop time of 5.3848 on 1 procs for 685 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 = -9.96613931531 -9.96619417379 -9.96619417379 Force two-norm initial, final = 0.0288315 1.65153e-10 Force max component initial, final = 0.0281522 1.58899e-10 Final line search alpha, max atom move = 1 1.58899e-10 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2184 | 5.2184 | 5.2184 | 0.0 | 96.91 Neigh | 0.0073421 | 0.0073421 | 0.0073421 | 0.0 | 0.14 Comm | 0.03909 | 0.03909 | 0.03909 | 0.0 | 0.73 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.1189 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1500604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500604 -9.9684643 -9.9684643 -4.759073 1.3193951 -0.38953518 -15.207079 -9.9684643 0 1500700 -9.9685701 -9.9685701 -0.4490365 -0.4541879 -0.77915382 -0.11376779 -9.9685701 0 1500800 -9.9685744 -9.9685744 -0.10118161 -0.28809542 0.18761105 -0.20306046 -9.9685744 0 1500900 -9.9685761 -9.9685761 -0.11203807 0.097632477 -0.37573379 -0.0580129 -9.9685761 0 1501000 -9.9685775 -9.9685775 0.028973274 0.0094066924 0.088931035 -0.011417906 -9.9685775 0 1501100 -9.9685775 -9.9685775 0.00052656848 0.00026814095 0.00079813673 0.00051342776 -9.9685775 0 1501200 -9.9685775 -9.9685775 2.6248373e-05 4.944955e-05 1.0968895e-05 1.8326673e-05 -9.9685775 0 1501300 -9.9685775 -9.9685775 1.11495e-06 1.5483313e-06 3.4761953e-07 1.4488993e-06 -9.9685775 0 1501336 -9.9685775 -9.9685775 9.065504e-07 3.51981e-07 1.7396117e-06 6.2805853e-07 -9.9685775 0 Loop time of 5.7347 on 1 procs for 732 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96846431708 -9.96857747794 -9.96857747794 Force two-norm initial, final = 0.0409698 5.49215e-09 Force max component initial, final = 0.0400116 4.57617e-09 Final line search alpha, max atom move = 0.5 2.28808e-09 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5646 | 5.5646 | 5.5646 | 0.0 | 97.03 Neigh | 0.0036249 | 0.0036249 | 0.0036249 | 0.0 | 0.06 Comm | 0.040573 | 0.040573 | 0.040573 | 0.0 | 0.71 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.01 Other | | 0.1249 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1501336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501336 -9.9715414 -9.9715414 -6.1456416 1.588547 -0.53603419 -19.489438 -9.9715414 0 1501400 -9.971721 -9.971721 -1.3680599 -1.1814561 -1.0251669 -1.8975567 -9.971721 0 1501500 -9.9717299 -9.9717299 -0.29150372 -0.55608725 -0.72668332 0.4082594 -9.9717299 0 1501600 -9.9717323 -9.9717323 -0.031164346 -0.074876454 -0.23691989 0.21830331 -9.9717323 0 1501700 -9.9717328 -9.9717328 -0.14105616 -0.14704241 -0.15619715 -0.11992892 -9.9717328 0 1501800 -9.971733 -9.971733 0.0026794795 0.010803385 0.015336758 -0.018101706 -9.971733 0 1501900 -9.971733 -9.971733 0.0018991903 0.001478475 0.0024292586 0.0017898372 -9.971733 0 1502000 -9.971733 -9.971733 5.8691412e-05 -5.9053089e-05 8.3098282e-05 0.00015202904 -9.971733 0 1502042 -9.971733 -9.971733 -1.6973698e-06 0.00014777391 9.7722749e-05 -0.00025058877 -9.971733 0 Loop time of 5.42624 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97154139012 -9.97173302172 -9.97173302172 Force two-norm initial, final = 0.0525002 1.19512e-06 Force max component initial, final = 0.0512671 6.59174e-07 Final line search alpha, max atom move = 0.5 3.29587e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2526 | 5.2526 | 5.2526 | 0.0 | 96.80 Neigh | 0.012593 | 0.012593 | 0.012593 | 0.0 | 0.23 Comm | 0.040503 | 0.040503 | 0.040503 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.1196 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 1502042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502042 -9.9754 -9.9754 -7.5510105 1.7498211 -0.50496874 -23.897884 -9.9754 0 1502100 -9.9756854 -9.9756854 0.019417502 -1.1188643 1.1696275 0.0074893597 -9.9756854 0 1502200 -9.9756914 -9.9756914 0.040665058 -0.046337813 0.035129663 0.13320332 -9.9756914 0 1502300 -9.9756916 -9.9756916 -0.0015003327 -0.026326582 -0.035861416 0.057687 -9.9756916 0 1502400 -9.9756917 -9.9756917 -0.0019621109 0.04449415 -0.043750769 -0.0066297133 -9.9756917 0 1502500 -9.9756918 -9.9756918 -0.00098259011 -0.001126089 -0.0016136504 -0.00020803099 -9.9756918 0 1502600 -9.9756918 -9.9756918 7.602562e-05 0.00010160132 6.5657357e-05 6.0818184e-05 -9.9756918 0 1502700 -9.9756918 -9.9756918 -8.3492076e-06 -1.2869197e-05 5.9988469e-06 -1.8177273e-05 -9.9756918 0 1502726 -9.9756918 -9.9756918 -3.1732104e-07 -3.0227612e-07 -1.8141369e-07 -4.6827332e-07 -9.9756918 0 Loop time of 5.35401 on 1 procs for 684 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 = -9.97539998107 -9.97569177383 -9.97569177383 Force two-norm initial, final = 0.0643094 2.21411e-09 Force max component initial, final = 0.0628448 1.23143e-09 Final line search alpha, max atom move = 1 1.23143e-09 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1821 | 5.1821 | 5.1821 | 0.0 | 96.79 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 0.23 Comm | 0.038985 | 0.038985 | 0.038985 | 0.0 | 0.73 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.1198 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502726 -9.9800622 -9.9800622 -9.0199763 1.7138394 -0.75291715 -28.020851 -9.9800622 0 1502800 -9.9804683 -9.9804683 0.00061038294 0.084560212 -0.081809723 -0.00091934002 -9.9804683 0 1502900 -9.9804718 -9.9804718 -0.10680006 -0.095584546 -0.076018451 -0.1487972 -9.9804718 0 1503000 -9.9804719 -9.9804719 0.022276152 0.0096896753 0.07336389 -0.016225108 -9.9804719 0 1503100 -9.9804719 -9.9804719 -0.0037312628 -0.00088385856 0.00040815899 -0.010718089 -9.9804719 0 1503200 -9.9804719 -9.9804719 -0.0001862448 3.7258677e-05 0.00011476116 -0.00071075424 -9.9804719 0 1503222 -9.9804719 -9.9804719 -0.00010216659 1.2004565e-05 -3.2788428e-05 -0.00028571592 -9.9804719 0 Loop time of 3.83984 on 1 procs for 496 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 = -9.9800621611 -9.98047191999 -9.98047191999 Force two-norm initial, final = 0.0753525 8.6708e-07 Force max component initial, final = 0.0736601 7.51083e-07 Final line search alpha, max atom move = 1 7.51083e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7059 | 3.7059 | 3.7059 | 0.0 | 96.51 Neigh | 0.020009 | 0.020009 | 0.020009 | 0.0 | 0.52 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 0.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.02 Other | | 0.08451 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1503222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503222 -9.9855305 -9.9855305 -10.284794 1.5580129 -0.71955359 -31.692842 -9.9855305 0 1503300 -9.9860516 -9.9860516 -0.95652913 -0.2643274 -0.53151548 -2.0737445 -9.9860516 0 1503400 -9.9860632 -9.9860632 0.028417543 -0.10738633 0.48263172 -0.28999276 -9.9860632 0 1503500 -9.986065 -9.986065 0.045247458 -0.16509156 0.43898688 -0.13815295 -9.986065 0 1503600 -9.9860669 -9.9860669 -0.17947089 -0.25578279 -0.12061647 -0.16201343 -9.9860669 0 1503700 -9.9860674 -9.9860674 -0.075816624 -0.086328041 -0.089630852 -0.05149098 -9.9860674 0 1503800 -9.9860677 -9.9860677 -0.069723342 -0.12499366 -0.068407084 -0.015769285 -9.9860677 0 1503900 -9.9860677 -9.9860677 -0.023427668 -0.02811482 -0.056917019 0.014748836 -9.9860677 0 1504000 -9.9860678 -9.9860678 0.0019339993 0.0021658556 0.002991855 0.00064428721 -9.9860678 0 1504068 -9.9860678 -9.9860678 0.0005126536 0.00050898954 0.00076354075 0.00026543052 -9.9860678 0 Loop time of 6.66648 on 1 procs for 846 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 = -9.9855305208 -9.98606779788 -9.98606779788 Force two-norm initial, final = 0.08517 3.05697e-06 Force max component initial, final = 0.0832769 2.00543e-06 Final line search alpha, max atom move = 1 2.00543e-06 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4369 | 6.4369 | 6.4369 | 0.0 | 96.56 Neigh | 0.031984 | 0.031984 | 0.031984 | 0.0 | 0.48 Comm | 0.050104 | 0.050104 | 0.050104 | 0.0 | 0.75 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.1463 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1504068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504068 -9.9917557 -9.9917557 -11.383969 1.1988919 -0.60503623 -34.745762 -9.9917557 0 1504100 -9.9923654 -9.9923654 -1.8491561 -2.232924 -2.2549907 -1.0595535 -9.9923654 0 1504200 -9.9924143 -9.9924143 -0.078258034 -0.054408419 -0.083775535 -0.096590148 -9.9924143 0 1504300 -9.9924166 -9.9924166 -0.01323175 -0.013813922 0.0053711683 -0.031252497 -9.9924166 0 1504400 -9.9924166 -9.9924166 0.0081139836 0.0055752443 0.015934398 0.0028323083 -9.9924166 0 1504500 -9.9924166 -9.9924166 -0.012482498 -0.022143748 -0.016084867 0.0007811208 -9.9924166 0 1504600 -9.9924166 -9.9924166 0.0003095144 0.00040168704 0.00030243601 0.00022442015 -9.9924166 0 1504700 -9.9924166 -9.9924166 -2.8449228e-05 -3.3017075e-05 -2.7070519e-05 -2.5260091e-05 -9.9924166 0 1504800 -9.9924166 -9.9924166 2.046686e-05 1.3899687e-05 4.4415019e-05 3.085873e-06 -9.9924166 0 1504900 -9.9924166 -9.9924166 1.0839123e-06 1.8313014e-06 5.042111e-07 9.1622449e-07 -9.9924166 0 1504953 -9.9924166 -9.9924166 -2.9512866e-06 -2.3402672e-06 -6.5495343e-06 3.5941761e-08 -9.9924166 0 Loop time of 6.74336 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99175573802 -9.99241664928 -9.99241664928 Force two-norm initial, final = 0.0933137 1.87332e-08 Force max component initial, final = 0.0912544 1.71933e-08 Final line search alpha, max atom move = 1 1.71933e-08 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.516 | 6.516 | 6.516 | 0.0 | 96.63 Neigh | 0.026931 | 0.026931 | 0.026931 | 0.0 | 0.40 Comm | 0.050318 | 0.050318 | 0.050318 | 0.0 | 0.75 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.02 Other | | 0.1488 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1504953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504953 -9.9985897 -9.9985897 -12.28942 0.5125736 -0.36610979 -37.014725 -9.9985897 0 1505000 -9.9993125 -9.9993125 -0.1409289 -0.80254932 0.82225379 -0.44249118 -9.9993125 0 1505100 -9.999348 -9.999348 -0.59233272 -0.63372054 -1.3054573 0.16217964 -9.999348 0 1505200 -9.9993485 -9.9993485 0.0050467551 0.015148924 0.024962107 -0.024970766 -9.9993485 0 1505300 -9.9993485 -9.9993485 0.0018990512 0.0016713784 0.00048248338 0.0035432918 -9.9993485 0 1505400 -9.9993485 -9.9993485 7.3515779e-05 6.6461224e-05 9.8820042e-05 5.5266072e-05 -9.9993485 0 1505500 -9.9993485 -9.9993485 -3.8189455e-08 -7.3892015e-08 -8.8953917e-08 4.8277567e-08 -9.9993485 0 1505600 -9.9993485 -9.9993485 1.7199017e-10 3.1339354e-09 6.4344222e-09 -9.0523872e-09 -9.9993485 0 1505633 -9.9993485 -9.9993485 2.5501106e-10 4.1458498e-10 3.4331666e-10 7.1315362e-12 -9.9993485 0 Loop time of 5.30137 on 1 procs for 680 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 = -9.99858969793 -9.99934848612 -9.99934848612 Force two-norm initial, final = 0.0993211 2.18282e-12 Force max component initial, final = 0.0971623 1.08754e-12 Final line search alpha, max atom move = 1 1.08754e-12 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1148 | 5.1148 | 5.1148 | 0.0 | 96.48 Neigh | 0.030537 | 0.030537 | 0.030537 | 0.0 | 0.58 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 0.75 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1154 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 1505633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505633 -10.005721 -10.005721 -12.331151 -0.43269712 0.12355248 -36.684307 -10.005721 0 1505700 -10.006469 -10.006469 0.26718227 4.7626786 -1.5718221 -2.3893097 -10.006469 0 1505800 -10.006491 -10.006491 -0.26490258 -0.35349159 -0.39717729 -0.04403885 -10.006491 0 1505900 -10.006491 -10.006491 0.092856935 0.11457003 0.12685501 0.037145762 -10.006491 0 1506000 -10.006491 -10.006491 0.034758331 -0.067494252 0.045154141 0.1266151 -10.006491 0 1506100 -10.006492 -10.006492 0.046999908 0.072487388 0.091286663 -0.022774327 -10.006492 0 1506200 -10.006492 -10.006492 0.0050581136 0.018041299 -0.010994859 0.0081279007 -10.006492 0 1506300 -10.006492 -10.006492 0.002663085 -0.00093898632 0.0036551677 0.0052730735 -10.006492 0 1506400 -10.006492 -10.006492 -0.0022926849 -0.002259542 -0.0024083857 -0.0022101268 -10.006492 0 1506500 -10.006492 -10.006492 3.6463212e-05 -1.6384387e-05 0.0001545805 -2.8806479e-05 -10.006492 0 1506600 -10.006492 -10.006492 -1.2598486e-07 -9.9309731e-07 5.9238503e-07 2.2757703e-08 -10.006492 0 1506694 -10.006492 -10.006492 -6.7826785e-11 1.9233092e-09 -2.7482873e-09 6.2149771e-10 -10.006492 0 Loop time of 8.24878 on 1 procs for 1061 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 = -10.0057209744 -10.0064915184 -10.0064915184 Force two-norm initial, final = 0.098489 1.22953e-11 Force max component initial, final = 0.096241 7.20658e-12 Final line search alpha, max atom move = 0.5 3.60329e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9595 | 7.9595 | 7.9595 | 0.0 | 96.49 Neigh | 0.041827 | 0.041827 | 0.041827 | 0.0 | 0.51 Comm | 0.06305 | 0.06305 | 0.06305 | 0.0 | 0.76 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.02 Other | | 0.1829 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1506694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506694 -10.012555 -10.012555 -11.535151 -1.7003498 0.98224993 -33.887354 -10.012555 0 1506700 -10.013 -10.013 1.1782858 2.3652046 3.1130132 -1.9433603 -10.013 0 1506800 -10.013217 -10.013217 -0.28353955 0.81506245 -1.4263257 -0.23935538 -10.013217 0 1506900 -10.01322 -10.01322 -0.10770641 -0.11438006 -0.064131818 -0.14460736 -10.01322 0 1507000 -10.01322 -10.01322 0.030900359 0.021054343 0.04090827 0.030738465 -10.01322 0 1507100 -10.01322 -10.01322 0.0024171044 0.0041017901 -0.0048941163 0.0080436394 -10.01322 0 1507200 -10.01322 -10.01322 -5.4280563e-05 -0.00016558774 7.2620333e-06 -4.5159823e-06 -10.01322 0 1507300 -10.01322 -10.01322 -3.3475501e-06 -3.6148795e-06 -3.7807851e-06 -2.6469856e-06 -10.01322 0 1507400 -10.01322 -10.01322 1.3216175e-08 4.4700095e-08 1.1196985e-08 -1.6248554e-08 -10.01322 0 1507448 -10.01322 -10.01322 1.0279504e-09 -3.2615301e-09 6.2861509e-09 5.9230624e-11 -10.01322 0 Loop time of 5.88339 on 1 procs for 754 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 = -10.0125549421 -10.0132204802 -10.0132204802 Force two-norm initial, final = 0.0911399 3.06145e-11 Force max component initial, final = 0.0888555 1.64752e-11 Final line search alpha, max atom move = 1 1.64752e-11 Iterations, force evaluations = 754 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6754 | 5.6754 | 5.6754 | 0.0 | 96.47 Neigh | 0.035173 | 0.035173 | 0.035173 | 0.0 | 0.60 Comm | 0.04374 | 0.04374 | 0.04374 | 0.0 | 0.74 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.01 Other | | 0.128 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 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 : 1507448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507448 -10.018247 -10.018247 -9.6189145 -3.3259428 1.9425159 -27.473316 -10.018247 0 1507500 -10.018668 -10.018668 0.25065994 -1.9645757 2.9226337 -0.20607815 -10.018668 0 1507600 -10.01868 -10.01868 0.0060099063 0.015281507 0.0075492777 -0.0048010654 -10.01868 0 1507700 -10.01868 -10.01868 -0.0025665893 0.0083085233 0.0088039819 -0.024812273 -10.01868 0 1507800 -10.01868 -10.01868 0.0012269922 0.00071338519 0.00087084301 0.0020967485 -10.01868 0 1507900 -10.01868 -10.01868 -9.3247559e-05 -0.00013165858 -5.5290287e-05 -9.2793809e-05 -10.01868 0 1507934 -10.01868 -10.01868 6.1214207e-05 1.6404048e-05 0.00010694019 6.0298388e-05 -10.01868 0 Loop time of 3.74129 on 1 procs for 486 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182472871 -10.0186799154 -10.0186799154 Force two-norm initial, final = 0.0744584 3.55161e-07 Force max component initial, final = 0.0720026 2.80157e-07 Final line search alpha, max atom move = 1 2.80157e-07 Iterations, force evaluations = 486 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6071 | 3.6071 | 3.6071 | 0.0 | 96.41 Neigh | 0.023586 | 0.023586 | 0.023586 | 0.0 | 0.63 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 0.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.02 Other | | 0.08185 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 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 : 1507934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507934 -10.021825 -10.021825 -6.2442113 -5.006501 3.3737075 -17.09984 -10.021825 0 1508000 -10.021981 -10.021981 0.084204627 0.013198815 0.19150147 0.047913592 -10.021981 0 1508100 -10.021983 -10.021983 0.074263116 0.090181695 0.070231667 0.062375985 -10.021983 0 1508200 -10.021984 -10.021984 0.059203683 0.10601375 0.023986254 0.047611042 -10.021984 0 1508300 -10.021984 -10.021984 0.0021273046 0.046698039 0.02138969 -0.061705815 -10.021984 0 1508400 -10.021985 -10.021985 -0.007831363 -0.00038847735 -0.013802504 -0.0093031078 -10.021985 0 1508500 -10.021985 -10.021985 0.015065177 0.018704092 0.0038057465 0.022685692 -10.021985 0 1508600 -10.021985 -10.021985 -0.0017553613 -0.0025275607 -0.0022643042 -0.00047421901 -10.021985 0 1508647 -10.021985 -10.021985 -3.0173767e-07 4.0622301e-06 -1.5077181e-05 1.0109737e-05 -10.021985 0 Loop time of 5.64698 on 1 procs for 713 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0218251465 -10.0219847125 -10.0219847125 Force two-norm initial, final = 0.0485327 3.1628e-07 Force max component initial, final = 0.0447988 7.88184e-08 Final line search alpha, max atom move = 0.5 3.94092e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4712 | 5.4712 | 5.4712 | 0.0 | 96.89 Neigh | 0.010665 | 0.010665 | 0.010665 | 0.0 | 0.19 Comm | 0.040438 | 0.040438 | 0.040438 | 0.0 | 0.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1236 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1508647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508647 -10.022634 -10.022634 -1.3342491 -5.9156918 5.142386 -3.2294415 -10.022634 0 1508700 -10.022642 -10.022642 0.01789434 0.050909857 0.00039743509 0.0023757261 -10.022642 0 1508800 -10.022642 -10.022642 0.013680186 -0.0026051349 0.025732613 0.017913079 -10.022642 0 1508900 -10.022642 -10.022642 0.011824615 0.0071463167 0.015768966 0.012558562 -10.022642 0 1509000 -10.022642 -10.022642 0.0011568653 -0.022578542 -0.01064923 0.036698368 -10.022642 0 1509100 -10.022642 -10.022642 0.0018157799 0.001607781 0.0013640917 0.0024754668 -10.022642 0 1509200 -10.022642 -10.022642 0.00092046668 0.0019865446 0.0025913539 -0.0018164985 -10.022642 0 1509300 -10.022642 -10.022642 -0.00051325913 -0.00036464788 0.00015326289 -0.0013283924 -10.022642 0 1509351 -10.022642 -10.022642 -6.487762e-07 7.861378e-06 7.2990688e-06 -1.7106775e-05 -10.022642 0 Loop time of 5.46818 on 1 procs for 704 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 = -10.0226341866 -10.0226417099 -10.0226417099 Force two-norm initial, final = 0.0222887 7.52204e-08 Force max component initial, final = 0.0154946 4.48068e-08 Final line search alpha, max atom move = 0.5 2.24034e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3089 | 5.3089 | 5.3089 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038587 | 0.038587 | 0.038587 | 0.0 | 0.71 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.1197 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1509351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509351 -10.020819 -10.020819 3.3017203 -6.6236481 6.4637898 10.065019 -10.020819 0 1509400 -10.020871 -10.020871 -0.11777469 -0.085866748 -0.17076535 -0.096691957 -10.020871 0 1509500 -10.020872 -10.020872 -0.0012723531 0.0017674106 0.004093897 -0.0096783669 -10.020872 0 1509600 -10.020873 -10.020873 0.012992232 -0.00099525167 0.048108771 -0.0081368236 -10.020873 0 1509700 -10.020873 -10.020873 0.00015700523 0.0010163011 0.0010793332 -0.0016246186 -10.020873 0 1509782 -10.020873 -10.020873 3.9001452e-05 0.00014715572 -3.3341569e-05 3.1902061e-06 -10.020873 0 Loop time of 3.33751 on 1 procs for 431 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 = -10.0208187887 -10.0208725023 -10.0208725023 Force two-norm initial, final = 0.0362939 6.69346e-07 Force max component initial, final = 0.0263615 3.85536e-07 Final line search alpha, max atom move = 1 3.85536e-07 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2323 | 3.2323 | 3.2323 | 0.0 | 96.85 Neigh | 0.0070181 | 0.0070181 | 0.0070181 | 0.0 | 0.21 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 0.72 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.02 Other | | 0.07367 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509782 -10.017238 -10.017238 6.6805989 -6.5610609 7.017982 19.584876 -10.017238 0 1509800 -10.017408 -10.017408 0.4994312 -0.56073094 1.5186685 0.54035599 -10.017408 0 1509900 -10.017429 -10.017429 0.03420352 -0.06062056 0.051195338 0.11203578 -10.017429 0 1510000 -10.01743 -10.01743 0.016340088 0.10657231 0.0087341598 -0.066286211 -10.01743 0 1510100 -10.01743 -10.01743 -0.094112167 -0.083947841 -0.13764221 -0.060746453 -10.01743 0 1510200 -10.01743 -10.01743 -0.1339415 -0.21252017 -0.036106378 -0.15319796 -10.01743 0 1510300 -10.01743 -10.01743 0.015369797 0.0094105414 0.020041822 0.016657027 -10.01743 0 1510400 -10.01743 -10.01743 -0.012457708 -0.016100988 -0.01026607 -0.011006065 -10.01743 0 1510500 -10.01743 -10.01743 0.001440547 -0.001724506 0.0013533008 0.0046928462 -10.01743 0 1510600 -10.01743 -10.01743 -0.0013492989 -0.0021023872 -0.0032926813 0.0013471717 -10.01743 0 1510700 -10.01743 -10.01743 -0.0012547658 -0.00099493443 -0.0013851298 -0.001384233 -10.01743 0 1510740 -10.01743 -10.01743 0.0011058842 0.00078168871 0.0017793657 0.00075659824 -10.01743 0 Loop time of 7.51698 on 1 procs for 958 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 = -10.0172382161 -10.0174302685 -10.0174302685 Force two-norm initial, final = 0.0583133 5.47821e-06 Force max component initial, final = 0.0513008 4.66134e-06 Final line search alpha, max atom move = 1 4.66134e-06 Iterations, force evaluations = 958 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.286 | 7.286 | 7.286 | 0.0 | 96.93 Neigh | 0.011074 | 0.011074 | 0.011074 | 0.0 | 0.15 Comm | 0.053562 | 0.053562 | 0.053562 | 0.0 | 0.71 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.02 Other | | 0.1649 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 1510740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510740 -10.020965 -10.020965 -6.8626876 -1.4267991 -0.056359865 -19.104904 -10.020965 0 1510800 -10.021149 -10.021149 -0.9171976 -1.517071 -0.61438471 -0.62013704 -10.021149 0 1510900 -10.021167 -10.021167 -0.10199656 -0.092557636 -0.61155448 0.39812244 -10.021167 0 1511000 -10.021167 -10.021167 0.043175903 0.035680266 0.050494902 0.043352541 -10.021167 0 1511100 -10.021167 -10.021167 -0.038966262 -0.026875707 -0.037421961 -0.052601117 -10.021167 0 1511200 -10.021167 -10.021167 -0.0014174281 0.00027723314 -0.012541025 0.0080115079 -10.021167 0 1511300 -10.021167 -10.021167 0.0067402676 0.0046318406 0.0093416353 0.006247327 -10.021167 0 1511400 -10.021167 -10.021167 -0.00063157699 0.0019459499 -0.0010656129 -0.002775068 -10.021167 0 1511500 -10.021167 -10.021167 0.00019939675 9.0793639e-05 0.00031459526 0.00019280135 -10.021167 0 1511515 -10.021167 -10.021167 -0.00095254716 -0.0014827495 -0.00054894726 -0.0008259447 -10.021167 0 Loop time of 6.03079 on 1 procs for 775 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 = -10.0209652152 -10.0211673623 -10.0211673623 Force two-norm initial, final = 0.0514277 4.6795e-06 Force max component initial, final = 0.0500551 3.88381e-06 Final line search alpha, max atom move = 1 3.88381e-06 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8362 | 5.8362 | 5.8362 | 0.0 | 96.77 Neigh | 0.01593 | 0.01593 | 0.01593 | 0.0 | 0.26 Comm | 0.044305 | 0.044305 | 0.044305 | 0.0 | 0.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.01 Other | | 0.1333 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511515 -10.017058 -10.017058 7.7970428 -6.5694452 7.8052321 22.155342 -10.017058 0 1511600 -10.017297 -10.017297 0.3477732 0.38402007 0.38085282 0.2784467 -10.017297 0 1511700 -10.017299 -10.017299 -0.02738984 -0.030533951 -0.028600427 -0.02303514 -10.017299 0 1511800 -10.017299 -10.017299 9.8046118e-05 0.0010272146 0.0010627188 -0.001795795 -10.017299 0 1511867 -10.017299 -10.017299 -0.000111851 -0.00011216361 -0.00011328781 -0.00011010159 -10.017299 0 Loop time of 2.80468 on 1 procs for 352 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0170577264 -10.0172987992 -10.0172987992 Force two-norm initial, final = 0.0652151 8.26903e-07 Force max component initial, final = 0.0580324 2.96783e-07 Final line search alpha, max atom move = 0.5 1.48391e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7067 | 2.7067 | 2.7067 | 0.0 | 96.51 Neigh | 0.015166 | 0.015166 | 0.015166 | 0.0 | 0.54 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Other | | 0.06157 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 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 : 1511867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511867 -10.012851 -10.012851 8.436485 -5.8705947 7.1093729 24.070677 -10.012851 0 1511900 -10.01311 -10.01311 -2.0736625 -4.2667456 0.0011610843 -1.9554029 -10.01311 0 1512000 -10.013129 -10.013129 -0.02657424 0.085973614 -0.11663798 -0.049058359 -10.013129 0 1512100 -10.013129 -10.013129 -0.023880918 0.054575872 -0.21731339 0.09109476 -10.013129 0 1512200 -10.013129 -10.013129 -0.013592671 -0.016777221 -0.011157122 -0.012843669 -10.013129 0 1512300 -10.013129 -10.013129 -6.7088167e-05 -0.0001224553 -0.000160013 8.1203804e-05 -10.013129 0 1512400 -10.013129 -10.013129 9.6412853e-07 -1.3037287e-06 -2.501981e-06 6.6980953e-06 -10.013129 0 1512422 -10.013129 -10.013129 -4.5772273e-06 8.5177228e-06 1.9317469e-06 -2.4181152e-05 -10.013129 0 Loop time of 4.33684 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0128511419 -10.013129458 -10.013129458 Force two-norm initial, final = 0.0690073 6.89847e-08 Force max component initial, final = 0.0630661 6.33519e-08 Final line search alpha, max atom move = 1 6.33519e-08 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1895 | 4.1895 | 4.1895 | 0.0 | 96.60 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 0.43 Comm | 0.032295 | 0.032295 | 0.032295 | 0.0 | 0.74 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.02 Other | | 0.09574 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 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 : 1512422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512422 -10.008933 -10.008933 8.0461424 -4.9386548 6.098395 22.978687 -10.008933 0 1512500 -10.009181 -10.009181 0.15415961 0.11532685 0.18139096 0.16576103 -10.009181 0 1512600 -10.009183 -10.009183 -0.034591798 -0.045001351 -0.081002565 0.022228523 -10.009183 0 1512700 -10.009183 -10.009183 0.0049479687 -0.0042303622 -0.016180961 0.035255229 -10.009183 0 1512800 -10.009183 -10.009183 -0.014830339 -0.017132261 -0.019704467 -0.0076542894 -10.009183 0 1512900 -10.009183 -10.009183 0.00014409883 -0.00022582987 9.7765308e-05 0.00056036107 -10.009183 0 1513000 -10.009183 -10.009183 4.3313853e-06 3.0042189e-06 5.1459062e-06 4.8440308e-06 -10.009183 0 1513100 -10.009183 -10.009183 -2.9407662e-10 9.9443665e-07 1.9847805e-07 -1.1937969e-06 -10.009183 0 1513128 -10.009183 -10.009183 -2.7590648e-09 -3.1557844e-09 -2.0949812e-09 -3.0264288e-09 -10.009183 0 Loop time of 5.37592 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0089330913 -10.009183438 -10.009183438 Force two-norm initial, final = 0.0650373 2.37321e-10 Force max component initial, final = 0.0602225 4.48906e-11 Final line search alpha, max atom move = 0.5 2.24453e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2019 | 5.2019 | 5.2019 | 0.0 | 96.76 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 0.29 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.72 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.02 Other | | 0.1182 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513128 -10.005596 -10.005596 7.0156444 -3.7932055 4.9071921 19.932946 -10.005596 0 1513200 -10.005782 -10.005782 -0.050697529 -0.018716036 -0.06665909 -0.066717461 -10.005782 0 1513300 -10.005784 -10.005784 -0.013429512 0.028978282 -0.046384244 -0.022882575 -10.005784 0 1513400 -10.005784 -10.005784 0.014263523 0.046030161 -0.055962563 0.052722971 -10.005784 0 1513500 -10.005784 -10.005784 0.023947733 0.05709993 0.025759787 -0.011016517 -10.005784 0 1513600 -10.005784 -10.005784 -0.001160483 0.0017003381 -0.0054339233 0.00025213621 -10.005784 0 1513700 -10.005784 -10.005784 -0.0014920673 -0.0025141495 9.9244677e-06 -0.001971977 -10.005784 0 1513800 -10.005784 -10.005784 8.1599906e-05 0.0012214928 -0.00024304389 -0.00073364923 -10.005784 0 1513851 -10.005784 -10.005784 -6.7777052e-07 -1.1214792e-05 9.2426402e-06 -6.1160062e-08 -10.005784 0 Loop time of 5.54698 on 1 procs for 723 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0055962801 -10.0057844726 -10.0057844726 Force two-norm initial, final = 0.0559283 3.43607e-07 Force max component initial, final = 0.052255 8.57284e-08 Final line search alpha, max atom move = 0.5 4.28642e-08 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3745 | 5.3745 | 5.3745 | 0.0 | 96.89 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 0.18 Comm | 0.040011 | 0.040011 | 0.040011 | 0.0 | 0.72 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.1212 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 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 : 1513851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513851 -10.002992 -10.002992 5.2406771 -3.0440993 3.545576 15.220555 -10.002992 0 1513900 -10.003102 -10.003102 -0.37933638 -0.44494417 -0.039891727 -0.65317325 -10.003102 0 1514000 -10.003107 -10.003107 -0.054523992 -0.06524301 0.06861396 -0.16694293 -10.003107 0 1514100 -10.003107 -10.003107 -0.0049825371 -0.010685728 0.00046547342 -0.0047273564 -10.003107 0 1514200 -10.003107 -10.003107 -0.010129712 -0.037157423 0.0076910564 -0.00092277007 -10.003107 0 1514300 -10.003107 -10.003107 0.0038328485 0.0056775389 0.0019004195 0.0039205871 -10.003107 0 1514400 -10.003107 -10.003107 -0.0015540586 -0.00061501829 -0.0025266046 -0.0015205529 -10.003107 0 1514500 -10.003107 -10.003107 0.00022296757 0.00032540752 0.00011199328 0.00023150191 -10.003107 0 1514564 -10.003107 -10.003107 9.3350506e-07 -1.7750506e-05 -1.626082e-06 2.2177103e-05 -10.003107 0 Loop time of 5.57147 on 1 procs for 713 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 = -10.0029918452 -10.0031072172 -10.0031072172 Force two-norm initial, final = 0.042711 1.122e-07 Force max component initial, final = 0.0399116 5.81518e-08 Final line search alpha, max atom move = 1 5.81518e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3913 | 5.3913 | 5.3913 | 0.0 | 96.77 Neigh | 0.015256 | 0.015256 | 0.015256 | 0.0 | 0.27 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 0.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.02 Other | | 0.1229 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 1514564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514564 -10.001177 -10.001177 3.7442771 -1.8863943 2.4613105 10.657915 -10.001177 0 1514600 -10.001228 -10.001228 -0.9716063 -0.67040396 -1.129775 -1.1146399 -10.001228 0 1514700 -10.001232 -10.001232 -0.0012512422 -0.098237026 -0.31376067 0.40824397 -10.001232 0 1514800 -10.001233 -10.001233 -0.043968492 0.064259562 -0.22629652 0.030131486 -10.001233 0 1514900 -10.001234 -10.001234 0.024200678 -0.060349381 0.054931144 0.078020269 -10.001234 0 1515000 -10.001234 -10.001234 0.0090852978 0.012732207 0.012082748 0.0024409385 -10.001234 0 1515100 -10.001234 -10.001234 0.00064005583 -0.0023962277 0.0064877722 -0.0021713769 -10.001234 0 1515200 -10.001234 -10.001234 -6.6524375e-05 0.00015642475 0.00016287057 -0.00051886845 -10.001234 0 1515280 -10.001234 -10.001234 7.4305621e-06 -9.7624694e-06 5.1253085e-06 2.6928847e-05 -10.001234 0 Loop time of 5.64341 on 1 procs for 716 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0011771263 -10.0012338552 -10.0012338552 Force two-norm initial, final = 0.0297782 2.89114e-07 Force max component initial, final = 0.0279529 7.06266e-08 Final line search alpha, max atom move = 0.5 3.53133e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4689 | 5.4689 | 5.4689 | 0.0 | 96.91 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 0.18 Comm | 0.040425 | 0.040425 | 0.040425 | 0.0 | 0.72 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.123 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 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 : 1515280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515280 -10.000188 -10.000188 2.1459211 -1.1356064 1.4584503 6.1149194 -10.000188 0 1515300 -10.000203 -10.000203 -0.16098016 0.56018063 -0.87799717 -0.16512395 -10.000203 0 1515400 -10.000205 -10.000205 0.019817263 0.012093897 0.010934908 0.036422984 -10.000205 0 1515500 -10.000205 -10.000205 0.012119435 0.061332831 -0.043773459 0.018798932 -10.000205 0 1515600 -10.000205 -10.000205 0.0063673143 0.011210906 0.0087502149 -0.00085917789 -10.000205 0 1515700 -10.000205 -10.000205 0.001874099 0.0013429441 0.0016212825 0.0026580703 -10.000205 0 1515800 -10.000205 -10.000205 -5.5970347e-06 3.4199942e-06 2.743796e-06 -2.2954894e-05 -10.000205 0 1515900 -10.000205 -10.000205 -4.9529778e-07 -6.6845767e-07 -6.1254779e-07 -2.0488787e-07 -10.000205 0 1515995 -10.000205 -10.000205 -1.1188507e-09 4.1247907e-09 -1.6923376e-08 9.4420329e-09 -10.000205 0 Loop time of 5.56063 on 1 procs for 715 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 = -10.0001876914 -10.0002053671 -10.0002053671 Force two-norm initial, final = 0.0171036 5.34637e-11 Force max component initial, final = 0.0160401 4.43951e-11 Final line search alpha, max atom move = 1 4.43951e-11 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3929 | 5.3929 | 5.3929 | 0.0 | 96.98 Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 0.08 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 0.71 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.1228 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515995 -10.00004 -10.00004 0.31318795 -0.35934806 0.31088483 0.98802707 -10.00004 0 1516000 -10.00004 -10.00004 -0.039105579 0.076506059 -0.0037495853 -0.19007321 -10.00004 0 1516100 -10.000041 -10.000041 0.00096712353 0.0014354109 0.0035838201 -0.0021178604 -10.000041 0 1516200 -10.000041 -10.000041 -0.00091309842 -0.0014599096 -0.0007415526 -0.00053783308 -10.000041 0 1516300 -10.000041 -10.000041 4.5353178e-05 8.5001519e-05 -0.00011906831 0.00017012632 -10.000041 0 1516354 -10.000041 -10.000041 4.0932315e-08 -7.9580753e-07 -6.2255195e-06 7.144124e-06 -10.000041 0 Loop time of 2.78433 on 1 procs for 359 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 = -10.0000400722 -10.0000405698 -10.0000405698 Force two-norm initial, final = 0.00293295 6.09312e-08 Force max component initial, final = 0.00259192 1.87413e-08 Final line search alpha, max atom move = 1 1.87413e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7028 | 2.7028 | 2.7028 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 0.71 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.02 Other | | 0.06123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1516354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516354 -10.00073 -10.00073 -1.2537125 0.93219402 -0.85418508 -3.8391463 -10.00073 0 1516400 -10.000737 -10.000737 0.14011669 0.074840985 0.052709274 0.29279983 -10.000737 0 1516500 -10.000738 -10.000738 -0.0028351215 -0.1502896 0.084184722 0.057599515 -10.000738 0 1516600 -10.000738 -10.000738 -0.0073810428 -0.012746321 0.0045449116 -0.013941719 -10.000738 0 1516700 -10.000738 -10.000738 0.005574723 -0.0078750772 0.016658003 0.0079412428 -10.000738 0 1516800 -10.000738 -10.000738 0.00015729361 0.0002656425 0.00044945124 -0.0002432129 -10.000738 0 1516900 -10.000738 -10.000738 1.996185e-07 1.1742179e-06 2.9109287e-06 -3.4862911e-06 -10.000738 0 1517000 -10.000738 -10.000738 3.5913526e-10 3.9209958e-09 4.078195e-09 -6.921785e-09 -10.000738 0 1517067 -10.000738 -10.000738 4.9566332e-10 1.1861566e-09 -2.9672902e-10 5.9756238e-10 -10.000738 0 Loop time of 5.55691 on 1 procs for 713 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0007303685 -10.0007377725 -10.0007377725 Force two-norm initial, final = 0.010827 4.21371e-12 Force max component initial, final = 0.0100715 3.11152e-12 Final line search alpha, max atom move = 1 3.11152e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3905 | 5.3905 | 5.3905 | 0.0 | 97.01 Neigh | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.03 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 0.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.1234 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517067 -10.002254 -10.002254 -2.9164758 1.5399001 -1.9139434 -8.3753842 -10.002254 0 1517100 -10.002289 -10.002289 -0.047643033 -0.060035375 0.15656308 -0.2394568 -10.002289 0 1517200 -10.002291 -10.002291 0.11828262 0.16197158 0.13121573 0.061660553 -10.002291 0 1517300 -10.002291 -10.002291 -0.047891085 0.0037581415 -0.039445736 -0.10798566 -10.002291 0 1517400 -10.002291 -10.002291 -0.015296829 -0.022078462 -0.035554319 0.011742294 -10.002291 0 1517500 -10.002291 -10.002291 0.00051129136 -0.0010994322 0.0034175869 -0.00078428055 -10.002291 0 1517600 -10.002291 -10.002291 0.0025204945 0.0028594326 0.0031669368 0.0015351141 -10.002291 0 1517678 -10.002291 -10.002291 0.00029773768 0.00043982592 0.00020839651 0.0002449906 -10.002291 0 Loop time of 4.78174 on 1 procs for 611 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 = -10.0022541808 -10.0022912151 -10.0022912151 Force two-norm initial, final = 0.0234055 1.65646e-06 Force max component initial, final = 0.0219705 1.1536e-06 Final line search alpha, max atom move = 1 1.1536e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6321 | 4.6321 | 4.6321 | 0.0 | 96.87 Neigh | 0.0095103 | 0.0095103 | 0.0095103 | 0.0 | 0.20 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 0.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.02 Other | | 0.105 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1517678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517678 -10.004585 -10.004585 -4.5006909 2.270368 -2.9709919 -12.801449 -10.004585 0 1517700 -10.004664 -10.004664 0.12465791 0.35160717 -0.083663854 0.10603041 -10.004664 0 1517800 -10.004671 -10.004671 0.12440156 0.26638988 -0.037756587 0.1445714 -10.004671 0 1517900 -10.004672 -10.004672 0.0075243266 -0.00048510073 0.015073815 0.0079842659 -10.004672 0 1518000 -10.004672 -10.004672 0.0020693211 0.010672833 -0.0027643117 -0.0017005578 -10.004672 0 1518099 -10.004672 -10.004672 -0.00027421602 -0.00019308751 -0.00024883507 -0.00038072547 -10.004672 0 Loop time of 3.29171 on 1 procs for 421 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 = -10.0045852978 -10.0046715694 -10.0046715694 Force two-norm initial, final = 0.0357453 1.43864e-06 Force max component initial, final = 0.0335771 9.98627e-07 Final line search alpha, max atom move = 1 9.98627e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1807 | 3.1807 | 3.1807 | 0.0 | 96.63 Neigh | 0.013458 | 0.013458 | 0.013458 | 0.0 | 0.41 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.74 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.01 Other | | 0.07251 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518099 -10.007664 -10.007664 -5.8426653 3.1958803 -3.9778283 -16.746048 -10.007664 0 1518100 -10.007671 -10.007671 2.5109098 5.089878 2.3761902 0.066661109 -10.007671 0 1518200 -10.007808 -10.007808 0.33105496 0.54369678 0.31280017 0.13666794 -10.007808 0 1518300 -10.007811 -10.007811 0.16198713 0.1629427 0.27348187 0.049536823 -10.007811 0 1518400 -10.007811 -10.007811 0.10019957 0.29999496 -0.056460305 0.057064045 -10.007811 0 1518500 -10.007812 -10.007812 -0.0013497891 -0.056873798 -0.063143807 0.11596824 -10.007812 0 1518600 -10.007812 -10.007812 -0.00025990742 0.0019244993 -0.0075987396 0.004894518 -10.007812 0 1518700 -10.007812 -10.007812 -0.00044227857 0.00049901709 -0.00099002289 -0.00083582989 -10.007812 0 1518769 -10.007812 -10.007812 0.00035993329 0.00046911612 0.00042015161 0.00019053213 -10.007812 0 Loop time of 5.15939 on 1 procs for 670 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0076636854 -10.0078122833 -10.0078122833 Force two-norm initial, final = 0.0469008 2.24121e-06 Force max component initial, final = 0.0439156 1.22987e-06 Final line search alpha, max atom move = 1 1.22987e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9924 | 4.9924 | 4.9924 | 0.0 | 96.76 Neigh | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.30 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 0.73 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.02 Other | | 0.1128 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518769 -10.011368 -10.011368 -6.8938298 4.0226525 -4.9747939 -19.729348 -10.011368 0 1518800 -10.011563 -10.011563 1.412679 2.3269361 1.198352 0.71274892 -10.011563 0 1518900 -10.011577 -10.011577 0.14790506 0.17910051 -0.46305502 0.72766968 -10.011577 0 1519000 -10.011578 -10.011578 0.071768328 0.1549965 0.066608951 -0.0063004671 -10.011578 0 1519100 -10.011579 -10.011579 0.049476725 -0.010605034 0.025408647 0.13362656 -10.011579 0 1519200 -10.011579 -10.011579 -0.006436934 0.0070998678 -0.0020406192 -0.024370051 -10.011579 0 1519300 -10.011579 -10.011579 -0.00018267912 -0.00055908787 -0.00038547356 0.00039652408 -10.011579 0 1519400 -10.011579 -10.011579 -1.6364323e-05 -9.6777659e-06 -6.2855855e-06 -3.3129618e-05 -10.011579 0 1519465 -10.011579 -10.011579 4.2264222e-06 5.7803315e-06 7.3425396e-06 -4.4360462e-07 -10.011579 0 Loop time of 5.40473 on 1 procs for 696 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 = -10.0113684328 -10.0115792367 -10.0115792367 Force two-norm initial, final = 0.055557 2.46613e-08 Force max component initial, final = 0.0517271 1.92467e-08 Final line search alpha, max atom move = 1 1.92467e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2213 | 5.2213 | 5.2213 | 0.0 | 96.61 Neigh | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.42 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.74 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.02 Other | | 0.12 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 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 : 1519465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519465 -10.015471 -10.015471 -7.6989171 4.6689373 -6.1270442 -21.638645 -10.015471 0 1519500 -10.015712 -10.015712 0.063228011 -0.68733877 -0.85418362 1.7312064 -10.015712 0 1519600 -10.015726 -10.015726 -0.20457797 -0.1901278 -0.33189932 -0.091706776 -10.015726 0 1519700 -10.015726 -10.015726 -0.074405957 -0.083044253 -0.10317595 -0.036997666 -10.015726 0 1519800 -10.015726 -10.015726 -0.036794026 -0.061912569 -0.048216685 -0.00025282233 -10.015726 0 1519900 -10.015726 -10.015726 -0.021409058 -0.019684531 -0.019659877 -0.024882766 -10.015726 0 1520000 -10.015726 -10.015726 0.0056877734 0.008266024 0.0079472593 0.00085003702 -10.015726 0 1520100 -10.015726 -10.015726 -5.0510845e-05 -0.00016701048 -0.00017695858 0.00019243653 -10.015726 0 1520171 -10.015726 -10.015726 -1.092557e-07 -1.0514504e-05 1.016679e-05 1.9947361e-08 -10.015726 0 Loop time of 5.52865 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0154712755 -10.0157258746 -10.0157258746 Force two-norm initial, final = 0.0614766 1.48776e-07 Force max component initial, final = 0.0567175 3.67479e-08 Final line search alpha, max atom move = 0.5 1.8374e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3483 | 5.3483 | 5.3483 | 0.0 | 96.74 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.30 Comm | 0.04018 | 0.04018 | 0.04018 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.02 Other | | 0.1225 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 1520171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520171 -10.019572 -10.019572 -7.39137 5.6541761 -6.6507542 -21.177532 -10.019572 0 1520200 -10.019791 -10.019791 0.72667753 0.21568912 0.87291647 1.091427 -10.019791 0 1520300 -10.019814 -10.019814 -0.0080437553 0.046161098 0.16811651 -0.23840888 -10.019814 0 1520400 -10.019816 -10.019816 0.069972975 -0.02762428 0.029945279 0.20759793 -10.019816 0 1520500 -10.019817 -10.019817 -0.2059629 -0.22214685 -0.30078594 -0.09495591 -10.019817 0 1520600 -10.019819 -10.019819 0.003420731 -0.0076230157 0.0033687814 0.014516427 -10.019819 0 1520700 -10.019819 -10.019819 -0.045173007 -0.044343418 -0.039645857 -0.051529745 -10.019819 0 1520800 -10.019819 -10.019819 -0.00030805044 -0.0011275265 0.0072106593 -0.0070072841 -10.019819 0 1520900 -10.019819 -10.019819 0.0018552841 0.0076141358 -0.0021046409 5.6357298e-05 -10.019819 0 1521000 -10.019819 -10.019819 4.1032526e-05 -3.728276e-05 8.9558978e-05 7.0821361e-05 -10.019819 0 1521100 -10.019819 -10.019819 2.1600127e-06 9.8804596e-06 -5.0514135e-06 1.650992e-06 -10.019819 0 1521110 -10.019819 -10.019819 2.6710659e-05 -2.7304523e-05 2.2863667e-05 8.4572832e-05 -10.019819 0 Loop time of 7.40391 on 1 procs for 939 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 = -10.0195719751 -10.0198185757 -10.0198185757 Force two-norm initial, final = 0.0612584 2.4151e-07 Force max component initial, final = 0.0554923 2.21624e-07 Final line search alpha, max atom move = 1 2.21624e-07 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1688 | 7.1688 | 7.1688 | 0.0 | 96.82 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.24 Comm | 0.053354 | 0.053354 | 0.053354 | 0.0 | 0.72 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.02 Other | | 0.1624 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 1521110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521110 -10.023008 -10.023008 -5.963914 6.4190072 -7.1410111 -17.169738 -10.023008 0 1521200 -10.023175 -10.023175 0.81484606 0.89999815 0.89655335 0.6479867 -10.023175 0 1521300 -10.023176 -10.023176 -0.022084697 -0.041381509 0.019893128 -0.044765708 -10.023176 0 1521400 -10.023176 -10.023176 0.0036096477 -0.018781994 0.013913011 0.015697926 -10.023176 0 1521500 -10.023176 -10.023176 -0.0011322489 -0.00095142858 -0.000986394 -0.0014589242 -10.023176 0 1521600 -10.023176 -10.023176 -0.00022383536 -0.00042740516 -0.00045580309 0.00021170216 -10.023176 0 1521670 -10.023176 -10.023176 0.00037628176 0.00027587677 0.00028146378 0.00057150471 -10.023176 0 Loop time of 4.31229 on 1 procs for 560 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 = -10.0230078272 -10.0231758554 -10.0231758554 Force two-norm initial, final = 0.052525 1.82434e-06 Force max component initial, final = 0.0449779 1.49721e-06 Final line search alpha, max atom move = 1 1.49721e-06 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1728 | 4.1728 | 4.1728 | 0.0 | 96.76 Neigh | 0.011952 | 0.011952 | 0.011952 | 0.0 | 0.28 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 0.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.02 Other | | 0.09539 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1521670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521670 -10.024881 -10.024881 -3.2738106 6.8635281 -7.1170799 -9.56788 -10.024881 0 1521700 -10.02493 -10.02493 -0.0019073058 0.13963333 -0.059665376 -0.085689875 -10.02493 0 1521800 -10.024931 -10.024931 -0.21055106 -0.2271259 -0.20811347 -0.19641381 -10.024931 0 1521900 -10.024932 -10.024932 -0.076684363 -0.30985783 -0.019328448 0.099133192 -10.024932 0 1522000 -10.024932 -10.024932 -0.030841356 -0.016749329 -0.0089483323 -0.066826407 -10.024932 0 1522100 -10.024933 -10.024933 0.0017576495 -6.6524321e-05 -0.062989869 0.068329342 -10.024933 0 1522200 -10.024933 -10.024933 -0.0088459332 -0.0098540451 -0.0089835124 -0.0077002421 -10.024933 0 1522300 -10.024933 -10.024933 -0.0011843563 -0.00086064391 -0.0013699687 -0.0013224564 -10.024933 0 1522400 -10.024933 -10.024933 -0.00061841154 0.00056950821 0.0013813906 -0.0038061334 -10.024933 0 1522500 -10.024933 -10.024933 -2.3941181e-05 -0.00013147722 5.7881465e-05 1.772214e-06 -10.024933 0 1522600 -10.024933 -10.024933 4.1928271e-06 8.9109647e-06 -3.6703489e-06 7.3378656e-06 -10.024933 0 1522700 -10.024933 -10.024933 3.486288e-07 9.0916094e-06 -2.8352404e-06 -5.2104826e-06 -10.024933 0 1522731 -10.024933 -10.024933 -3.0502783e-11 1.4115758e-07 1.1906685e-07 -2.6031594e-07 -10.024933 0 Loop time of 8.27795 on 1 procs for 1061 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0248808517 -10.0249326183 -10.0249326183 Force two-norm initial, final = 0.0364558 2.75396e-09 Force max component initial, final = 0.0250585 6.81803e-10 Final line search alpha, max atom move = 0.5 3.40902e-10 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0319 | 8.0319 | 8.0319 | 0.0 | 97.03 Neigh | 0.0035822 | 0.0035822 | 0.0035822 | 0.0 | 0.04 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 0.71 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.02 Other | | 0.1817 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1522731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522731 -10.02429 -10.02429 1.2994089 7.1651708 -6.3586834 3.0917392 -10.02429 0 1522800 -10.024297 -10.024297 0.050135721 0.057251401 0.056452067 0.036703695 -10.024297 0 1522900 -10.024298 -10.024298 -0.00043665508 -0.0014333194 -0.0012684023 0.0013917565 -10.024298 0 1522959 -10.024298 -10.024298 -0.00085181057 -0.00075244698 -0.00065530938 -0.0011476754 -10.024298 0 Loop time of 1.77784 on 1 procs for 228 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 = -10.0242896844 -10.0242975218 -10.0242975218 Force two-norm initial, final = 0.0264255 4.26787e-06 Force max component initial, final = 0.0187636 3.00544e-06 Final line search alpha, max atom move = 1 3.00544e-06 Iterations, force evaluations = 228 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 0.71 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Other | | 0.04088 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522959 -10.02081 -10.02081 6.5941276 6.6450661 -4.9937169 18.131034 -10.02081 0 1523000 -10.020967 -10.020967 0.67271697 3.2802135 -2.1785415 0.91647885 -10.020967 0 1523100 -10.020975 -10.020975 -0.024906357 0.044260393 0.020533147 -0.13951261 -10.020975 0 1523200 -10.020977 -10.020977 -0.08650566 -0.06922597 -0.09467593 -0.09561508 -10.020977 0 1523300 -10.020977 -10.020977 -0.098998113 -0.14593738 -0.11026999 -0.040786968 -10.020977 0 1523400 -10.020977 -10.020977 -0.015312049 0.013735762 -0.059194628 -0.00047728145 -10.020977 0 1523500 -10.020977 -10.020977 -0.003153182 -0.0069808168 0.0073097299 -0.0097884592 -10.020977 0 1523600 -10.020977 -10.020977 0.0031353999 0.0011191442 0.0036191341 0.0046679214 -10.020977 0 1523700 -10.020977 -10.020977 -0.00011332449 -3.0693188e-05 -0.00012628705 -0.00018299324 -10.020977 0 1523800 -10.020977 -10.020977 -8.0096049e-06 2.0031603e-05 -3.365517e-05 -1.0405247e-05 -10.020977 0 1523900 -10.020977 -10.020977 -4.6098112e-07 2.090573e-06 -7.3128032e-07 -2.7422361e-06 -10.020977 0 1524000 -10.020977 -10.020977 -1.4968721e-09 -2.9310116e-09 6.7939448e-09 -8.3535496e-09 -10.020977 0 1524100 -10.020977 -10.020977 1.5105672e-10 9.020096e-10 9.7584373e-11 -5.4642381e-10 -10.020977 0 1524139 -10.020977 -10.020977 6.3116668e-10 3.7065626e-10 7.0751126e-10 8.1533253e-10 -10.020977 0 Loop time of 9.07906 on 1 procs for 1180 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 = -10.0208101827 -10.0209767812 -10.0209767812 Force two-norm initial, final = 0.053344 3.12694e-12 Force max component initial, final = 0.0474822 2.13511e-12 Final line search alpha, max atom move = 1 2.13511e-12 Iterations, force evaluations = 1180 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7963 | 8.7963 | 8.7963 | 0.0 | 96.89 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 0.15 Comm | 0.067417 | 0.067417 | 0.067417 | 0.0 | 0.74 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.02 Other | | 0.1997 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1524139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524139 -10.014904 -10.014904 11.601413 5.450868 -3.2872921 32.640663 -10.014904 0 1524200 -10.015363 -10.015363 -0.77550037 -1.1370302 -1.3710806 0.18160965 -10.015363 0 1524300 -10.015401 -10.015401 -0.0086879326 0.034714199 -0.1323183 0.071540306 -10.015401 0 1524400 -10.015401 -10.015401 0.0787878 0.10318537 0.065857789 0.06732024 -10.015401 0 1524500 -10.015401 -10.015401 -0.00073396174 0.00080934957 -0.0031627191 0.00015148435 -10.015401 0 1524600 -10.015401 -10.015401 -8.8934085e-05 -0.00025830493 -3.5379654e-05 2.6882326e-05 -10.015401 0 1524647 -10.015401 -10.015401 1.8255036e-05 7.6827138e-05 -5.9242466e-05 3.7180436e-05 -10.015401 0 Loop time of 3.9774 on 1 procs for 508 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 = -10.014904083 -10.0154013077 -10.0154013077 Force two-norm initial, final = 0.0891976 3.42118e-07 Force max component initial, final = 0.0854995 2.01325e-07 Final line search alpha, max atom move = 1 2.01325e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8342 | 3.8342 | 3.8342 | 0.0 | 96.40 Neigh | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.64 Comm | 0.029688 | 0.029688 | 0.029688 | 0.0 | 0.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Other | | 0.08724 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524647 -10.007629 -10.007629 14.695276 3.5138735 -1.8185157 42.390469 -10.007629 0 1524700 -10.008399 -10.008399 -0.94357508 -0.5279716 -1.1830918 -1.1196619 -10.008399 0 1524800 -10.008434 -10.008434 -0.4810952 -0.3154241 -0.61156075 -0.51630074 -10.008434 0 1524900 -10.008435 -10.008435 -0.01872911 -0.0025778845 -0.03537094 -0.018238504 -10.008435 0 1525000 -10.008435 -10.008435 -0.0026290188 0.024420971 -0.017154086 -0.015153942 -10.008435 0 1525100 -10.008435 -10.008435 0.0014314994 0.0036508735 -0.0049870952 0.0056307198 -10.008435 0 1525200 -10.008435 -10.008435 2.0768324e-05 -0.00011069124 0.00098877404 -0.00081577783 -10.008435 0 1525208 -10.008435 -10.008435 0.001259738 -0.00040824282 0.0029844186 0.0012030382 -10.008435 0 Loop time of 4.37482 on 1 procs for 561 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 = -10.007628621 -10.008435219 -10.008435219 Force two-norm initial, final = 0.114298 8.57675e-06 Force max component initial, final = 0.111081 7.82426e-06 Final line search alpha, max atom move = 1 7.82426e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2171 | 4.2171 | 4.2171 | 0.0 | 96.40 Neigh | 0.028037 | 0.028037 | 0.028037 | 0.0 | 0.64 Comm | 0.032924 | 0.032924 | 0.032924 | 0.0 | 0.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.03 Other | | 0.09549 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1525208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525208 -10.000016 -10.000016 16.21915 1.8833835 -0.6433371 47.417403 -10.000016 0 1525300 -10.000973 -10.000973 1.160705 0.76027671 1.4558872 1.2659512 -10.000973 0 1525400 -10.00098 -10.00098 -0.070289784 -0.10829677 -0.071844993 -0.030727589 -10.00098 0 1525500 -10.000981 -10.000981 -0.2761212 -0.32530959 -0.31054848 -0.19250553 -10.000981 0 1525600 -10.000983 -10.000983 -0.0027516813 -0.040614999 -0.0068266179 0.039186573 -10.000983 0 1525700 -10.000983 -10.000983 0.026393604 0.075423961 0.029700438 -0.025943586 -10.000983 0 1525800 -10.000983 -10.000983 -0.0022618657 -0.0032730437 -0.0043995623 0.00088700885 -10.000983 0 1525900 -10.000983 -10.000983 0.0029511 0.0028777587 0.0025722647 0.0034032765 -10.000983 0 1526000 -10.000983 -10.000983 1.2936245e-05 1.2346741e-05 1.0646639e-05 1.5815356e-05 -10.000983 0 1526100 -10.000983 -10.000983 -8.1571361e-09 -2.3729254e-08 -2.527321e-08 2.4531056e-08 -10.000983 0 1526119 -10.000983 -10.000983 5.8452181e-08 8.8754827e-08 7.9106366e-08 7.4953499e-09 -10.000983 0 Loop time of 7.0726 on 1 procs for 911 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 = -10.0000164186 -10.000983142 -10.000983142 Force two-norm initial, final = 0.127387 3.52728e-10 Force max component initial, final = 0.124315 2.32847e-10 Final line search alpha, max atom move = 1 2.32847e-10 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8236 | 6.8236 | 6.8236 | 0.0 | 96.48 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 0.53 Comm | 0.053265 | 0.053265 | 0.053265 | 0.0 | 0.75 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.157 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1526119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526119 -9.9927448 -9.9927448 15.822213 -0.087376911 -0.0012813264 47.555298 -9.9927448 0 1526200 -9.9936846 -9.9936846 0.2360843 -0.078325901 0.65782997 0.12874884 -9.9936846 0 1526300 -9.9937004 -9.9937004 0.3342758 0.75078717 0.15777087 0.094269344 -9.9937004 0 1526400 -9.9937009 -9.9937009 -0.022471453 0.10130189 -0.00099306149 -0.16772319 -9.9937009 0 1526500 -9.9937009 -9.9937009 0.0034797585 0.0046830009 0.0014158591 0.0043404156 -9.9937009 0 1526600 -9.9937009 -9.9937009 -0.0011360296 5.0999625e-06 -0.0017502477 -0.0016629409 -9.9937009 0 1526700 -9.9937009 -9.9937009 6.8839502e-05 8.8231526e-05 -1.1757915e-05 0.00013004489 -9.9937009 0 1526800 -9.9937009 -9.9937009 -9.9427123e-06 -1.355635e-05 1.1158572e-06 -1.7387644e-05 -9.9937009 0 1526837 -9.9937009 -9.9937009 -3.9456619e-10 -1.1243801e-07 -8.1892645e-08 1.9314696e-07 -9.9937009 0 Loop time of 5.64822 on 1 procs for 718 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 = -9.99274482073 -9.99370089887 -9.99370089887 Force two-norm initial, final = 0.127651 1.35598e-09 Force max component initial, final = 0.124746 5.06632e-10 Final line search alpha, max atom move = 0.5 2.53316e-10 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4435 | 5.4435 | 5.4435 | 0.0 | 96.38 Neigh | 0.03567 | 0.03567 | 0.03567 | 0.0 | 0.63 Comm | 0.044341 | 0.044341 | 0.044341 | 0.0 | 0.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.02 Other | | 0.1237 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 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 : 1526837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526837 -9.9861426 -9.9861426 14.699391 -1.3272449 0.31626274 45.109156 -9.9861426 0 1526900 -9.9869596 -9.9869596 0.12069193 0.22565495 -1.4888506 1.6252714 -9.9869596 0 1527000 -9.9869853 -9.9869853 -0.38966918 0.51431168 -0.38504177 -1.2982774 -9.9869853 0 1527100 -9.9869861 -9.9869861 -0.14587472 -0.061855355 -0.43516514 0.059396318 -9.9869861 0 1527200 -9.9869864 -9.9869864 -0.052908361 -0.2321199 0.11851652 -0.045121696 -9.9869864 0 1527300 -9.9869865 -9.9869865 -0.0043334447 -0.00060574593 -0.0061883277 -0.0062062604 -9.9869865 0 1527400 -9.9869865 -9.9869865 -0.0014242201 -0.0032162697 -0.0028177712 0.0017613806 -9.9869865 0 1527500 -9.9869865 -9.9869865 -8.2012991e-06 -1.8819142e-05 -7.8174036e-06 2.0326478e-06 -9.9869865 0 1527543 -9.9869865 -9.9869865 -8.1680038e-08 1.6503902e-07 -4.8929562e-07 7.9216487e-08 -9.9869865 0 Loop time of 5.47778 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98614255548 -9.98698649031 -9.98698649031 Force two-norm initial, final = 0.121102 9.94098e-08 Force max component initial, final = 0.118398 2.80012e-08 Final line search alpha, max atom move = 0.5 1.40006e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2839 | 5.2839 | 5.2839 | 0.0 | 96.46 Neigh | 0.032179 | 0.032179 | 0.032179 | 0.0 | 0.59 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.74 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.02 Other | | 0.1201 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1527543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527543 -9.9803544 -9.9803544 13.201572 -1.5419559 0.44804521 40.698626 -9.9803544 0 1527600 -9.9810219 -9.9810219 0.50846578 0.17902441 0.85384824 0.4925247 -9.9810219 0 1527700 -9.9810422 -9.9810422 -0.44859858 -0.71542998 -0.30917237 -0.3211934 -9.9810422 0 1527800 -9.9810425 -9.9810425 0.02892806 0.020930695 0.056805067 0.0090484168 -9.9810425 0 1527900 -9.9810425 -9.9810425 0.011109928 0.009642168 0.010541259 0.013146356 -9.9810425 0 1528000 -9.9810425 -9.9810425 -6.1769352e-06 1.7500801e-05 3.6206293e-07 -3.6393669e-05 -9.9810425 0 1528100 -9.9810425 -9.9810425 -2.800688e-06 -6.2797329e-06 -5.2436067e-06 3.1212757e-06 -9.9810425 0 1528200 -9.9810425 -9.9810425 4.2310776e-08 1.7518076e-08 2.7786296e-08 8.1627956e-08 -9.9810425 0 1528254 -9.9810425 -9.9810425 -1.1014057e-10 -4.2574908e-10 9.901651e-11 -3.689152e-12 -9.9810425 0 Loop time of 5.52794 on 1 procs for 711 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 = -9.98035438179 -9.98104249931 -9.98104249931 Force two-norm initial, final = 0.109294 1.39413e-12 Force max component initial, final = 0.10688 1.11874e-12 Final line search alpha, max atom move = 1 1.11874e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3356 | 5.3356 | 5.3356 | 0.0 | 96.52 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 0.53 Comm | 0.041426 | 0.041426 | 0.041426 | 0.0 | 0.75 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.02 Other | | 0.1205 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1528254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528254 -9.9754059 -9.9754059 11.277113 -2.0254194 0.50524445 35.351514 -9.9754059 0 1528300 -9.9759095 -9.9759095 -0.17522054 -0.41299154 0.55265607 -0.66532615 -9.9759095 0 1528400 -9.9759271 -9.9759271 -0.04865346 -0.045845647 0.046213287 -0.14632802 -9.9759271 0 1528500 -9.9759278 -9.9759278 0.034695017 0.021024503 -0.10900397 0.19206452 -9.9759278 0 1528600 -9.9759282 -9.9759282 0.046121496 0.18819039 0.027180628 -0.077006531 -9.9759282 0 1528700 -9.9759287 -9.9759287 0.00085863064 0.00094346822 0.0019965977 -0.00036417398 -9.9759287 0 1528800 -9.9759287 -9.9759287 -0.00047039916 -0.0033963608 -0.0014804862 0.0034656495 -9.9759287 0 1528900 -9.9759287 -9.9759287 -3.2407898e-05 -4.4965607e-05 2.0639147e-05 -7.2897235e-05 -9.9759287 0 1528960 -9.9759287 -9.9759287 -1.3779537e-09 -1.7052241e-07 1.3650092e-07 2.9887628e-08 -9.9759287 0 Loop time of 5.50275 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97540593853 -9.9759286726 -9.9759286726 Force two-norm initial, final = 0.0950297 8.60381e-09 Force max component initial, final = 0.0928859 2.66344e-09 Final line search alpha, max atom move = 0.5 1.33172e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3198 | 5.3198 | 5.3198 | 0.0 | 96.67 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 0.36 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 0.73 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.1222 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1528960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528960 -9.9712759 -9.9712759 9.4455393 -2.0627811 0.54164075 29.857758 -9.9712759 0 1529000 -9.9716265 -9.9716265 0.071279891 -0.16690059 2.3103584 -1.9296181 -9.9716265 0 1529100 -9.9716502 -9.9716502 0.12017192 0.05526428 0.25792034 0.047331128 -9.9716502 0 1529200 -9.9716513 -9.9716513 -0.057256962 -0.20384076 0.10707027 -0.075000393 -9.9716513 0 1529300 -9.9716514 -9.9716514 -0.0012578386 -0.0023923001 -0.0074690409 0.0060878254 -9.9716514 0 1529400 -9.9716514 -9.9716514 0.0026775202 0.0026970986 0.0040656186 0.0012698435 -9.9716514 0 1529500 -9.9716514 -9.9716514 -9.0280311e-05 -0.0011913628 0.00027791998 0.00064260188 -9.9716514 0 1529600 -9.9716514 -9.9716514 -0.00029069664 0.00057591022 -0.00082023361 -0.00062776652 -9.9716514 0 1529700 -9.9716514 -9.9716514 0.00020072284 -0.00018243587 0.00070813647 7.6467921e-05 -9.9716514 0 1529800 -9.9716514 -9.9716514 -1.9970232e-05 -2.3632951e-05 -2.3324974e-05 -1.295277e-05 -9.9716514 0 1529900 -9.9716514 -9.9716514 8.5210116e-08 1.9312107e-07 9.0278618e-08 -2.7769341e-08 -9.9716514 0 1529980 -9.9716514 -9.9716514 -5.1262381e-09 -4.0198863e-08 9.1443748e-09 1.5675773e-08 -9.9716514 0 Loop time of 7.96472 on 1 procs for 1020 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97127592687 -9.97165135161 -9.97165135161 Force two-norm initial, final = 0.0803192 1.16843e-10 Force max component initial, final = 0.078487 1.05717e-10 Final line search alpha, max atom move = 1 1.05717e-10 Iterations, force evaluations = 1020 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7136 | 7.7136 | 7.7136 | 0.0 | 96.85 Neigh | 0.016866 | 0.016866 | 0.016866 | 0.0 | 0.21 Comm | 0.057798 | 0.057798 | 0.057798 | 0.0 | 0.73 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.02 Other | | 0.175 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1529980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529980 -9.967939 -9.967939 7.5532146 -2.0325134 0.45908699 24.23307 -9.967939 0 1530000 -9.9681649 -9.9681649 -0.93948417 -3.487315 2.2815255 -1.612663 -9.9681649 0 1530100 -9.9681892 -9.9681892 -0.27814579 -0.40267646 -0.33664272 -0.095118171 -9.9681892 0 1530200 -9.9681894 -9.9681894 4.8140381e-05 -0.011909334 -0.019612158 0.031665913 -9.9681894 0 1530300 -9.9681895 -9.9681895 0.017346088 0.0024231126 0.0085632341 0.041051916 -9.9681895 0 1530400 -9.9681895 -9.9681895 0.0030187859 0.0034252407 0.0025233515 0.0031077654 -9.9681895 0 1530500 -9.9681895 -9.9681895 5.8101375e-05 -0.00040909364 8.1654758e-05 0.00050174301 -9.9681895 0 1530600 -9.9681895 -9.9681895 -7.962918e-05 -0.00010632128 -0.00015261519 2.0048935e-05 -9.9681895 0 1530697 -9.9681895 -9.9681895 -2.4515534e-08 4.2702895e-08 -6.724253e-08 -4.9006967e-08 -9.9681895 0 Loop time of 5.56295 on 1 procs for 717 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96793899564 -9.96818947231 -9.96818947231 Force two-norm initial, final = 0.0652635 7.93982e-09 Force max component initial, final = 0.0637266 1.48954e-09 Final line search alpha, max atom move = 0.5 7.44772e-10 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3863 | 5.3863 | 5.3863 | 0.0 | 96.82 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 0.23 Comm | 0.040542 | 0.040542 | 0.040542 | 0.0 | 0.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.02 Other | | 0.1224 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 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 : 1530697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530697 -9.9653568 -9.9653568 5.9289381 -1.4931469 0.46057792 18.819383 -9.9653568 0 1530700 -9.9653686 -9.9653686 4.2341827 2.2850628 1.7984809 8.6190043 -9.9653686 0 1530800 -9.9655096 -9.9655096 -0.00027117796 -0.0029233001 0.00095685955 0.0011529067 -9.9655096 0 1530900 -9.9655096 -9.9655096 0.0093160237 -0.022235645 0.002223674 0.047960042 -9.9655096 0 1531000 -9.9655096 -9.9655096 0.0068299922 0.023006039 0.012025426 -0.014541488 -9.9655096 0 1531100 -9.9655096 -9.9655096 -0.0033393008 -0.0073773731 0.0010981867 -0.0037387159 -9.9655096 0 1531200 -9.9655096 -9.9655096 -0.00025216415 -0.0018707446 0.0017636712 -0.00064941909 -9.9655096 0 1531274 -9.9655096 -9.9655096 -0.00048051203 -3.5698423e-05 -0.00088547144 -0.00052036621 -9.9655096 0 Loop time of 4.45004 on 1 procs for 577 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96535684152 -9.96550961587 -9.96550961587 Force two-norm initial, final = 0.0506692 3.05238e-06 Force max component initial, final = 0.0495063 2.32987e-06 Final line search alpha, max atom move = 1 2.32987e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3071 | 4.3071 | 4.3071 | 0.0 | 96.79 Neigh | 0.012118 | 0.012118 | 0.012118 | 0.0 | 0.27 Comm | 0.032464 | 0.032464 | 0.032464 | 0.0 | 0.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.02 Other | | 0.09757 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1531274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531274 -9.963502 -9.963502 3.9296145 -1.5329295 0.075937656 13.245835 -9.963502 0 1531300 -9.9635744 -9.9635744 -0.36331273 -0.41285089 -0.49798539 -0.17910192 -9.9635744 0 1531400 -9.963579 -9.963579 -0.085211727 -0.017566001 -0.15775073 -0.080318451 -9.963579 0 1531500 -9.9635796 -9.9635796 -0.24025933 -0.30497134 -0.30032997 -0.11547668 -9.9635796 0 1531600 -9.96358 -9.96358 -0.014664574 -0.058236731 -0.045960602 0.060203612 -9.96358 0 1531700 -9.9635804 -9.9635804 0.013746918 0.042296153 -0.049877058 0.048821658 -9.9635804 0 1531800 -9.9635804 -9.9635804 -0.0051337494 -0.0010559038 0.0030236977 -0.017369042 -9.9635804 0 1531900 -9.9635804 -9.9635804 -0.0011379417 0.0014205044 -0.0024084483 -0.0024258811 -9.9635804 0 1532000 -9.9635804 -9.9635804 0.0018641063 0.00096842246 0.0029343304 0.0016895661 -9.9635804 0 1532100 -9.9635804 -9.9635804 7.3585503e-07 7.3633959e-07 4.9397182e-06 -3.4684927e-06 -9.9635804 0 Loop time of 6.45171 on 1 procs for 826 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96350203621 -9.96358040949 -9.96358040949 Force two-norm initial, final = 0.0357951 2.85162e-08 Force max component initial, final = 0.0348537 1.3e-08 Final line search alpha, max atom move = 0.5 6.49999e-09 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.253 | 6.253 | 6.253 | 0.0 | 96.92 Neigh | 0.0090663 | 0.0090663 | 0.0090663 | 0.0 | 0.14 Comm | 0.047008 | 0.047008 | 0.047008 | 0.0 | 0.73 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.02 Other | | 0.1414 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1532100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532100 -9.9623522 -9.9623522 2.7458235 -0.55575612 0.24240958 8.5508169 -9.9623522 0 1532200 -9.9623837 -9.9623837 -0.071287388 0.03150397 -0.14441093 -0.10095521 -9.9623837 0 1532300 -9.9623838 -9.9623838 -0.041460208 -0.021785582 -0.030555587 -0.072039455 -9.9623838 0 1532400 -9.9623839 -9.9623839 -0.0008227391 0.0038229174 -0.0055446805 -0.0007464542 -9.9623839 0 1532500 -9.9623839 -9.9623839 -0.00081002855 -1.3115184e-05 -8.7198362e-05 -0.0023297721 -9.9623839 0 1532600 -9.9623839 -9.9623839 2.530675e-07 1.3885631e-06 -1.0120574e-06 3.8269675e-07 -9.9623839 0 1532641 -9.9623839 -9.9623839 1.5610447e-07 1.6431295e-06 -8.5143841e-07 -3.2337765e-07 -9.9623839 0 Loop time of 4.15157 on 1 procs for 541 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9623521689 -9.96238385075 -9.96238385075 Force two-norm initial, final = 0.0229862 5.63448e-09 Force max component initial, final = 0.0225038 4.32491e-09 Final line search alpha, max atom move = 1 4.32491e-09 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0226 | 4.0226 | 4.0226 | 0.0 | 96.89 Neigh | 0.006424 | 0.006424 | 0.006424 | 0.0 | 0.15 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 0.74 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.02 Other | | 0.09115 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1532641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532641 -9.9618935 -9.9618935 1.1402674 -0.13411619 0.11569841 3.43922 -9.9618935 0 1532700 -9.9618987 -9.9618987 -0.0061520089 -0.0046503147 -0.037236067 0.023430355 -9.9618987 0 1532800 -9.9618988 -9.9618988 0.00016620362 0.0005419178 0.0015780035 -0.0016213104 -9.9618988 0 1532900 -9.9618988 -9.9618988 0.0024777187 0.001762938 0.002877582 0.0027926362 -9.9618988 0 1533000 -9.9618988 -9.9618988 -2.6418965e-07 7.1785698e-05 6.5423488e-05 -0.00013800175 -9.9618988 0 1533017 -9.9618988 -9.9618988 -1.9176745e-06 -1.2722503e-05 9.1177063e-06 -2.1482269e-06 -9.9618988 0 Loop time of 2.86507 on 1 procs for 376 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 = -9.96189345562 -9.96189875416 -9.96189875416 Force two-norm initial, final = 0.00923853 5.26182e-08 Force max component initial, final = 0.00905238 3.34887e-08 Final line search alpha, max atom move = 0.5 1.67443e-08 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7754 | 2.7754 | 2.7754 | 0.0 | 96.87 Neigh | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 0.15 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.73 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.02 Other | | 0.06386 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1533017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533017 -9.9621113 -9.9621113 -0.50760709 -0.032231142 0.045132617 -1.5357228 -9.9621113 0 1533100 -9.9621123 -9.9621123 -0.0019149835 -0.00097514546 -0.00094814741 -0.0038216575 -9.9621123 0 1533200 -9.9621123 -9.9621123 0.0022208916 0.0024425155 0.0021010314 0.002119128 -9.9621123 0 1533273 -9.9621123 -9.9621123 9.2415944e-05 0.00027434902 0.00029771859 -0.00029481978 -9.9621123 0 Loop time of 1.94621 on 1 procs for 256 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 = -9.96211132592 -9.96211231202 -9.96211231202 Force two-norm initial, final = 0.00411416 1.85076e-06 Force max component initial, final = 0.00404239 7.83648e-07 Final line search alpha, max atom move = 1 7.83648e-07 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8891 | 1.8891 | 1.8891 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 0.71 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Other | | 0.04303 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1533273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533273 -9.9630118 -9.9630118 -1.7996864 0.72992408 -0.059699724 -6.0692836 -9.9630118 0 1533300 -9.9630279 -9.9630279 -0.053441632 -0.027113065 -0.060878783 -0.072333049 -9.9630279 0 1533400 -9.9630292 -9.9630292 0.022151192 0.02264695 0.019509935 0.024296691 -9.9630292 0 1533500 -9.9630292 -9.9630292 -0.014354768 0.024646535 -0.015830155 -0.051880684 -9.9630292 0 1533600 -9.9630292 -9.9630292 -0.0029612354 -0.012467705 -0.014740147 0.018324146 -9.9630292 0 1533700 -9.9630292 -9.9630292 0.00064510874 0.00064158477 0.00047212109 0.00082162034 -9.9630292 0 1533800 -9.9630292 -9.9630292 5.6322249e-05 9.4099819e-05 0.00014709773 -7.2230804e-05 -9.9630292 0 1533900 -9.9630292 -9.9630292 -2.5679607e-05 -2.7350219e-05 1.9390851e-05 -6.9079453e-05 -9.9630292 0 1533979 -9.9630292 -9.9630292 -7.7857306e-10 -1.8389168e-07 5.2807615e-07 -3.4652019e-07 -9.9630292 0 Loop time of 5.47696 on 1 procs for 706 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 = -9.96301184598 -9.96302923811 -9.96302923811 Force two-norm initial, final = 0.0164045 1.44424e-08 Force max component initial, final = 0.0159754 3.00029e-09 Final line search alpha, max atom move = 0.5 1.50014e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3128 | 5.3128 | 5.3128 | 0.0 | 97.00 Neigh | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.04 Comm | 0.039876 | 0.039876 | 0.039876 | 0.0 | 0.73 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.02 Other | | 0.1212 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1533979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533979 -9.9646068 -9.9646068 -3.3270122 0.86981421 -0.14136036 -10.709491 -9.9646068 0 1534000 -9.9646545 -9.9646545 -0.085409308 0.15917615 -0.060293544 -0.35511053 -9.9646545 0 1534100 -9.9646617 -9.9646617 -0.049088564 -0.010083311 -0.036397794 -0.10078459 -9.9646617 0 1534200 -9.9646617 -9.9646617 -0.0199497 -0.0052927568 -0.0095870385 -0.044969306 -9.9646617 0 1534300 -9.9646617 -9.9646617 -0.0017136835 0.00079112392 -0.001352458 -0.0045797163 -9.9646617 0 1534400 -9.9646617 -9.9646617 2.9031249e-05 2.008466e-05 8.3628945e-05 -1.661986e-05 -9.9646617 0 1534500 -9.9646617 -9.9646617 4.490737e-06 3.6768699e-06 4.9309899e-06 4.8643512e-06 -9.9646617 0 1534578 -9.9646617 -9.9646617 -1.5529326e-08 -1.1855158e-08 -2.2334767e-08 -1.2398053e-08 -9.9646617 0 Loop time of 4.6677 on 1 procs for 599 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 = -9.9646068088 -9.96466169289 -9.96466169289 Force two-norm initial, final = 0.0288337 8.47745e-11 Force max component initial, final = 0.0281868 5.87751e-11 Final line search alpha, max atom move = 1 5.87751e-11 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5228 | 4.5228 | 4.5228 | 0.0 | 96.90 Neigh | 0.0071397 | 0.0071397 | 0.0071397 | 0.0 | 0.15 Comm | 0.033661 | 0.033661 | 0.033661 | 0.0 | 0.72 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.1032 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1534578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534578 -9.9669161 -9.9669161 -4.680416 1.3666402 -0.33596698 -15.071921 -9.9669161 0 1534600 -9.9670148 -9.9670148 -0.073477033 0.024851883 0.025718614 -0.2710016 -9.9670148 0 1534700 -9.9670285 -9.9670285 0.50635264 0.55389124 0.47774511 0.48742157 -9.9670285 0 1534800 -9.9670288 -9.9670288 0.022360801 0.020909418 0.02532238 0.020850607 -9.9670288 0 1534900 -9.9670289 -9.9670289 0.015423157 0.011412619 0.008833518 0.026023333 -9.9670289 0 1535000 -9.9670289 -9.9670289 -0.011311871 -0.014331611 -0.016312084 -0.0032919175 -9.9670289 0 1535026 -9.9670289 -9.9670289 -0.0003601355 -0.00041459919 -0.0011583567 0.00049254941 -9.9670289 0 Loop time of 3.50363 on 1 procs for 448 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 = -9.96691612915 -9.96702886565 -9.96702886565 Force two-norm initial, final = 0.0406299 5.04755e-06 Force max component initial, final = 0.039662 3.0476e-06 Final line search alpha, max atom move = 1 3.0476e-06 Iterations, force evaluations = 448 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3933 | 3.3933 | 3.3933 | 0.0 | 96.85 Neigh | 0.008641 | 0.008641 | 0.008641 | 0.0 | 0.25 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.02 Other | | 0.07586 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1535026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535026 -9.9699758 -9.9699758 -6.0999312 1.5536061 -0.35562641 -19.497773 -9.9699758 0 1535100 -9.9701633 -9.9701633 -1.0416454 -0.10643202 -1.1918519 -1.8266523 -9.9701633 0 1535200 -9.9701668 -9.9701668 -0.16360463 -0.18621925 -0.18419374 -0.1204009 -9.9701668 0 1535300 -9.970167 -9.970167 0.028665974 -0.074147754 -0.044157237 0.20430291 -9.970167 0 1535400 -9.9701672 -9.9701672 -0.021175247 -0.028977653 -0.019239778 -0.01530831 -9.9701672 0 1535500 -9.9701672 -9.9701672 0.0054753463 0.0095939792 0.012877022 -0.0060449622 -9.9701672 0 1535600 -9.9701672 -9.9701672 -0.0028532722 -0.0063852186 -0.0031269645 0.00095236665 -9.9701672 0 1535700 -9.9701672 -9.9701672 3.5896702e-05 8.6975646e-05 8.203393e-05 -6.131947e-05 -9.9701672 0 1535747 -9.9701672 -9.9701672 -1.1463578e-06 1.8926888e-05 -1.8461301e-05 -3.9046602e-06 -9.9701672 0 Loop time of 5.61215 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96997579351 -9.97016721171 -9.97016721171 Force two-norm initial, final = 0.0525049 1.61354e-07 Force max component initial, final = 0.0512967 4.97785e-08 Final line search alpha, max atom move = 0.5 2.48892e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4249 | 5.4249 | 5.4249 | 0.0 | 96.66 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 0.35 Comm | 0.042064 | 0.042064 | 0.042064 | 0.0 | 0.75 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.02 Other | | 0.1247 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1535747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535747 -9.9738128 -9.9738128 -7.5722655 1.6760824 -0.448381 -23.944498 -9.9738128 0 1535800 -9.9740986 -9.9740986 0.18732722 1.5728224 0.20790245 -1.2187432 -9.9740986 0 1535900 -9.9741051 -9.9741051 -0.11857294 -0.20402543 -0.20240111 0.050707714 -9.9741051 0 1536000 -9.9741052 -9.9741052 0.017882869 0.018374631 0.02139444 0.013879536 -9.9741052 0 1536100 -9.9741052 -9.9741052 0.0037618939 0.02996068 -0.018235272 -0.00043972692 -9.9741052 0 1536172 -9.9741052 -9.9741052 -1.2196418e-05 -0.000202585 -0.00023793329 0.00040392904 -9.9741052 0 Loop time of 3.33301 on 1 procs for 425 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 = -9.9738127946 -9.97410521419 -9.97410521419 Force two-norm initial, final = 0.0644182 2.15487e-06 Force max component initial, final = 0.0629768 1.06238e-06 Final line search alpha, max atom move = 1 1.06238e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2172 | 3.2172 | 3.2172 | 0.0 | 96.52 Neigh | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.51 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 0.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.01 Other | | 0.07361 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536172 -9.9784622 -9.9784622 -9.0296925 1.628274 -0.5875103 -28.129841 -9.9784622 0 1536200 -9.9788296 -9.9788296 1.1010333 0.60613729 1.8060408 0.89092178 -9.9788296 0 1536300 -9.9788637 -9.9788637 0.56007153 1.1669414 0.77564288 -0.26236971 -9.9788637 0 1536400 -9.9788709 -9.9788709 -0.035275717 0.21864427 0.11957849 -0.44404991 -9.9788709 0 1536500 -9.9788728 -9.9788728 -0.14722466 0.094164358 0.031676427 -0.56751477 -9.9788728 0 1536600 -9.9788744 -9.9788744 -0.0037848455 -0.0016256912 -0.0021834169 -0.0075454286 -9.9788744 0 1536700 -9.9788744 -9.9788744 -0.0027787432 0.0036099943 -0.0043981139 -0.0075481099 -9.9788744 0 1536800 -9.9788744 -9.9788744 -1.7205702e-05 -2.4623578e-06 -6.2211282e-05 1.3056534e-05 -9.9788744 0 1536879 -9.9788744 -9.9788744 -1.8367275e-07 -9.691405e-07 1.9216479e-07 2.2595746e-07 -9.9788744 0 Loop time of 5.51788 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97846221456 -9.97887441447 -9.97887441447 Force two-norm initial, final = 0.0756211 4.1229e-08 Force max component initial, final = 0.0739574 8.53341e-09 Final line search alpha, max atom move = 0.5 4.2667e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3319 | 5.3319 | 5.3319 | 0.0 | 96.63 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.42 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.02 Other | | 0.1213 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1536879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536879 -9.9839361 -9.9839361 -10.270165 1.5486232 -0.47460748 -31.88451 -9.9839361 0 1536900 -9.9844086 -9.9844086 -7.740542 -9.2555972 -4.0906914 -9.8753375 -9.9844086 0 1537000 -9.9844728 -9.9844728 0.37138462 0.27974277 0.088744605 0.74566647 -9.9844728 0 1537100 -9.9844764 -9.9844764 -0.30540213 -0.34000403 -0.36790362 -0.20829875 -9.9844764 0 1537200 -9.984478 -9.984478 -0.48048476 -0.530415 -0.48333181 -0.42770747 -9.984478 0 1537300 -9.9844805 -9.9844805 0.023721023 0.016372016 0.047280381 0.0075106726 -9.9844805 0 1537400 -9.9844805 -9.9844805 -0.0010450343 -0.0031216865 0.0010623299 -0.0010757463 -9.9844805 0 1537500 -9.9844805 -9.9844805 -0.0005352685 -0.0021584494 0.00047849153 7.4152371e-05 -9.9844805 0 1537600 -9.9844805 -9.9844805 0.00060244588 -0.00052298661 0.0013311132 0.00099921103 -9.9844805 0 1537612 -9.9844805 -9.9844805 9.4626722e-05 0.00031669585 -5.667962e-05 2.3863942e-05 -9.9844805 0 Loop time of 5.69355 on 1 procs for 733 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 = -9.9839361336 -9.9844805078 -9.9844805078 Force two-norm initial, final = 0.0856737 9.78773e-07 Force max component initial, final = 0.0837924 8.31807e-07 Final line search alpha, max atom move = 1 8.31807e-07 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4845 | 5.4845 | 5.4845 | 0.0 | 96.33 Neigh | 0.03618 | 0.03618 | 0.03618 | 0.0 | 0.64 Comm | 0.044119 | 0.044119 | 0.044119 | 0.0 | 0.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.02 Other | | 0.1276 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1537612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537612 -9.9902072 -9.9902072 -11.478372 1.0956185 -0.32675315 -35.20398 -9.9902072 0 1537700 -9.9908825 -9.9908825 -0.36370617 -0.69587867 -2.0255959 1.6303561 -9.9908825 0 1537800 -9.9908849 -9.9908849 0.0065851217 0.048608279 0.021375452 -0.050228365 -9.9908849 0 1537900 -9.9908849 -9.9908849 -0.0003171983 -0.00067814781 -0.00039577405 0.00012232695 -9.9908849 0 1538000 -9.9908849 -9.9908849 -1.1093138e-05 8.7473347e-07 -3.6923623e-05 2.7694756e-06 -9.9908849 0 1538100 -9.9908849 -9.9908849 1.2335009e-06 9.3739604e-06 -3.8935709e-06 -1.7798868e-06 -9.9908849 0 1538137 -9.9908849 -9.9908849 -3.0920911e-06 -4.8154636e-06 -1.378138e-06 -3.0826718e-06 -9.9908849 0 Loop time of 4.05596 on 1 procs for 525 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 = -9.99020720816 -9.99088487866 -9.99088487866 Force two-norm initial, final = 0.0945232 1.54805e-08 Force max component initial, final = 0.0924704 1.26409e-08 Final line search alpha, max atom move = 1 1.26409e-08 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9089 | 3.9089 | 3.9089 | 0.0 | 96.37 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 0.67 Comm | 0.030463 | 0.030463 | 0.030463 | 0.0 | 0.75 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.02 Other | | 0.08876 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48360 ave 48360 max 48360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48360 Ave neighs/atom = 416.897 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 : 1538137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538137 -9.9971616 -9.9971616 -12.57975 0.28926628 -0.16334717 -37.865168 -9.9971616 0 1538200 -9.9979183 -9.9979183 1.5516902 1.5668375 1.6876281 1.4006051 -9.9979183 0 1538300 -9.9979532 -9.9979532 0.28012228 0.18703304 0.28328347 0.37005034 -9.9979532 0 1538400 -9.9979542 -9.9979542 -0.044883531 -0.084955101 -0.030246219 -0.019449274 -9.9979542 0 1538500 -9.9979544 -9.9979544 -0.015749152 -0.012080837 -0.0206444 -0.014522219 -9.9979544 0 1538600 -9.9979545 -9.9979545 -0.011107331 -0.042254044 0.0061932574 0.0027387941 -9.9979545 0 1538700 -9.9979545 -9.9979545 0.012254831 0.029352184 0.0015957379 0.0058165714 -9.9979545 0 1538800 -9.9979545 -9.9979545 -0.0056647359 -0.0089282083 -0.0028185946 -0.0052474049 -9.9979545 0 1538900 -9.9979545 -9.9979545 -0.001463612 0.00015538235 0.00040965059 -0.0049558691 -9.9979545 0 1539000 -9.9979545 -9.9979545 -0.00021659248 -0.00037588883 -0.0003385672 6.4678592e-05 -9.9979545 0 1539100 -9.9979545 -9.9979545 4.8655374e-05 2.09117e-05 2.8065589e-05 9.6988834e-05 -9.9979545 0 1539200 -9.9979545 -9.9979545 1.2174589e-06 1.1578921e-06 1.2751577e-06 1.2193268e-06 -9.9979545 0 1539203 -9.9979545 -9.9979545 6.238467e-10 7.1815437e-08 -6.5090197e-08 -4.8537003e-09 -9.9979545 0 Loop time of 8.25092 on 1 procs for 1066 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 = -9.99716157145 -9.99795448213 -9.99795448213 Force two-norm initial, final = 0.101592 1.50229e-09 Force max component initial, final = 0.0994071 3.4506e-10 Final line search alpha, max atom move = 0.5 1.7253e-10 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9774 | 7.9774 | 7.9774 | 0.0 | 96.69 Neigh | 0.029895 | 0.029895 | 0.029895 | 0.0 | 0.36 Comm | 0.060693 | 0.060693 | 0.060693 | 0.0 | 0.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.02 Other | | 0.1813 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1539203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539203 -10.004543 -10.004543 -12.964766 -0.71633533 0.13469553 -38.312657 -10.004543 0 1539300 -10.005376 -10.005376 0.16114684 0.3848036 -0.72659934 0.82523625 -10.005376 0 1539400 -10.00538 -10.00538 0.26536864 0.42010928 0.22596886 0.15002777 -10.00538 0 1539500 -10.005381 -10.005381 -0.010580565 0.078892531 -0.079313201 -0.031321026 -10.005381 0 1539600 -10.005382 -10.005382 0.0068734908 0.084040604 0.0055488994 -0.068969031 -10.005382 0 1539700 -10.005382 -10.005382 0.0098811787 0.017914283 0.065435711 -0.053706458 -10.005382 0 1539800 -10.005382 -10.005382 0.0067572747 0.023648026 0.0275702 -0.030946402 -10.005382 0 1539900 -10.005382 -10.005382 0.0059987304 0.028330731 0.010659917 -0.020994457 -10.005382 0 1540000 -10.005382 -10.005382 0.020766754 0.025560406 0.019780364 0.016959492 -10.005382 0 1540100 -10.005382 -10.005382 -0.0012686801 -0.0011403353 0.00088173061 -0.0035474358 -10.005382 0 1540187 -10.005382 -10.005382 0.00079216051 0.0010385292 0.00032136165 0.0010165907 -10.005382 0 Loop time of 7.64226 on 1 procs for 984 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 = -10.0045426843 -10.0053818491 -10.0053818491 Force two-norm initial, final = 0.10285 3.92578e-06 Force max component initial, final = 0.100524 2.72299e-06 Final line search alpha, max atom move = 1 2.72299e-06 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3931 | 7.3931 | 7.3931 | 0.0 | 96.74 Neigh | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.28 Comm | 0.055925 | 0.055925 | 0.055925 | 0.0 | 0.73 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.02 Other | | 0.17 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 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 : 1540187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540187 -10.011846 -10.011846 -12.409788 -2.0529615 1.1372227 -36.313626 -10.011846 0 1540200 -10.012463 -10.012463 1.883631 1.8361783 1.6039715 2.2107432 -10.012463 0 1540300 -10.012611 -10.012611 0.54845089 1.3054973 -0.36284428 0.70269965 -10.012611 0 1540400 -10.012614 -10.012614 -0.054231778 -0.12807078 0.13226204 -0.16688659 -10.012614 0 1540500 -10.012614 -10.012614 0.0018998985 0.0051667196 -0.0029996776 0.0035326536 -10.012614 0 1540600 -10.012614 -10.012614 0.0012067433 -0.0019164976 0.0018504928 0.0036862347 -10.012614 0 1540700 -10.012614 -10.012614 0.0029831268 0.00084211825 0.0032239508 0.0048833114 -10.012614 0 1540800 -10.012614 -10.012614 0.00032612496 -0.00045630971 0.00019601983 0.0012386648 -10.012614 0 1540893 -10.012614 -10.012614 -1.1260366e-07 -5.6067683e-06 3.4602127e-06 1.8087447e-06 -10.012614 0 Loop time of 5.54979 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0118456449 -10.0126136184 -10.0126136184 Force two-norm initial, final = 0.0976952 2.76955e-07 Force max component initial, final = 0.0952247 5.3791e-08 Final line search alpha, max atom move = 0.5 2.68955e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3581 | 5.3581 | 5.3581 | 0.0 | 96.55 Neigh | 0.028339 | 0.028339 | 0.028339 | 0.0 | 0.51 Comm | 0.041257 | 0.041257 | 0.041257 | 0.0 | 0.74 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.02 Other | | 0.121 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1540893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540893 -10.018277 -10.018277 -10.857568 -3.8132792 2.270432 -31.029856 -10.018277 0 1540900 -10.018651 -10.018651 -1.5756773 -2.3658258 -2.5284562 0.16725015 -10.018651 0 1541000 -10.018834 -10.018834 0.21839522 0.20525328 0.23085051 0.21908186 -10.018834 0 1541100 -10.018835 -10.018835 -0.015175221 -0.02519374 0.022465139 -0.042797062 -10.018835 0 1541200 -10.018835 -10.018835 0.0034216655 0.0026595596 0.0049983778 0.0026070591 -10.018835 0 1541300 -10.018835 -10.018835 -0.00013374623 -0.0013567589 0.0032420445 -0.0022865243 -10.018835 0 1541400 -10.018835 -10.018835 -3.6209326e-05 -8.0702031e-05 -5.9552268e-05 3.1626321e-05 -10.018835 0 1541436 -10.018835 -10.018835 -8.8593999e-06 -1.0566283e-05 -1.2881856e-05 -3.1300601e-06 -10.018835 0 Loop time of 4.24604 on 1 procs for 543 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 = -10.0182765493 -10.0188346665 -10.0188346665 Force two-norm initial, final = 0.0841271 4.51159e-08 Force max component initial, final = 0.0813267 3.37466e-08 Final line search alpha, max atom move = 1 3.37466e-08 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0954 | 4.0954 | 4.0954 | 0.0 | 96.45 Neigh | 0.024847 | 0.024847 | 0.024847 | 0.0 | 0.59 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 0.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.02 Other | | 0.09354 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 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 : 1541436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541436 -10.022863 -10.022863 -7.6883548 -5.4106989 3.9504414 -21.604807 -10.022863 0 1541500 -10.023116 -10.023116 -0.057908334 -1.1445788 -0.0063775373 0.97723137 -10.023116 0 1541600 -10.023125 -10.023125 -0.079392832 -0.13926307 -0.5849353 0.48601987 -10.023125 0 1541700 -10.023126 -10.023126 0.17406648 -0.03014868 0.4070815 0.1452666 -10.023126 0 1541800 -10.023127 -10.023127 0.056412978 0.045759625 0.10358723 0.019892078 -10.023127 0 1541900 -10.023127 -10.023127 0.00155861 -0.0028096819 0.002238734 0.0052467781 -10.023127 0 1542000 -10.023127 -10.023127 0.00045452579 -0.0027565906 0.0039580334 0.00016213454 -10.023127 0 1542100 -10.023127 -10.023127 0.00042525971 0.0042649249 -0.00023903728 -0.0027501085 -10.023127 0 1542147 -10.023127 -10.023127 6.8542449e-06 -3.8154328e-05 -4.3775796e-05 0.00010249286 -10.023127 0 Loop time of 5.66496 on 1 procs for 711 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 = -10.0228631745 -10.0231268177 -10.0231268177 Force two-norm initial, final = 0.0606019 5.73792e-07 Force max component initial, final = 0.0565998 2.68529e-07 Final line search alpha, max atom move = 0.5 1.34264e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.479 | 5.479 | 5.479 | 0.0 | 96.72 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.35 Comm | 0.041155 | 0.041155 | 0.041155 | 0.0 | 0.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.01 Other | | 0.1237 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1542147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542147 -10.024784 -10.024784 -3.2184804 -6.6858427 5.5758884 -8.545487 -10.024784 0 1542200 -10.024825 -10.024825 -0.0058202783 -0.15342569 0.34321218 -0.20724733 -10.024825 0 1542300 -10.024826 -10.024826 0.14069895 0.3984614 -0.01254796 0.036183414 -10.024826 0 1542400 -10.024826 -10.024826 -0.028547719 -0.10034435 0.012877612 0.0018235848 -10.024826 0 1542500 -10.024826 -10.024826 -0.022440172 -0.12304736 -0.017633755 0.0733606 -10.024826 0 1542600 -10.024827 -10.024827 0.003646727 0.0060319798 0.00048768699 0.0044205142 -10.024827 0 1542700 -10.024827 -10.024827 -0.00070795052 0.0018463641 -0.0024097248 -0.0015604908 -10.024827 0 1542800 -10.024827 -10.024827 -0.00015447682 0.0025682699 -0.0035446677 0.00051296744 -10.024827 0 1542853 -10.024827 -10.024827 -2.9465055e-06 -8.625753e-06 -9.9358676e-07 7.7982316e-07 -10.024827 0 Loop time of 5.45013 on 1 procs for 706 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 = -10.0247841445 -10.0248265357 -10.0248265357 Force two-norm initial, final = 0.0323552 6.63607e-07 Force max component initial, final = 0.0223809 1.7268e-07 Final line search alpha, max atom move = 0.5 8.63401e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2839 | 5.2839 | 5.2839 | 0.0 | 96.95 Neigh | 0.0070775 | 0.0070775 | 0.0070775 | 0.0 | 0.13 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.71 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.02 Other | | 0.1193 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1542853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542853 -10.02393 -10.02393 1.4380537 -7.5483375 7.0819869 4.7805119 -10.02393 0 1542900 -10.023946 -10.023946 -0.077795768 0.044691998 -0.18920152 -0.088877777 -10.023946 0 1543000 -10.023946 -10.023946 -0.061804077 -0.14141775 -0.0094198879 -0.034574588 -10.023946 0 1543100 -10.023946 -10.023946 -0.053956475 0.013065023 -0.12516686 -0.049767588 -10.023946 0 1543200 -10.023946 -10.023946 -0.027081272 -0.061707426 0.0036578801 -0.02319427 -10.023946 0 1543300 -10.023946 -10.023946 -0.0002545995 0.00016053349 -0.00046588996 -0.00045844203 -10.023946 0 1543400 -10.023946 -10.023946 -0.0002827009 0.00023203535 -0.0003211186 -0.00075901946 -10.023946 0 1543500 -10.023946 -10.023946 -0.00014267865 -0.00017215024 -1.5481984e-06 -0.00025433752 -10.023946 0 1543559 -10.023946 -10.023946 -1.7193122e-08 6.2162293e-09 -4.3521721e-08 -1.4273873e-08 -10.023946 0 Loop time of 5.52452 on 1 procs for 706 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 = -10.0239297492 -10.0239459583 -10.0239459583 Force two-norm initial, final = 0.0300007 9.96024e-09 Force max component initial, final = 0.0197671 2.43389e-09 Final line search alpha, max atom move = 0.5 1.21694e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3604 | 5.3604 | 5.3604 | 0.0 | 97.03 Neigh | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.04 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.02 Other | | 0.1218 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 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 : 1543559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543559 -10.021001 -10.021001 5.5057096 -7.3547264 7.8507577 16.021097 -10.021001 0 1543600 -10.021119 -10.021119 0.15606479 -1.0099638 0.6910465 0.78711163 -10.021119 0 1543700 -10.021127 -10.021127 0.29203183 0.40957957 0.0097373155 0.45677861 -10.021127 0 1543800 -10.02113 -10.02113 -0.060277184 -0.027891057 -0.13786081 -0.015079685 -10.02113 0 1543900 -10.021131 -10.021131 -0.0086417002 0.046327624 -0.073179594 0.00092686879 -10.021131 0 1544000 -10.021131 -10.021131 -0.027261334 -0.047424308 -0.0065169766 -0.027842717 -10.021131 0 1544100 -10.021131 -10.021131 0.031172905 0.050030157 0.014680514 0.028808044 -10.021131 0 1544200 -10.021131 -10.021131 -0.00097068484 0.010145679 -0.012559113 -0.00049862015 -10.021131 0 1544300 -10.021131 -10.021131 0.0038946734 0.006850717 7.1389267e-05 0.0047619138 -10.021131 0 1544400 -10.021131 -10.021131 0.0023652169 0.0036909354 0.00092136255 0.0024833526 -10.021131 0 1544500 -10.021131 -10.021131 7.330728e-07 9.5259059e-07 5.2277473e-07 7.238531e-07 -10.021131 0 1544600 -10.021131 -10.021131 7.6807395e-08 4.9951283e-08 1.1283453e-07 6.763637e-08 -10.021131 0 1544623 -10.021131 -10.021131 5.9083413e-11 1.4474485e-09 -1.1358658e-09 -1.343325e-10 -10.021131 0 Loop time of 8.36124 on 1 procs for 1064 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0210009652 -10.0211305755 -10.0211305755 Force two-norm initial, final = 0.0514056 1.76406e-11 Force max component initial, final = 0.0419571 3.79219e-12 Final line search alpha, max atom move = 0.5 1.8961e-12 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.107 | 8.107 | 8.107 | 0.0 | 96.96 Neigh | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 0.11 Comm | 0.059566 | 0.059566 | 0.059566 | 0.0 | 0.71 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.02 Other | | 0.1836 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 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 : 1544623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544623 -10.024507 -10.024507 -6.4351876 -1.1966067 -0.24626539 -17.862691 -10.024507 0 1544700 -10.024683 -10.024683 -0.0094914505 0.12984997 0.1590929 -0.31741722 -10.024683 0 1544800 -10.024685 -10.024685 -0.040503351 -0.074533571 -0.13176525 0.084788764 -10.024685 0 1544900 -10.024686 -10.024686 -0.021548483 0.072149421 -0.053904087 -0.082890782 -10.024686 0 1545000 -10.024687 -10.024687 0.15831834 0.18049819 0.27288752 0.021569316 -10.024687 0 1545100 -10.024687 -10.024687 0.0064484299 0.020169589 0.0081861731 -0.0090104728 -10.024687 0 1545200 -10.024687 -10.024687 0.0030392082 0.0033382954 0.0038549323 0.0019243969 -10.024687 0 1545300 -10.024687 -10.024687 0.0017493311 0.00025739521 0.0025675837 0.0024230143 -10.024687 0 1545367 -10.024687 -10.024687 -0.00017072697 0.00012169338 -9.0342395e-05 -0.00054353189 -10.024687 0 Loop time of 5.77084 on 1 procs for 744 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0245068776 -10.0246870255 -10.0246870255 Force two-norm initial, final = 0.0480841 1.51404e-06 Force max component initial, final = 0.0467886 1.42379e-06 Final line search alpha, max atom move = 1 1.42379e-06 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5904 | 5.5904 | 5.5904 | 0.0 | 96.87 Neigh | 0.010413 | 0.010413 | 0.010413 | 0.0 | 0.18 Comm | 0.04156 | 0.04156 | 0.04156 | 0.0 | 0.72 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.02 Other | | 0.1274 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545367 -10.021042 -10.021042 6.7523467 -7.4434005 8.6459548 19.054486 -10.021042 0 1545400 -10.021217 -10.021217 0.42924667 1.5269112 -0.022785642 -0.21638553 -10.021217 0 1545500 -10.021227 -10.021227 -0.3105349 0.18592103 -0.52507028 -0.59245545 -10.021227 0 1545600 -10.02123 -10.02123 0.0054945871 0.19186834 0.026352817 -0.20173739 -10.02123 0 1545700 -10.02123 -10.02123 -0.095893297 0.005989271 -0.11538215 -0.17828701 -10.02123 0 1545800 -10.021231 -10.021231 0.045976379 0.01743705 0.061574308 0.058917779 -10.021231 0 1545900 -10.021231 -10.021231 -0.0002224204 -0.00044429866 -0.0003557603 0.00013279775 -10.021231 0 1546000 -10.021231 -10.021231 -2.7955415e-06 -3.06565e-05 -2.092734e-05 4.3197215e-05 -10.021231 0 1546029 -10.021231 -10.021231 -5.0212303e-05 2.8895047e-05 -0.00014932184 -3.0210116e-05 -10.021231 0 Loop time of 5.20933 on 1 procs for 662 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0210420058 -10.021230543 -10.021230543 Force two-norm initial, final = 0.0592856 4.10269e-07 Force max component initial, final = 0.0498987 3.91067e-07 Final line search alpha, max atom move = 1 3.91067e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.046 | 5.046 | 5.046 | 0.0 | 96.86 Neigh | 0.01106 | 0.01106 | 0.01106 | 0.0 | 0.21 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1141 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546029 -10.017036 -10.017036 7.973707 -6.4244971 8.0303599 22.315258 -10.017036 0 1546100 -10.017278 -10.017278 -0.27442811 -0.23769549 -0.10648655 -0.47910228 -10.017278 0 1546200 -10.017281 -10.017281 -0.21833961 -0.29810314 -0.067423357 -0.28949234 -10.017281 0 1546300 -10.017281 -10.017281 -0.10832155 -0.095285433 -0.17480803 -0.054871186 -10.017281 0 1546400 -10.017281 -10.017281 -0.013665653 -0.010859213 -0.018077436 -0.01206031 -10.017281 0 1546500 -10.017281 -10.017281 0.0010638394 -0.0012584779 -8.1049263e-05 0.0045310453 -10.017281 0 1546600 -10.017281 -10.017281 0.00073596337 0.00093557214 0.00045156439 0.00082075358 -10.017281 0 1546700 -10.017281 -10.017281 1.2337701e-05 0.0001273684 -0.00010070002 1.0344723e-05 -10.017281 0 1546800 -10.017281 -10.017281 5.8184254e-06 -1.5812266e-06 -3.1059591e-06 2.2142462e-05 -10.017281 0 1546843 -10.017281 -10.017281 -7.1363583e-06 -1.6227646e-05 -1.3764189e-05 8.5827609e-06 -10.017281 0 Loop time of 6.42781 on 1 procs for 814 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 = -10.0170362403 -10.0172812381 -10.0172812381 Force two-norm initial, final = 0.0657111 6.29663e-08 Force max component initial, final = 0.058451 4.25241e-08 Final line search alpha, max atom move = 1 4.25241e-08 Iterations, force evaluations = 814 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2176 | 6.2176 | 6.2176 | 0.0 | 96.73 Neigh | 0.021242 | 0.021242 | 0.021242 | 0.0 | 0.33 Comm | 0.046526 | 0.046526 | 0.046526 | 0.0 | 0.72 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.02 Other | | 0.1412 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546843 -10.013204 -10.013204 7.5776633 -5.5219988 6.7913305 21.463658 -10.013204 0 1546900 -10.013429 -10.013429 0.21363389 -0.48402354 0.61397382 0.51095138 -10.013429 0 1547000 -10.013433 -10.013433 0.044298883 0.0063972561 0.094731759 0.031767633 -10.013433 0 1547100 -10.013433 -10.013433 0.075031903 0.12241493 0.065792524 0.036888252 -10.013433 0 1547200 -10.013433 -10.013433 0.077741368 -0.095173348 0.14979338 0.17860407 -10.013433 0 1547300 -10.013434 -10.013434 -0.0078339415 -0.0071785967 -0.012792081 -0.0035311464 -10.013434 0 1547400 -10.013434 -10.013434 -0.0020281939 0.010228961 -0.014303864 -0.0020096787 -10.013434 0 1547500 -10.013434 -10.013434 0.00051083585 0.0031211362 -0.0021553056 0.00056667693 -10.013434 0 1547600 -10.013434 -10.013434 0.00053995005 0.00073938531 0.0002318316 0.00064863323 -10.013434 0 1547700 -10.013434 -10.013434 -6.0989056e-05 -0.00026797397 0.00016306963 -7.8062819e-05 -10.013434 0 1547800 -10.013434 -10.013434 -5.8737026e-06 -6.9912207e-06 -1.0153114e-05 -4.7677327e-07 -10.013434 0 1547900 -10.013434 -10.013434 5.5530611e-10 -2.375059e-09 4.4157832e-09 -3.748059e-10 -10.013434 0 Loop time of 8.17085 on 1 procs for 1057 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 = -10.0132038459 -10.0134337108 -10.0134337108 Force two-norm initial, final = 0.0620867 1.88859e-10 Force max component initial, final = 0.0562357 3.85105e-11 Final line search alpha, max atom move = 0.5 1.92553e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.919 | 7.919 | 7.919 | 0.0 | 96.92 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 0.15 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.72 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.1793 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 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 : 1547900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547900 -10.009889 -10.009889 6.9878238 -4.1050086 5.6979168 19.370563 -10.009889 0 1548000 -10.010069 -10.010069 -0.1687678 -0.68988397 -0.30463782 0.48821839 -10.010069 0 1548100 -10.010069 -10.010069 -0.027299469 -0.011336512 0.021040011 -0.091601907 -10.010069 0 1548200 -10.010069 -10.010069 -1.5073058e-05 -0.00012144179 -0.00014757338 0.00022379599 -10.010069 0 1548300 -10.010069 -10.010069 -0.00032895583 -0.00029778349 -0.00030487076 -0.00038421323 -10.010069 0 1548400 -10.010069 -10.010069 -1.2805566e-05 -1.0391725e-05 -1.0788133e-05 -1.7236839e-05 -10.010069 0 1548479 -10.010069 -10.010069 -4.4682471e-07 -4.3376218e-07 -4.3170436e-07 -4.750076e-07 -10.010069 0 Loop time of 4.42063 on 1 procs for 579 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 = -10.0098889871 -10.0100688996 -10.0100688996 Force two-norm initial, final = 0.0551674 2.32074e-09 Force max component initial, final = 0.0507651 1.24483e-09 Final line search alpha, max atom move = 1 1.24483e-09 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2809 | 4.2809 | 4.2809 | 0.0 | 96.84 Neigh | 0.0090079 | 0.0090079 | 0.0090079 | 0.0 | 0.20 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 0.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.02 Other | | 0.09799 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548479 -10.00728 -10.00728 5.4487071 -3.2135389 4.2079771 15.351683 -10.00728 0 1548500 -10.007381 -10.007381 -0.95366605 0.45908772 -2.7633035 -0.55678238 -10.007381 0 1548600 -10.007391 -10.007391 -0.1267791 0.20104297 -0.34873274 -0.23264752 -10.007391 0 1548700 -10.007392 -10.007392 -0.098137604 -0.096561588 -0.12155579 -0.076295439 -10.007392 0 1548800 -10.007393 -10.007393 -0.016232331 0.034044618 0.045135096 -0.12787671 -10.007393 0 1548900 -10.007393 -10.007393 -0.0019048099 0.009412822 -0.011278495 -0.0038487562 -10.007393 0 1549000 -10.007393 -10.007393 -0.0025412783 0.0054126618 -0.0099164631 -0.0031200337 -10.007393 0 1549100 -10.007394 -10.007394 0.0012697862 0.0033538285 -0.00083118797 0.001286718 -10.007394 0 1549200 -10.007394 -10.007394 0.0010629716 0.00035423086 0.0014315559 0.001403128 -10.007394 0 1549300 -10.007394 -10.007394 3.244369e-05 -2.167953e-05 3.7156349e-05 8.185425e-05 -10.007394 0 1549400 -10.007394 -10.007394 -1.1508898e-06 -1.4430045e-06 -2.5706366e-06 5.6097185e-07 -10.007394 0 1549413 -10.007394 -10.007394 -2.0923355e-07 -3.9099183e-07 -8.8615683e-08 -1.4809314e-07 -10.007394 0 Loop time of 7.26762 on 1 procs for 934 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 = -10.0072796934 -10.007393506 -10.007393506 Force two-norm initial, final = 0.0434939 1.20349e-09 Force max component initial, final = 0.0402426 1.02519e-09 Final line search alpha, max atom move = 1 1.02519e-09 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0374 | 7.0374 | 7.0374 | 0.0 | 96.83 Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 0.21 Comm | 0.052442 | 0.052442 | 0.052442 | 0.0 | 0.72 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.1608 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 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 : 1549413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549413 -10.005457 -10.005457 3.877441 -2.0171823 2.8539902 10.795515 -10.005457 0 1549500 -10.005513 -10.005513 -0.28073404 -0.65292983 -0.055525057 -0.13374724 -10.005513 0 1549600 -10.005513 -10.005513 -0.036420259 -0.057365095 -0.050222288 -0.0016733934 -10.005513 0 1549700 -10.005513 -10.005513 -0.0015575555 0.01799448 0.016646495 -0.039313642 -10.005513 0 1549800 -10.005513 -10.005513 0.00015630465 0.00047256337 0.00013650848 -0.00014015791 -10.005513 0 1549900 -10.005513 -10.005513 1.4867782e-05 -0.00016645033 5.3662241e-05 0.00015739143 -10.005513 0 1550000 -10.005513 -10.005513 4.2922945e-06 2.2485627e-05 -1.0694914e-05 1.0861707e-06 -10.005513 0 1550024 -10.005513 -10.005513 8.950175e-08 6.6312997e-07 1.1275968e-07 -5.0738441e-07 -10.005513 0 Loop time of 4.82814 on 1 procs for 611 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0054567163 -10.0055132561 -10.0055132561 Force two-norm initial, final = 0.0303955 3.4128e-09 Force max component initial, final = 0.0283047 1.73896e-09 Final line search alpha, max atom move = 1 1.73896e-09 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6789 | 4.6789 | 4.6789 | 0.0 | 96.91 Neigh | 0.0084572 | 0.0084572 | 0.0084572 | 0.0 | 0.18 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 0.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.1051 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550024 -10.004467 -10.004467 2.2084752 -1.1828869 1.7659055 6.0424069 -10.004467 0 1550100 -10.004484 -10.004484 -0.049773935 -0.10451963 -0.042975328 -0.0018268447 -10.004484 0 1550200 -10.004484 -10.004484 -0.049806501 -0.040952757 -0.022334375 -0.08613237 -10.004484 0 1550300 -10.004484 -10.004484 -0.0022853644 -0.004886354 -0.016326232 0.014356493 -10.004484 0 1550400 -10.004484 -10.004484 -0.00012649868 -9.8104426e-05 -1.4971463e-05 -0.00026642015 -10.004484 0 1550482 -10.004484 -10.004484 -7.3165707e-06 8.4667763e-06 -2.1349033e-06 -2.8281585e-05 -10.004484 0 Loop time of 3.58273 on 1 procs for 458 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 = -10.0044668518 -10.0044842578 -10.0044842578 Force two-norm initial, final = 0.0171372 7.98334e-08 Force max component initial, final = 0.0158448 7.41616e-08 Final line search alpha, max atom move = 1 7.41616e-08 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4717 | 3.4717 | 3.4717 | 0.0 | 96.90 Neigh | 0.0047767 | 0.0047767 | 0.0047767 | 0.0 | 0.13 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 0.72 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.02 Other | | 0.07984 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1550482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550482 -10.004327 -10.004327 0.23233599 -0.39292179 0.20751155 0.88241821 -10.004327 0 1550500 -10.004328 -10.004328 -0.10710375 -0.014914264 -0.053145061 -0.25325192 -10.004328 0 1550600 -10.004328 -10.004328 -0.0030139563 -0.0047959762 -0.0011613003 -0.0030845924 -10.004328 0 1550700 -10.004328 -10.004328 0.003052552 0.0021969325 0.004118031 0.0028426923 -10.004328 0 1550800 -10.004328 -10.004328 -0.0016335276 -0.00095405557 -0.0014788622 -0.0024676649 -10.004328 0 1550900 -10.004328 -10.004328 -0.00049218139 -0.00086750082 -9.8597157e-05 -0.0005104462 -10.004328 0 1551000 -10.004328 -10.004328 -4.9944736e-06 1.4015791e-05 -2.5211061e-05 -3.7881506e-06 -10.004328 0 1551100 -10.004328 -10.004328 4.3476368e-06 4.6220295e-06 4.1408219e-06 4.2800589e-06 -10.004328 0 1551188 -10.004328 -10.004328 -1.3841711e-09 1.6212129e-09 -2.5193064e-09 -3.2544199e-09 -10.004328 0 Loop time of 5.52893 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0043274533 -10.0043278767 -10.0043278767 Force two-norm initial, final = 0.00264631 2.00153e-10 Force max component initial, final = 0.00231413 4.38714e-11 Final line search alpha, max atom move = 0.5 2.19357e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3676 | 5.3676 | 5.3676 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.71 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.02 Other | | 0.1208 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 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 : 1551188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551188 -10.005035 -10.005035 -1.349658 0.84904092 -0.99422225 -3.9037925 -10.005035 0 1551200 -10.005042 -10.005042 -0.084479252 0.022968275 -0.22485245 -0.051553581 -10.005042 0 1551300 -10.005043 -10.005043 -0.1066414 -0.14752205 -0.15423607 -0.018166091 -10.005043 0 1551400 -10.005043 -10.005043 0.0063055724 0.021103776 0.019150467 -0.021337525 -10.005043 0 1551500 -10.005043 -10.005043 -0.0047499309 -0.016506602 -0.015097048 0.017353858 -10.005043 0 1551600 -10.005043 -10.005043 0.00025892083 -5.7305897e-05 -7.5779985e-05 0.00090984836 -10.005043 0 1551700 -10.005043 -10.005043 -0.00023388887 5.1325101e-05 -0.00012839375 -0.00062459795 -10.005043 0 1551800 -10.005043 -10.005043 8.2445418e-05 4.0922047e-05 4.6271757e-05 0.00016014245 -10.005043 0 1551900 -10.005043 -10.005043 2.4585035e-05 5.707389e-05 3.0981156e-05 -1.4299942e-05 -10.005043 0 1552000 -10.005043 -10.005043 -3.3927862e-05 -4.6869971e-05 -2.8936092e-05 -2.5977524e-05 -10.005043 0 1552100 -10.005043 -10.005043 -1.0582915e-06 -1.8125615e-05 1.8989694e-05 -4.0389538e-06 -10.005043 0 1552200 -10.005043 -10.005043 1.0457127e-07 6.3167936e-07 -2.5401393e-07 -6.3951624e-08 -10.005043 0 1552300 -10.005043 -10.005043 1.936196e-08 -9.982951e-08 3.0286459e-08 1.2762893e-07 -10.005043 0 1552400 -10.005043 -10.005043 -2.7302307e-09 -2.6750781e-09 4.0140522e-09 -9.5296663e-09 -10.005043 0 1552500 -10.005043 -10.005043 -3.6721491e-10 -1.2950867e-09 -2.2254336e-10 4.1598538e-10 -10.005043 0 1552522 -10.005043 -10.005043 -1.0090574e-09 1.9759421e-10 -5.6041567e-10 -2.6643508e-09 -10.005043 0 Loop time of 10.4969 on 1 procs for 1334 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0050352993 -10.0050429709 -10.0050429709 Force two-norm initial, final = 0.0110237 7.19288e-12 Force max component initial, final = 0.0102377 6.98734e-12 Final line search alpha, max atom move = 1 6.98734e-12 Iterations, force evaluations = 1334 2661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.189 | 10.189 | 10.189 | 0.0 | 97.06 Neigh | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.02 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 0.71 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.02 Other | | 0.2294 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552522 -10.006584 -10.006584 -3.0216206 1.8066302 -2.248686 -8.622806 -10.006584 0 1552600 -10.006622 -10.006622 0.3489576 0.00011022166 0.48778355 0.55897902 -10.006622 0 1552700 -10.006622 -10.006622 -0.0088401589 0.0032885413 -0.012014484 -0.017794534 -10.006622 0 1552800 -10.006622 -10.006622 -0.0011033918 -0.00170515 -0.0020041321 0.00039910685 -10.006622 0 1552900 -10.006622 -10.006622 -6.3338814e-06 2.0232126e-05 6.4376084e-05 -0.00010360985 -10.006622 0 1552909 -10.006622 -10.006622 1.6408752e-05 5.3753026e-06 -2.0869134e-05 6.4720086e-05 -10.006622 0 Loop time of 2.94559 on 1 procs for 387 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0065841544 -10.0066218238 -10.0066218238 Force two-norm initial, final = 0.0243396 1.95677e-07 Force max component initial, final = 0.0226122 1.69723e-07 Final line search alpha, max atom move = 0.5 8.48614e-08 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8518 | 2.8518 | 2.8518 | 0.0 | 96.82 Neigh | 0.006319 | 0.006319 | 0.006319 | 0.0 | 0.21 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.73 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.02 Other | | 0.06529 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1552909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552909 -10.00894 -10.00894 -4.5984433 2.4740148 -3.4410509 -12.828294 -10.00894 0 1553000 -10.009026 -10.009026 0.13425741 0.11480066 0.095204347 0.19276722 -10.009026 0 1553100 -10.009026 -10.009026 -0.0043820941 -0.0028599787 0.001881504 -0.012167808 -10.009026 0 1553200 -10.009026 -10.009026 -0.028489976 -0.0397636 -0.021610769 -0.024095558 -10.009026 0 1553300 -10.009026 -10.009026 0.0025720706 0.0031473557 0.002785996 0.0017828602 -10.009026 0 1553400 -10.009026 -10.009026 0.00015188532 0.0025579241 0.00032035264 -0.0024226207 -10.009026 0 1553500 -10.009026 -10.009026 -9.6669633e-05 -0.00010909572 -3.5533434e-05 -0.00014537975 -10.009026 0 1553600 -10.009026 -10.009026 -2.3109605e-05 -2.0638872e-05 -9.0307947e-05 4.1618003e-05 -10.009026 0 1553616 -10.009026 -10.009026 -3.125472e-07 -2.4784589e-07 -4.0237885e-07 -2.8741686e-07 -10.009026 0 Loop time of 5.50638 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0089399045 -10.0090263165 -10.0090263165 Force two-norm initial, final = 0.0361812 3.38196e-08 Force max component initial, final = 0.0336366 7.69433e-09 Final line search alpha, max atom move = 0.5 3.84717e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3305 | 5.3305 | 5.3305 | 0.0 | 96.81 Neigh | 0.014617 | 0.014617 | 0.014617 | 0.0 | 0.27 Comm | 0.039729 | 0.039729 | 0.039729 | 0.0 | 0.72 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.01 Other | | 0.1205 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 1553616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553616 -10.012025 -10.012025 -5.7064465 3.5460617 -4.5465677 -16.118833 -10.012025 0 1553700 -10.012166 -10.012166 0.37929501 0.13536745 0.47504912 0.52746845 -10.012166 0 1553800 -10.012167 -10.012167 -0.05508866 0.11568995 -0.13502154 -0.14593439 -10.012167 0 1553900 -10.012168 -10.012168 -0.074035372 -0.23978163 0.056932095 -0.039256584 -10.012168 0 1554000 -10.012169 -10.012169 -0.18776748 -0.13950792 -0.27848562 -0.1453089 -10.012169 0 1554100 -10.012169 -10.012169 0.061649078 0.10090314 0.047135034 0.036909057 -10.012169 0 1554200 -10.012169 -10.012169 -0.012143915 -0.013595305 -0.012021524 -0.010814916 -10.012169 0 1554300 -10.012169 -10.012169 0.005553281 0.0030033567 0.0077398346 0.0059166516 -10.012169 0 1554400 -10.012169 -10.012169 0.0014276905 0.0040317456 -0.00060356429 0.00085489019 -10.012169 0 1554500 -10.012169 -10.012169 -6.6884475e-05 -7.9622853e-05 7.7960808e-06 -0.00012882665 -10.012169 0 1554518 -10.012169 -10.012169 -7.4610764e-06 -3.4364074e-05 1.4222658e-05 -2.2418132e-06 -10.012169 0 Loop time of 7.13203 on 1 procs for 902 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0120245224 -10.0121694619 -10.0121694619 Force two-norm initial, final = 0.0458727 1.08667e-07 Force max component initial, final = 0.042257 9.00617e-08 Final line search alpha, max atom move = 1 9.00617e-08 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9149 | 6.9149 | 6.9149 | 0.0 | 96.96 Neigh | 0.0079885 | 0.0079885 | 0.0079885 | 0.0 | 0.11 Comm | 0.051337 | 0.051337 | 0.051337 | 0.0 | 0.72 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.1565 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 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 : 1554518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554518 -10.015686 -10.015686 -6.6641476 4.4916574 -5.6841163 -18.799984 -10.015686 0 1554600 -10.015884 -10.015884 0.048191239 -0.043931114 0.07060515 0.11789968 -10.015884 0 1554700 -10.015885 -10.015885 -0.070132506 -0.094090648 -0.087694558 -0.028612312 -10.015885 0 1554800 -10.015885 -10.015885 0.014303213 0.034346615 0.13383255 -0.12526952 -10.015885 0 1554900 -10.015885 -10.015885 0.034519109 0.12003905 0.029929694 -0.046411414 -10.015885 0 1555000 -10.015885 -10.015885 -0.00021320317 3.0280463e-05 -0.0004049307 -0.00026495929 -10.015885 0 1555100 -10.015885 -10.015885 -4.9294834e-06 8.3717022e-07 -1.0831416e-05 -4.7942049e-06 -10.015885 0 1555200 -10.015885 -10.015885 3.0642423e-07 9.3361844e-07 -1.7750265e-06 1.7606807e-06 -10.015885 0 1555224 -10.015885 -10.015885 4.1199016e-10 1.4103773e-08 -2.4272266e-08 1.1404464e-08 -10.015885 0 Loop time of 5.44909 on 1 procs for 706 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 = -10.0156858542 -10.0158848861 -10.0158848861 Force two-norm initial, final = 0.0539647 6.24134e-09 Force max component initial, final = 0.0492747 1.67326e-09 Final line search alpha, max atom move = 0.5 8.36631e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.267 | 5.267 | 5.267 | 0.0 | 96.66 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.40 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 0.74 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.02 Other | | 0.1192 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 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 : 1555224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555224 -10.019648 -10.019648 -7.194795 5.2836053 -6.8013306 -20.06666 -10.019648 0 1555300 -10.019871 -10.019871 0.029559991 0.038639183 -0.0035818114 0.0536226 -10.019871 0 1555400 -10.019876 -10.019876 -0.00026191717 -0.025637281 0.015611278 0.0092402513 -10.019876 0 1555500 -10.019876 -10.019876 0.0036612104 0.0095882685 0.010030673 -0.0086353102 -10.019876 0 1555600 -10.019876 -10.019876 -0.0099386557 -0.00058260778 -0.036898077 0.0076647171 -10.019876 0 1555700 -10.019876 -10.019876 -0.0047524231 -0.006777946 -0.0023792253 -0.0051000981 -10.019876 0 1555800 -10.019876 -10.019876 -0.0013017679 0.0033150762 -0.0022930382 -0.0049273418 -10.019876 0 1555900 -10.019876 -10.019876 0.00054390591 0.00098264756 0.00056574053 8.3329649e-05 -10.019876 0 1555945 -10.019876 -10.019876 -9.6060588e-08 5.8427979e-06 -1.9053161e-05 1.2922182e-05 -10.019876 0 Loop time of 5.61319 on 1 procs for 721 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 = -10.0196475172 -10.019876056 -10.019876056 Force two-norm initial, final = 0.0584388 1.18398e-07 Force max component initial, final = 0.0525809 4.99162e-08 Final line search alpha, max atom move = 0.5 2.49581e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4344 | 5.4344 | 5.4344 | 0.0 | 96.81 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 0.25 Comm | 0.041285 | 0.041285 | 0.041285 | 0.0 | 0.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.1224 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555945 -10.023428 -10.023428 -6.8079356 6.3970346 -7.5768114 -19.24403 -10.023428 0 1556000 -10.023628 -10.023628 0.089787633 0.036707107 0.11973282 0.11292297 -10.023628 0 1556100 -10.023632 -10.023632 -0.064036893 -0.10451566 -0.05663118 -0.030963838 -10.023632 0 1556200 -10.023633 -10.023633 -0.04665544 -0.015450564 -0.14767984 0.023164085 -10.023633 0 1556300 -10.023633 -10.023633 0.02702472 0.022760914 0.023448189 0.034865056 -10.023633 0 1556400 -10.023633 -10.023633 -0.013015112 0.016245761 -0.036830786 -0.01846031 -10.023633 0 1556500 -10.023633 -10.023633 -0.00016134021 -0.0011088261 0.0028595533 -0.0022347478 -10.023633 0 1556600 -10.023633 -10.023633 5.8432041e-05 4.6693403e-06 2.6726435e-05 0.00014390035 -10.023633 0 1556654 -10.023633 -10.023633 5.0209043e-08 2.8345378e-06 2.8716446e-06 -5.5555553e-06 -10.023633 0 Loop time of 5.47046 on 1 procs for 709 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0234277287 -10.0236334439 -10.0236334439 Force two-norm initial, final = 0.0578073 3.08333e-08 Force max component initial, final = 0.0504116 1.45543e-08 Final line search alpha, max atom move = 0.5 7.27714e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2896 | 5.2896 | 5.2896 | 0.0 | 96.69 Neigh | 0.020161 | 0.020161 | 0.020161 | 0.0 | 0.37 Comm | 0.039925 | 0.039925 | 0.039925 | 0.0 | 0.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.1198 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 1556654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556654 -10.026289 -10.026289 -4.9433579 7.328008 -8.0617267 -14.096355 -10.026289 0 1556700 -10.026403 -10.026403 -0.47242566 0.15270251 -0.62634011 -0.94363939 -10.026403 0 1556800 -10.026406 -10.026406 0.072413915 0.023366798 0.096912217 0.096962729 -10.026406 0 1556900 -10.026406 -10.026406 0.0017337648 -0.0018226305 -0.008590568 0.015614493 -10.026406 0 1557000 -10.026406 -10.026406 0.0016688284 0.0034757407 0.00010561979 0.0014251248 -10.026406 0 1557100 -10.026406 -10.026406 -1.09839e-05 1.0455312e-05 -1.1228845e-05 -3.2178168e-05 -10.026406 0 1557126 -10.026406 -10.026406 -0.0001440418 0.0003209964 -0.00019315919 -0.00055996262 -10.026406 0 Loop time of 3.68565 on 1 procs for 472 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 = -10.0262892654 -10.0264059263 -10.0264059263 Force two-norm initial, final = 0.0474092 1.7684e-06 Force max component initial, final = 0.0369175 1.46659e-06 Final line search alpha, max atom move = 1 1.46659e-06 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 96.65 Neigh | 0.014578 | 0.014578 | 0.014578 | 0.0 | 0.40 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 0.74 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.02 Other | | 0.08094 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1557126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557126 -10.02729 -10.02729 -1.6040356 7.9529602 -7.9262905 -4.8387766 -10.02729 0 1557200 -10.027308 -10.027308 0.00059085945 -0.1446817 0.10829823 0.038156045 -10.027308 0 1557300 -10.027308 -10.027308 -0.0058556898 0.0073012604 -0.016432644 -0.008435686 -10.027308 0 1557377 -10.027308 -10.027308 -0.00030962766 -0.00012338165 -0.00034357447 -0.00046192685 -10.027308 0 Loop time of 1.97152 on 1 procs for 251 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.027290261 -10.0273075697 -10.0273075697 Force two-norm initial, final = 0.0321461 1.89994e-06 Force max component initial, final = 0.0208246 1.20957e-06 Final line search alpha, max atom move = 1 1.20957e-06 Iterations, force evaluations = 251 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.907 | 1.907 | 1.907 | 0.0 | 96.73 Neigh | 0.0068159 | 0.0068159 | 0.0068159 | 0.0 | 0.35 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 0.73 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Other | | 0.04305 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1557377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557377 -10.0256 -10.0256 3.2736279 8.1884401 -6.9909663 8.6234098 -10.0256 0 1557400 -10.025638 -10.025638 0.035602661 0.95852127 -0.47303469 -0.37867859 -10.025638 0 1557500 -10.025642 -10.025642 -0.14878745 -0.14994987 -0.1592855 -0.13712697 -10.025642 0 1557600 -10.025642 -10.025642 -0.0028002969 -0.0073582444 -0.0072485894 0.0062059431 -10.025642 0 1557700 -10.025642 -10.025642 0.0021066294 -0.0014977422 -0.0030532427 0.010870873 -10.025642 0 1557800 -10.025642 -10.025642 0.0011142214 0.0030119854 -0.00105644 0.0013871188 -10.025642 0 1557900 -10.025642 -10.025642 0.0003247453 0.00059540289 6.9563683e-05 0.00030926932 -10.025642 0 1558000 -10.025642 -10.025642 9.8020556e-07 2.2885529e-06 -9.7641936e-08 7.4970574e-07 -10.025642 0 1558100 -10.025642 -10.025642 -6.2744217e-08 -9.7730373e-08 -2.1236962e-08 -6.9265317e-08 -10.025642 0 1558200 -10.025642 -10.025642 -4.9786781e-09 -1.6192066e-09 -8.8166759e-09 -4.5001519e-09 -10.025642 0 1558300 -10.025642 -10.025642 -4.0401161e-10 -5.7070889e-10 -2.4822934e-10 -3.9309659e-10 -10.025642 0 1558379 -10.025642 -10.025642 -1.7278244e-10 -3.0769275e-10 -4.7110199e-11 -1.6354436e-10 -10.025642 0 Loop time of 7.79511 on 1 procs for 1002 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0255999042 -10.0256419847 -10.0256419847 Force two-norm initial, final = 0.0364878 9.57596e-13 Force max component initial, final = 0.0225789 8.05599e-13 Final line search alpha, max atom move = 1 8.05599e-13 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5643 | 7.5643 | 7.5643 | 0.0 | 97.04 Neigh | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.03 Comm | 0.055474 | 0.055474 | 0.055474 | 0.0 | 0.71 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.02 Other | | 0.1719 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1558379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558379 -10.021037 -10.021037 8.6994409 7.5730143 -5.4102218 23.93553 -10.021037 0 1558400 -10.021287 -10.021287 -0.70400712 -0.61725072 -0.30689769 -1.1878729 -10.021287 0 1558500 -10.021317 -10.021317 -0.54133906 -0.94716444 -0.25568891 -0.42116384 -10.021317 0 1558600 -10.021321 -10.021321 0.16556768 -0.089681692 0.3044078 0.28197693 -10.021321 0 1558700 -10.021321 -10.021321 -0.022283264 -0.091893062 0.016617421 0.0084258496 -10.021321 0 1558800 -10.021321 -10.021321 -0.02829837 -0.044201215 -0.0097444126 -0.030949481 -10.021321 0 1558900 -10.021321 -10.021321 -0.0027462106 -0.0012734106 -0.0049524969 -0.0020127243 -10.021321 0 1559000 -10.021321 -10.021321 -0.00042060601 -0.00056867253 -0.00038573833 -0.00030740717 -10.021321 0 1559100 -10.021321 -10.021321 2.0344603e-07 2.7338586e-05 -2.2817546e-05 -3.9107025e-06 -10.021321 0 Loop time of 5.64608 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0210365732 -10.0213214166 -10.0213214166 Force two-norm initial, final = 0.0687589 1.05563e-07 Force max component initial, final = 0.0626777 7.16056e-08 Final line search alpha, max atom move = 0.5 3.58028e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4596 | 5.4596 | 5.4596 | 0.0 | 96.70 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 0.36 Comm | 0.041576 | 0.041576 | 0.041576 | 0.0 | 0.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.1236 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48553 ave 48553 max 48553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48553 Ave neighs/atom = 418.56 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 : 1559100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559100 -10.014306 -10.014306 13.300353 6.0786334 -3.63368 37.456105 -10.014306 0 1559200 -10.014952 -10.014952 1.0262093 1.998536 2.8956204 -1.8155285 -10.014952 0 1559300 -10.014957 -10.014957 0.090581209 0.221226 -0.21866937 0.26918699 -10.014957 0 1559400 -10.014957 -10.014957 0.027147583 0.15979396 -0.12400815 0.045656934 -10.014957 0 1559500 -10.014957 -10.014957 0.017565895 0.0015717315 0.026266272 0.024859681 -10.014957 0 1559600 -10.014957 -10.014957 -0.0058711442 0.017170163 -0.015473013 -0.019310583 -10.014957 0 1559700 -10.014957 -10.014957 -0.0022961293 -0.0070288654 -0.00030529947 0.00044577686 -10.014957 0 1559800 -10.014957 -10.014957 0.0004284901 0.00069301126 0.0002049849 0.00038747415 -10.014957 0 1559900 -10.014957 -10.014957 9.1760904e-06 1.9128249e-05 -0.00014472169 0.00015312171 -10.014957 0 1560000 -10.014957 -10.014957 -6.2802539e-09 -1.3805151e-08 -3.0502325e-08 2.5466714e-08 -10.014957 0 1560100 -10.014957 -10.014957 -2.9984446e-10 -8.3455295e-10 -6.0898573e-10 5.4400531e-10 -10.014957 0 1560125 -10.014957 -10.014957 -2.526367e-10 -1.3302239e-10 -8.006177e-11 -5.4482593e-10 -10.014957 0 Loop time of 8.12853 on 1 procs for 1025 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 = -10.0143063112 -10.0149568553 -10.0149568553 Force two-norm initial, final = 0.102279 1.5667e-12 Force max component initial, final = 0.0981109 1.42695e-12 Final line search alpha, max atom move = 1 1.42695e-12 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8734 | 7.8734 | 7.8734 | 0.0 | 96.86 Neigh | 0.016942 | 0.016942 | 0.016942 | 0.0 | 0.21 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 0.71 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.02 Other | | 0.1786 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 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 : 1560125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560125 -10.006532 -10.006532 15.945029 3.9019194 -2.100887 46.034053 -10.006532 0 1560200 -10.007447 -10.007447 0.60683098 0.48777831 0.42446776 0.90824685 -10.007447 0 1560300 -10.007471 -10.007471 0.0059903345 -0.0072869428 0.018049241 0.0072087051 -10.007471 0 1560400 -10.007471 -10.007471 -0.0078294735 -0.12424917 0.041512928 0.059247823 -10.007471 0 1560500 -10.007471 -10.007471 0.0082638241 0.0037070619 0.013016407 0.0080680035 -10.007471 0 1560600 -10.007471 -10.007471 -0.018828666 -0.026889923 -0.015541979 -0.014054097 -10.007471 0 1560700 -10.007471 -10.007471 0.0036799178 0.0029970983 0.0039167602 0.0041258947 -10.007471 0 1560800 -10.007471 -10.007471 -0.00084528476 0.00034567171 -0.0011833683 -0.0016981577 -10.007471 0 1560831 -10.007471 -10.007471 -3.6732065e-06 -9.2491086e-08 -1.9425183e-06 -8.9846102e-06 -10.007471 0 Loop time of 5.53196 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0065318248 -10.0074708478 -10.0074708478 Force two-norm initial, final = 0.124153 3.53357e-07 Force max component initial, final = 0.120632 8.99116e-08 Final line search alpha, max atom move = 0.5 4.49558e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3386 | 5.3386 | 5.3386 | 0.0 | 96.50 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 0.56 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 0.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.1209 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1560831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560831 -9.9986738 -9.9986738 16.877282 1.9908057 -0.93494051 49.57598 -9.9986738 0 1560900 -9.9997095 -9.9997095 -0.34522319 -0.64389046 0.2696694 -0.6614485 -9.9997095 0 1561000 -9.9997258 -9.9997258 -0.025930661 -0.04482761 -0.050689022 0.017724648 -9.9997258 0 1561100 -9.9997261 -9.9997261 0.027034378 0.0048594433 0.040416907 0.035826784 -9.9997261 0 1561200 -9.9997262 -9.9997262 -0.021610063 -0.034597963 -0.024595656 -0.0056365715 -9.9997262 0 1561300 -9.9997262 -9.9997262 0.0011010661 0.00096400742 0.00021018713 0.0021290037 -9.9997262 0 1561362 -9.9997262 -9.9997262 -0.00010442805 0.00021118345 -0.0013046776 0.00078021005 -9.9997262 0 Loop time of 4.1209 on 1 procs for 531 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99867379896 -9.99972617022 -9.99972617022 Force two-norm initial, final = 0.133212 4.3005e-06 Force max component initial, final = 0.129983 3.4226e-06 Final line search alpha, max atom move = 1 3.4226e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9651 | 3.9651 | 3.9651 | 0.0 | 96.22 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 0.82 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 0.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.08973 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561362 -9.9913018 -9.9913018 16.22661 0.076616037 -0.26285975 48.866073 -9.9913018 0 1561400 -9.9922264 -9.9922264 -1.4287494 -2.1674476 -0.50541648 -1.6133841 -9.9922264 0 1561500 -9.9922936 -9.9922936 0.12857331 0.52777759 0.22569782 -0.36775548 -9.9922936 0 1561600 -9.9922983 -9.9922983 0.47319957 0.38084056 0.17074886 0.86800928 -9.9922983 0 1561700 -9.9923002 -9.9923002 -0.34427384 -0.33646168 -0.11849509 -0.57786474 -9.9923002 0 1561800 -9.9923023 -9.9923023 0.02032921 -0.0054953752 -0.15954764 0.22603064 -9.9923023 0 1561900 -9.9923024 -9.9923024 -0.012331831 -0.010016652 -0.01964651 -0.0073323304 -9.9923024 0 1562000 -9.9923024 -9.9923024 -0.00074539223 0.001597016 0.0009449007 -0.0047780934 -9.9923024 0 1562100 -9.9923024 -9.9923024 -0.00045552406 -0.00050550662 -0.00061783353 -0.00024323203 -9.9923024 0 1562200 -9.9923024 -9.9923024 -1.0108136e-06 -4.0929567e-06 -1.8693549e-05 1.9754065e-05 -9.9923024 0 1562300 -9.9923024 -9.9923024 1.6231703e-06 8.0206256e-07 -3.3415025e-07 4.4015985e-06 -9.9923024 0 1562400 -9.9923024 -9.9923024 1.066828e-06 9.1677526e-07 9.9718724e-07 1.2865215e-06 -9.9923024 0 1562500 -9.9923024 -9.9923024 -3.206935e-09 2.7382692e-07 -7.3550928e-08 -2.098968e-07 -9.9923024 0 1562542 -9.9923024 -9.9923024 1.9106382e-08 1.6858522e-08 3.5069897e-08 5.3907276e-09 -9.9923024 0 Loop time of 9.23735 on 1 procs for 1180 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 = -9.99130177582 -9.9923024216 -9.9923024216 Force two-norm initial, final = 0.131168 1.06388e-10 Force max component initial, final = 0.128197 9.20523e-11 Final line search alpha, max atom move = 1 9.20523e-11 Iterations, force evaluations = 1180 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9237 | 8.9237 | 8.9237 | 0.0 | 96.60 Neigh | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.42 Comm | 0.067704 | 0.067704 | 0.067704 | 0.0 | 0.73 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.02 Other | | 0.2058 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562542 -9.9846725 -9.9846725 14.918724 -1.1740893 0.1383428 45.791918 -9.9846725 0 1562600 -9.985518 -9.985518 0.48073905 0.69734149 0.73246253 0.012413132 -9.985518 0 1562700 -9.9855334 -9.9855334 0.032183708 -0.53028847 0.00586044 0.62097915 -9.9855334 0 1562800 -9.9855356 -9.9855356 -0.15934178 -0.20784266 0.08077339 -0.35095606 -9.9855356 0 1562900 -9.9855373 -9.9855373 -0.013136881 0.012079654 -0.043126154 -0.0083641444 -9.9855373 0 1563000 -9.9855379 -9.9855379 -0.0049257668 -0.0010294208 -0.028681954 0.014934074 -9.9855379 0 1563100 -9.9855379 -9.9855379 -0.031393345 -0.0051051425 -0.019682768 -0.069392126 -9.9855379 0 1563200 -9.9855379 -9.9855379 0.0020611664 -0.0032199298 0.016959613 -0.0075561836 -9.9855379 0 1563300 -9.9855379 -9.9855379 8.3065207e-05 7.2952607e-05 0.0014654692 -0.0012892262 -9.9855379 0 1563400 -9.9855379 -9.9855379 7.4811013e-06 1.5447692e-05 -2.1466392e-05 2.8462004e-05 -9.9855379 0 1563431 -9.9855379 -9.9855379 1.4735984e-07 5.0510254e-07 1.121908e-06 -1.184931e-06 -9.9855379 0 Loop time of 6.92325 on 1 procs for 889 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98467248055 -9.98553793476 -9.98553793476 Force two-norm initial, final = 0.122918 1.11365e-08 Force max component initial, final = 0.120203 3.11032e-09 Final line search alpha, max atom move = 0.5 1.55516e-09 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6934 | 6.6934 | 6.6934 | 0.0 | 96.68 Neigh | 0.024902 | 0.024902 | 0.024902 | 0.0 | 0.36 Comm | 0.050679 | 0.050679 | 0.050679 | 0.0 | 0.73 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.02 Other | | 0.153 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1563431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563431 -9.9789032 -9.9789032 13.12347 -1.7147603 0.26851421 40.816656 -9.9789032 0 1563500 -9.9795857 -9.9795857 -0.085127658 -0.11381705 -0.1503896 0.0088236712 -9.9795857 0 1563600 -9.9795946 -9.9795946 -0.0094201861 0.01866608 -0.021567098 -0.02535954 -9.9795946 0 1563700 -9.9795949 -9.9795949 -0.017923359 -0.098283186 0.064691645 -0.020178535 -9.9795949 0 1563800 -9.979595 -9.979595 -0.001687782 -0.0016421288 -0.0012853629 -0.0021358543 -9.979595 0 1563900 -9.979595 -9.979595 -0.00045862075 -0.0013580731 -0.00098963817 0.00097184902 -9.979595 0 1563977 -9.979595 -9.979595 8.3334492e-05 0.00018881835 -8.2573799e-05 0.00014375892 -9.979595 0 Loop time of 4.28732 on 1 procs for 546 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97890323645 -9.97959495402 -9.97959495402 Force two-norm initial, final = 0.109637 6.61961e-07 Force max component initial, final = 0.107204 4.96221e-07 Final line search alpha, max atom move = 1 4.96221e-07 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1339 | 4.1339 | 4.1339 | 0.0 | 96.42 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 0.62 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 0.75 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Other | | 0.09396 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 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 : 1563977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563977 -9.9739806 -9.9739806 11.33501 -1.9144437 0.44806229 35.471412 -9.9739806 0 1564000 -9.9744419 -9.9744419 0.7206305 0.37888777 1.4568485 0.32615523 -9.9744419 0 1564100 -9.9745042 -9.9745042 0.0016151472 0.0016212481 -0.0051702974 0.0083944909 -9.9745042 0 1564200 -9.9745045 -9.9745045 -0.00066530324 0.015152176 0.0046286069 -0.021776693 -9.9745045 0 1564300 -9.9745046 -9.9745046 6.0864429e-05 -2.5288468e-05 -0.00103035 0.0012382318 -9.9745046 0 1564400 -9.9745046 -9.9745046 3.3127442e-05 -3.7098993e-06 4.0218346e-05 6.287388e-05 -9.9745046 0 1564448 -9.9745046 -9.9745046 -2.8498675e-06 1.4518971e-06 -7.0183419e-06 -2.9831578e-06 -9.9745046 0 Loop time of 3.68286 on 1 procs for 471 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97398057017 -9.97450458286 -9.97450458286 Force two-norm initial, final = 0.0953288 3.30596e-08 Force max component initial, final = 0.0932129 1.84506e-08 Final line search alpha, max atom move = 0.5 9.22529e-09 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5464 | 3.5464 | 3.5464 | 0.0 | 96.30 Neigh | 0.026912 | 0.026912 | 0.026912 | 0.0 | 0.73 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 0.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Other | | 0.08108 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1564448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564448 -9.9698864 -9.9698864 9.4072095 -1.9957957 0.39545691 29.821967 -9.9698864 0 1564500 -9.970248 -9.970248 -0.28668447 -0.512139 -0.25021328 -0.097701133 -9.970248 0 1564600 -9.9702599 -9.9702599 -0.28960221 -0.20255482 -0.52020109 -0.14605071 -9.9702599 0 1564700 -9.97026 -9.97026 0.0013331742 0.005551158 0.0036101451 -0.0051617805 -9.97026 0 1564800 -9.97026 -9.97026 -0.00023639805 1.5802131e-05 -0.00037325757 -0.0003517387 -9.97026 0 1564803 -9.97026 -9.97026 5.2035616e-08 4.807856e-07 1.7826956e-06 -2.1073743e-06 -9.97026 0 Loop time of 2.81667 on 1 procs for 355 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 = -9.96988638202 -9.97026000071 -9.97026000071 Force two-norm initial, final = 0.0802058 5.73286e-07 Force max component initial, final = 0.0784033 1.0794e-07 Final line search alpha, max atom move = 0.5 5.397e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7185 | 2.7185 | 2.7185 | 0.0 | 96.51 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 0.54 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.01 Other | | 0.06159 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1564803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564803 -9.9665836 -9.9665836 7.440202 -2.0014845 0.218134 24.103956 -9.9665836 0 1564900 -9.9668303 -9.9668303 0.056910583 0.03897874 0.092986361 0.038766649 -9.9668303 0 1565000 -9.9668313 -9.9668313 -0.013419826 0.040243274 0.019822192 -0.10032494 -9.9668313 0 1565100 -9.9668313 -9.9668313 0.0076859108 0.010043464 0.010736313 0.0022779557 -9.9668313 0 1565200 -9.9668313 -9.9668313 -0.0013907664 -0.0041183787 -0.0023458767 0.0022919563 -9.9668313 0 1565300 -9.9668313 -9.9668313 1.1045153e-05 8.8104958e-05 -0.00017698394 0.00012201444 -9.9668313 0 1565318 -9.9668313 -9.9668313 2.2226261e-06 1.7148163e-06 9.7287405e-06 -4.7756785e-06 -9.9668313 0 Loop time of 3.97882 on 1 procs for 515 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9665835598 -9.96683127962 -9.96683127962 Force two-norm initial, final = 0.0649067 6.9737e-08 Force max component initial, final = 0.0633956 2.5595e-08 Final line search alpha, max atom move = 1 2.5595e-08 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.852 | 3.852 | 3.852 | 0.0 | 96.81 Neigh | 0.01037 | 0.01037 | 0.01037 | 0.0 | 0.26 Comm | 0.029035 | 0.029035 | 0.029035 | 0.0 | 0.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.02 Other | | 0.08669 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1565318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565318 -9.9640315 -9.9640315 5.8487868 -1.4684209 0.29838392 18.716398 -9.9640315 0 1565400 -9.9641815 -9.9641815 0.0074815057 -0.15393123 -0.020181302 0.19655705 -9.9641815 0 1565500 -9.9641823 -9.9641823 -0.15199455 -0.080158155 -0.17584575 -0.19997974 -9.9641823 0 1565600 -9.9641824 -9.9641824 -0.0059154917 -0.035789539 0.088426527 -0.070383463 -9.9641824 0 1565700 -9.9641824 -9.9641824 0.0062638884 0.0044178644 -0.007592704 0.021966505 -9.9641824 0 1565800 -9.9641824 -9.9641824 2.8007587e-05 -0.0021078414 -0.00064327321 0.0028351374 -9.9641824 0 1565900 -9.9641824 -9.9641824 -2.8589707e-05 -6.9941509e-05 -4.9128064e-05 3.3300452e-05 -9.9641824 0 1566000 -9.9641824 -9.9641824 -4.2787347e-06 -4.2845429e-06 -6.8893402e-06 -1.6623209e-06 -9.9641824 0 1566005 -9.9641824 -9.9641824 1.2596157e-05 1.4049951e-05 9.110534e-06 1.4627986e-05 -9.9641824 0 Loop time of 5.30291 on 1 procs for 687 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 = -9.96403154463 -9.96418237638 -9.96418237638 Force two-norm initial, final = 0.0503807 5.87377e-08 Force max component initial, final = 0.0492418 3.84857e-08 Final line search alpha, max atom move = 1 3.84857e-08 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1316 | 5.1316 | 5.1316 | 0.0 | 96.77 Neigh | 0.013313 | 0.013313 | 0.013313 | 0.0 | 0.25 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.73 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.1184 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1566005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566005 -9.9621993 -9.9621993 4.019257 -1.4090095 0.25224006 13.214541 -9.9621993 0 1566100 -9.9622769 -9.9622769 -0.06042746 -0.0069582234 -0.012177663 -0.16214649 -9.9622769 0 1566200 -9.962277 -9.962277 0.029886659 0.03359237 0.030511055 0.025556553 -9.962277 0 1566289 -9.962277 -9.962277 -4.5452404e-05 0.00035516374 0.0007502349 -0.0012417558 -9.962277 0 Loop time of 2.1945 on 1 procs for 284 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96219926397 -9.96227700392 -9.96227700392 Force two-norm initial, final = 0.0356785 4.63573e-06 Force max component initial, final = 0.0347758 3.26786e-06 Final line search alpha, max atom move = 1 3.26786e-06 Iterations, force evaluations = 284 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1176 | 2.1176 | 2.1176 | 0.0 | 96.49 Neigh | 0.011412 | 0.011412 | 0.011412 | 0.0 | 0.52 Comm | 0.016257 | 0.016257 | 0.016257 | 0.0 | 0.74 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Other | | 0.04888 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1566289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566289 -9.9610664 -9.9610664 2.5204637 -0.72398939 0.059356562 8.226024 -9.9610664 0 1566300 -9.9610904 -9.9610904 0.48495969 0.87763529 0.37952998 0.1977138 -9.9610904 0 1566400 -9.9610967 -9.9610967 0.0021171668 0.060687766 -0.030394766 -0.0239415 -9.9610967 0 1566500 -9.9610967 -9.9610967 -0.020192371 -0.0024309403 -0.0045899443 -0.053556229 -9.9610967 0 1566600 -9.9610967 -9.9610967 -0.0064493458 -0.012889998 0.002422856 -0.0088808957 -9.9610967 0 1566700 -9.9610967 -9.9610967 -0.0002572009 -0.00064351325 -0.00020975897 8.1669529e-05 -9.9610967 0 1566800 -9.9610967 -9.9610967 -4.8519484e-05 -1.9600195e-05 -1.5833289e-05 -0.00011012497 -9.9610967 0 1566900 -9.9610967 -9.9610967 2.6633576e-07 2.5263655e-06 1.4713962e-06 -3.1987545e-06 -9.9610967 0 1566982 -9.9610967 -9.9610967 -6.1740867e-09 -1.2017121e-08 -1.8972895e-09 -4.6078494e-09 -9.9610967 0 Loop time of 5.35772 on 1 procs for 693 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96106641645 -9.96109674092 -9.96109674092 Force two-norm initial, final = 0.0221635 4.46307e-11 Force max component initial, final = 0.0216519 3.16346e-11 Final line search alpha, max atom move = 0.5 1.58173e-11 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1946 | 5.1946 | 5.1946 | 0.0 | 96.96 Neigh | 0.0064824 | 0.0064824 | 0.0064824 | 0.0 | 0.12 Comm | 0.038578 | 0.038578 | 0.038578 | 0.0 | 0.72 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.02 Other | | 0.1171 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1566982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566982 -9.9606197 -9.9606197 1.1488746 -0.073910083 0.053306969 3.467227 -9.9606197 0 1567000 -9.9606242 -9.9606242 0.0038802192 0.028372015 -0.024151155 0.0074197973 -9.9606242 0 1567100 -9.9606247 -9.9606247 0.0020451433 -0.021816262 0.014689527 0.013262165 -9.9606247 0 1567200 -9.9606248 -9.9606248 0.0045162207 -0.015447231 0.038762896 -0.0097670029 -9.9606248 0 1567300 -9.9606248 -9.9606248 0.02406214 0.00053829947 0.056908973 0.014739149 -9.9606248 0 1567400 -9.9606249 -9.9606249 0.0044551055 -0.0047465296 -0.0042000762 0.022311922 -9.9606249 0 1567500 -9.9606249 -9.9606249 0.0046120634 0.010626157 0.0043774567 -0.0011674234 -9.9606249 0 1567600 -9.9606249 -9.9606249 -0.008167735 -0.0041295278 -0.0088703579 -0.011503319 -9.9606249 0 1567700 -9.9606249 -9.9606249 -0.0014705721 -0.0021942467 -0.00082052427 -0.0013969453 -9.9606249 0 1567800 -9.9606249 -9.9606249 7.035414e-05 0.00015941176 -3.914822e-05 9.0798876e-05 -9.9606249 0 1567840 -9.9606249 -9.9606249 -3.4130054e-05 4.2820971e-05 -0.00012396623 -2.1244901e-05 -9.9606249 0 Loop time of 6.5218 on 1 procs for 858 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96061968777 -9.96062487489 -9.96062487489 Force two-norm initial, final = 0.00929711 3.50227e-07 Force max component initial, final = 0.00912727 3.2635e-07 Final line search alpha, max atom move = 1 3.2635e-07 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3257 | 6.3257 | 6.3257 | 0.0 | 96.99 Neigh | 0.004652 | 0.004652 | 0.004652 | 0.0 | 0.07 Comm | 0.046482 | 0.046482 | 0.046482 | 0.0 | 0.71 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.02 Other | | 0.1437 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567840 -9.9608425 -9.9608425 -0.5205178 0.018361469 0.036225246 -1.6161401 -9.9608425 0 1567900 -9.9608436 -9.9608436 0.031591519 0.025571247 0.027995438 0.041207871 -9.9608436 0 1568000 -9.9608436 -9.9608436 -0.001828972 -0.00084729798 -0.0052088386 0.00056922054 -9.9608436 0 1568100 -9.9608436 -9.9608436 0.0021994157 -0.0016512271 0.0030295935 0.0052198807 -9.9608436 0 1568200 -9.9608436 -9.9608436 -0.00060572701 -0.00023002783 -0.00023993459 -0.0013472186 -9.9608436 0 1568300 -9.9608436 -9.9608436 0.0018070296 0.0019423003 0.00037108997 0.0031076985 -9.9608436 0 1568400 -9.9608436 -9.9608436 -0.0002433511 -0.0018346961 0.00010434736 0.0010002955 -9.9608436 0 1568466 -9.9608436 -9.9608436 -0.0002152008 -7.7079446e-05 -0.00030484475 -0.00026367821 -9.9608436 0 Loop time of 4.89097 on 1 procs for 626 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96084252938 -9.96084359559 -9.96084359559 Force two-norm initial, final = 0.00432557 1.08356e-06 Force max component initial, final = 0.00425462 8.02509e-07 Final line search alpha, max atom move = 1 8.02509e-07 Iterations, force evaluations = 626 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7472 | 4.7472 | 4.7472 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.108 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1568466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568466 -9.9617397 -9.9617397 -1.8990466 0.59298948 -0.13892902 -6.1512004 -9.9617397 0 1568500 -9.9617567 -9.9617567 0.020372508 0.041998399 0.029321105 -0.010201982 -9.9617567 0 1568600 -9.9617573 -9.9617573 -0.014185492 0.010695658 -0.030777471 -0.022474662 -9.9617573 0 1568700 -9.9617574 -9.9617574 -0.0049061505 -0.0050069093 0.0048273285 -0.014538871 -9.9617574 0 1568800 -9.9617574 -9.9617574 -0.05087782 -0.044662769 -0.075478358 -0.032492333 -9.9617574 0 1568900 -9.9617575 -9.9617575 -0.0068707103 -0.019582185 -2.2528221e-05 -0.0010074171 -9.9617575 0 1569000 -9.9617575 -9.9617575 -0.00062035207 -0.0013933199 -0.00052021912 5.2482806e-05 -9.9617575 0 1569016 -9.9617575 -9.9617575 6.0967189e-06 0.00014319712 -5.8538096e-05 -6.6368869e-05 -9.9617575 0 Loop time of 4.27808 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9617397324 -9.96175745534 -9.96175745534 Force two-norm initial, final = 0.0165853 4.75643e-07 Force max component initial, final = 0.0161931 3.76931e-07 Final line search alpha, max atom move = 1 3.76931e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1474 | 4.1474 | 4.1474 | 0.0 | 96.95 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.05 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 0.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.01 Other | | 0.0962 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1569016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569016 -9.9633265 -9.9633265 -3.2579837 0.91640915 -0.041155896 -10.649204 -9.9633265 0 1569100 -9.9633809 -9.9633809 -0.26970314 -0.27700123 -0.33014049 -0.20196769 -9.9633809 0 1569200 -9.9633813 -9.9633813 0.00151745 0.00035640287 -0.028098622 0.032294569 -9.9633813 0 1569300 -9.9633813 -9.9633813 0.00022132272 6.6277241e-05 -0.00010587453 0.00070356544 -9.9633813 0 1569400 -9.9633813 -9.9633813 -5.3173838e-06 -1.9486753e-05 -4.864995e-06 8.3995964e-06 -9.9633813 0 1569500 -9.9633813 -9.9633813 -6.2059752e-05 -3.2182229e-05 -0.00014545127 -8.5457558e-06 -9.9633813 0 1569600 -9.9633813 -9.9633813 3.1312269e-06 2.3069452e-06 5.0117976e-06 2.0749379e-06 -9.9633813 0 1569700 -9.9633813 -9.9633813 -1.8301429e-06 -2.3801416e-06 -1.8629579e-06 -1.247329e-06 -9.9633813 0 1569722 -9.9633813 -9.9633813 -1.7010348e-09 2.6405531e-09 -2.8029703e-11 -7.7156276e-09 -9.9633813 0 Loop time of 5.54392 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96332649628 -9.96338127764 -9.96338127764 Force two-norm initial, final = 0.0286876 3.38892e-10 Force max component initial, final = 0.0280316 6.94744e-11 Final line search alpha, max atom move = 0.5 3.47372e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3718 | 5.3718 | 5.3718 | 0.0 | 96.90 Neigh | 0.0089095 | 0.0089095 | 0.0089095 | 0.0 | 0.16 Comm | 0.039969 | 0.039969 | 0.039969 | 0.0 | 0.72 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Other | | 0.1221 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1569722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569722 -9.9656257 -9.9656257 -4.608507 1.2803337 -0.064086082 -15.041769 -9.9656257 0 1569800 -9.9657364 -9.9657364 -0.048400859 -0.029845467 -0.10663851 -0.0087185972 -9.9657364 0 1569900 -9.965737 -9.965737 -0.039300783 -0.078173055 -0.064076123 0.02434683 -9.965737 0 1570000 -9.9657372 -9.9657372 -0.075373937 -0.044688863 -0.018255541 -0.16317741 -9.9657372 0 1570100 -9.9657376 -9.9657376 0.063923579 0.13947539 0.062996411 -0.010701061 -9.9657376 0 1570200 -9.9657377 -9.9657377 0.049215924 0.025198645 0.038319723 0.084129406 -9.9657377 0 1570300 -9.9657377 -9.9657377 -0.00019186759 -0.02744023 -0.0088444708 0.035709098 -9.9657377 0 1570400 -9.9657377 -9.9657377 -0.019184249 -0.02895923 -0.016799427 -0.01179409 -9.9657377 0 1570500 -9.9657377 -9.9657377 -0.0028072144 -0.0092943004 0.0047720679 -0.0038994106 -9.9657377 0 1570600 -9.9657377 -9.9657377 0.0038999174 0.003788911 0.0038846229 0.0040262181 -9.9657377 0 1570700 -9.9657377 -9.9657377 0.00039270332 3.9887545e-05 0.0015545905 -0.00041636803 -9.9657377 0 1570800 -9.9657377 -9.9657377 -0.00020091989 -9.4595957e-05 -0.00023007937 -0.00027808434 -9.9657377 0 1570833 -9.9657377 -9.9657377 -1.0098083e-06 3.8669347e-06 -5.3019115e-06 -1.5944482e-06 -9.9657377 0 Loop time of 8.59991 on 1 procs for 1111 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96562571772 -9.9657377242 -9.9657377242 Force two-norm initial, final = 0.040524 9.73697e-08 Force max component initial, final = 0.0395876 2.57076e-08 Final line search alpha, max atom move = 0.5 1.28538e-08 Iterations, force evaluations = 1111 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.335 | 8.335 | 8.335 | 0.0 | 96.92 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 0.15 Comm | 0.062335 | 0.062335 | 0.062335 | 0.0 | 0.72 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.1885 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1570833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570833 -9.9686671 -9.9686671 -6.1501988 1.4920505 -0.29515915 -19.647488 -9.9686671 0 1570900 -9.9688496 -9.9688496 -0.7985555 -1.5330501 -0.21683505 -0.64578132 -9.9688496 0 1571000 -9.9688586 -9.9688586 0.080666025 0.0077533162 0.24079378 -0.006549018 -9.9688586 0 1571100 -9.9688594 -9.9688594 -0.0069044645 -0.0090519708 -0.012455621 0.00079419801 -9.9688594 0 1571200 -9.9688594 -9.9688594 -0.0032564329 -0.0061174609 -0.00150692 -0.0021449179 -9.9688594 0 1571300 -9.9688594 -9.9688594 -0.0011630953 -0.010675203 0.0068267358 0.00035918131 -9.9688594 0 1571400 -9.9688594 -9.9688594 2.2831893e-05 -1.3445017e-05 3.9931266e-05 4.2009431e-05 -9.9688594 0 1571414 -9.9688594 -9.9688594 7.6175449e-05 0.00023002029 -0.0001000642 9.8570257e-05 -9.9688594 0 Loop time of 4.46033 on 1 procs for 581 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96866707466 -9.96885940999 -9.96885940999 Force two-norm initial, final = 0.0528776 7.11748e-07 Force max component initial, final = 0.0516973 6.05039e-07 Final line search alpha, max atom move = 1 6.05039e-07 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3111 | 4.3111 | 4.3111 | 0.0 | 96.65 Neigh | 0.016942 | 0.016942 | 0.016942 | 0.0 | 0.38 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 0.73 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.09886 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1571414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571414 -9.9724885 -9.9724885 -7.6294456 1.5740686 -0.43542457 -24.026981 -9.9724885 0 1571500 -9.97278 -9.97278 -0.92126648 -1.5540929 0.38455255 -1.5942591 -9.97278 0 1571600 -9.972782 -9.972782 -0.023096355 -0.032595434 -0.0098416844 -0.026851948 -9.972782 0 1571700 -9.972782 -9.972782 -0.0046454881 -0.0022981317 -0.0042213441 -0.0074169884 -9.972782 0 1571792 -9.972782 -9.972782 -8.066732e-05 -9.0953612e-05 -8.044156e-05 -7.0606787e-05 -9.972782 0 Loop time of 2.93925 on 1 procs for 378 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97248847142 -9.97278197815 -9.97278197815 Force two-norm initial, final = 0.0646175 4.31804e-07 Force max component initial, final = 0.0632016 2.3915e-07 Final line search alpha, max atom move = 0.5 1.19575e-07 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8341 | 2.8341 | 2.8341 | 0.0 | 96.42 Neigh | 0.016923 | 0.016923 | 0.016923 | 0.0 | 0.58 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.02 Other | | 0.06463 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 17 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 : 1571792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571792 -9.9771266 -9.9771266 -9.0054694 1.5677959 -0.40036457 -28.183839 -9.9771266 0 1571800 -9.9774061 -9.9774061 -7.4667694 -11.492726 -3.7630641 -7.1445184 -9.9774061 0 1571900 -9.9775394 -9.9775394 0.31690277 0.2051496 0.15912699 0.58643172 -9.9775394 0 1572000 -9.9775404 -9.9775404 0.01271273 0.01360016 -0.0082730241 0.032811055 -9.9775404 0 1572100 -9.9775404 -9.9775404 0.012648786 -0.032259654 0.012532719 0.057673292 -9.9775404 0 1572200 -9.9775404 -9.9775404 -0.010371469 -0.01158809 -0.01622241 -0.0033039091 -9.9775404 0 1572300 -9.9775404 -9.9775404 0.0012472334 0.0014209272 0.0016238883 0.00069688468 -9.9775404 0 1572400 -9.9775404 -9.9775404 -0.00010696396 -8.7722696e-05 -0.00026201183 2.884265e-05 -9.9775404 0 1572417 -9.9775404 -9.9775404 3.3751058e-05 -0.00021097049 1.9119939e-05 0.00029310373 -9.9775404 0 Loop time of 4.94164 on 1 procs for 625 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 = -9.9771266406 -9.97754044714 -9.97754044714 Force two-norm initial, final = 0.0757521 1.12389e-06 Force max component initial, final = 0.0741083 7.70706e-07 Final line search alpha, max atom move = 1 7.70706e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7759 | 4.7759 | 4.7759 | 0.0 | 96.65 Neigh | 0.019195 | 0.019195 | 0.019195 | 0.0 | 0.39 Comm | 0.036427 | 0.036427 | 0.036427 | 0.0 | 0.74 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.01 Other | | 0.1092 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1572417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572417 -9.9826049 -9.9826049 -10.246694 1.5294508 -0.20568251 -32.063849 -9.9826049 0 1572500 -9.9831493 -9.9831493 -0.92515595 -0.59030249 -1.4539354 -0.73122996 -9.9831493 0 1572600 -9.9831539 -9.9831539 -0.23077396 -0.24580317 -0.25937389 -0.1871448 -9.9831539 0 1572700 -9.983154 -9.983154 0.055257713 0.047566432 0.034440383 0.083766324 -9.983154 0 1572772 -9.983154 -9.983154 -1.6824684e-07 6.2982214e-06 -7.7646651e-06 9.6170324e-07 -9.983154 0 Loop time of 2.75096 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98260493378 -9.98315398062 -9.98315398062 Force two-norm initial, final = 0.0861442 6.12529e-07 Force max component initial, final = 0.0842736 1.25675e-07 Final line search alpha, max atom move = 0.5 6.28375e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6443 | 2.6443 | 2.6443 | 0.0 | 96.12 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 0.91 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Other | | 0.06022 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572772 -9.9889081 -9.9889081 -11.673397 0.86049782 -0.2608667 -35.619821 -9.9889081 0 1572800 -9.989528 -9.989528 -0.38760185 -0.31060248 -0.42435067 -0.42785239 -9.989528 0 1572900 -9.9895983 -9.9895983 0.03508798 0.32388279 0.0077498259 -0.22636867 -9.9895983 0 1573000 -9.9895997 -9.9895997 0.060165459 0.00022001022 0.10502419 0.075252177 -9.9895997 0 1573100 -9.9896002 -9.9896002 0.0040388602 0.036957588 0.03594986 -0.060790867 -9.9896002 0 1573200 -9.9896005 -9.9896005 -0.023229236 -0.02800039 -0.018966609 -0.022720711 -9.9896005 0 1573300 -9.9896005 -9.9896005 0.003686478 0.0015770003 0.005754348 0.0037280856 -9.9896005 0 1573400 -9.9896005 -9.9896005 -7.2756756e-06 -1.3604114e-05 -2.0143101e-06 -6.2086024e-06 -9.9896005 0 1573500 -9.9896005 -9.9896005 1.3353194e-06 2.6461943e-06 5.3972165e-07 8.2004225e-07 -9.9896005 0 Loop time of 5.63981 on 1 procs for 728 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98890811918 -9.9896004578 -9.9896004578 Force two-norm initial, final = 0.0956164 1.1011e-08 Force max component initial, final = 0.0935736 6.94717e-09 Final line search alpha, max atom move = 0.5 3.47358e-09 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4407 | 5.4407 | 5.4407 | 0.0 | 96.47 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 0.58 Comm | 0.042011 | 0.042011 | 0.042011 | 0.0 | 0.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.02 Other | | 0.1234 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 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 : 1573500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573500 -9.9959591 -9.9959591 -12.851414 0.14264901 -0.10646141 -38.590431 -9.9959591 0 1573600 -9.9967464 -9.9967464 0.478006 1.0172665 1.0785099 -0.66175836 -9.9967464 0 1573700 -9.9967697 -9.9967697 -0.16614179 -0.086568538 0.59124675 -1.0031036 -9.9967697 0 1573800 -9.9967768 -9.9967768 0.033917325 0.3564652 0.11192287 -0.3666361 -9.9967768 0 1573900 -9.9967803 -9.9967803 -0.23252778 -0.54472255 -0.1382759 -0.014584887 -9.9967803 0 1574000 -9.9967807 -9.9967807 -0.006520191 0.0037357228 0.0042046858 -0.027500981 -9.9967807 0 1574100 -9.9967807 -9.9967807 0.0047350331 0.031881375 -0.017852008 0.00017573192 -9.9967807 0 1574200 -9.9967807 -9.9967807 0.015331457 -0.00037872603 0.018212569 0.028160528 -9.9967807 0 1574300 -9.9967807 -9.9967807 0.00044010715 -4.5260981e-05 0.0028191876 -0.0014536052 -9.9967807 0 1574400 -9.9967807 -9.9967807 0.00030491642 0.00039041959 0.00056957021 -4.524055e-05 -9.9967807 0 1574428 -9.9967807 -9.9967807 8.0323901e-05 1.3254964e-06 0.000245239 -5.5927921e-06 -9.9967807 0 Loop time of 7.24088 on 1 procs for 928 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 = -9.99595909771 -9.99678074354 -9.99678074354 Force two-norm initial, final = 0.103531 7.13399e-07 Force max component initial, final = 0.101322 6.43554e-07 Final line search alpha, max atom move = 1 6.43554e-07 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9775 | 6.9775 | 6.9775 | 0.0 | 96.36 Neigh | 0.048155 | 0.048155 | 0.048155 | 0.0 | 0.67 Comm | 0.055172 | 0.055172 | 0.055172 | 0.0 | 0.76 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.02 Other | | 0.1587 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574428 -10.003543 -10.003543 -13.348085 -0.90543457 0.40462154 -39.543442 -10.003543 0 1574500 -10.0044 -10.0044 0.91439545 1.0300875 2.3884764 -0.67537753 -10.0044 0 1574600 -10.004423 -10.004423 1.1955967 1.9588993 1.9761251 -0.34823437 -10.004423 0 1574700 -10.004434 -10.004434 -0.02456299 0.0088761617 -0.075166233 -0.0073988992 -10.004434 0 1574800 -10.004434 -10.004434 -0.0059663777 0.029286829 -0.027001922 -0.020184041 -10.004434 0 1574900 -10.004434 -10.004434 -0.0055462621 -0.00081202812 -0.010929977 -0.0048967809 -10.004434 0 1575000 -10.004434 -10.004434 0.002947415 -0.00026463046 0.0041884637 0.0049184118 -10.004434 0 1575100 -10.004434 -10.004434 -0.00020830178 0.0022586684 -0.0020432018 -0.00084037201 -10.004434 0 1575200 -10.004434 -10.004434 0.00016197735 0.0003848474 1.4877793e-06 9.9596871e-05 -10.004434 0 1575271 -10.004434 -10.004434 -0.00033384295 -0.00082365904 0.00040174123 -0.00057961104 -10.004434 0 Loop time of 6.55825 on 1 procs for 843 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 = -10.0035427562 -10.0044341385 -10.0044341385 Force two-norm initial, final = 0.10616 2.8537e-06 Force max component initial, final = 0.103763 2.15976e-06 Final line search alpha, max atom move = 1 2.15976e-06 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3156 | 6.3156 | 6.3156 | 0.0 | 96.30 Neigh | 0.046863 | 0.046863 | 0.046863 | 0.0 | 0.71 Comm | 0.050511 | 0.050511 | 0.050511 | 0.0 | 0.77 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.02 Other | | 0.1441 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 1575271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575271 -10.011221 -10.011221 -13.231903 -2.3624733 1.2267237 -38.559958 -10.011221 0 1575300 -10.011998 -10.011998 0.11579915 2.2994531 3.2697518 -5.2218075 -10.011998 0 1575400 -10.01207 -10.01207 0.80944009 0.95544303 0.8162384 0.65663886 -10.01207 0 1575500 -10.012073 -10.012073 -0.11012979 -0.401644 -0.10067978 0.17193441 -10.012073 0 1575600 -10.012076 -10.012076 -0.19055459 0.034092563 -0.58141637 -0.02433996 -10.012076 0 1575700 -10.012079 -10.012079 0.022936765 0.031224802 0.029878931 0.0077065625 -10.012079 0 1575800 -10.012079 -10.012079 0.00046400507 -0.014790804 0.0036304333 0.012552385 -10.012079 0 1575900 -10.012079 -10.012079 -0.0050264346 -0.0051976188 -0.0034672324 -0.0064144525 -10.012079 0 1576000 -10.012079 -10.012079 -0.00026471022 0.00017564252 -0.00054059616 -0.00042917702 -10.012079 0 1576100 -10.012079 -10.012079 6.1008385e-06 -6.1935731e-06 2.1686794e-05 2.8092951e-06 -10.012079 0 1576200 -10.012079 -10.012079 1.6985767e-07 3.1188075e-08 2.8069792e-07 1.9768702e-07 -10.012079 0 1576300 -10.012079 -10.012079 -7.5693596e-10 3.8298705e-09 -7.135276e-09 1.0345976e-09 -10.012079 0 1576328 -10.012079 -10.012079 -4.3990421e-11 5.2088142e-11 -4.2090356e-11 -1.4196905e-10 -10.012079 0 Loop time of 8.22834 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0112214196 -10.0120794538 -10.0120794538 Force two-norm initial, final = 0.103729 6.79832e-12 Force max component initial, final = 0.101122 1.28966e-12 Final line search alpha, max atom move = 0.5 6.4483e-13 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9603 | 7.9603 | 7.9603 | 0.0 | 96.74 Neigh | 0.028275 | 0.028275 | 0.028275 | 0.0 | 0.34 Comm | 0.059677 | 0.059677 | 0.059677 | 0.0 | 0.73 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.02 Other | | 0.1786 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1576328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576328 -10.018275 -10.018275 -11.960542 -4.2087928 2.3774804 -34.050313 -10.018275 0 1576400 -10.018937 -10.018937 -1.3912823 -1.8949932 -1.5377278 -0.74112573 -10.018937 0 1576500 -10.018953 -10.018953 0.014259654 0.21114496 -0.35267096 0.18430496 -10.018953 0 1576600 -10.018953 -10.018953 -0.17274492 -0.19930638 -0.1838077 -0.13512067 -10.018953 0 1576700 -10.018953 -10.018953 -0.15620721 -0.36919127 -0.0061264079 -0.093303967 -10.018953 0 1576800 -10.018953 -10.018953 -0.0078869695 0.0099008328 -0.022449905 -0.011111836 -10.018953 0 1576900 -10.018953 -10.018953 -0.0050180776 -0.0075950789 -0.0033445836 -0.0041145701 -10.018953 0 1577000 -10.018953 -10.018953 -0.00014682068 -0.00010247673 -7.6140405e-05 -0.0002618449 -10.018953 0 1577031 -10.018953 -10.018953 4.9250077e-05 0.00024070052 -5.122091e-05 -4.1729377e-05 -10.018953 0 Loop time of 5.55796 on 1 procs for 703 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182751073 -10.0189532294 -10.0189532294 Force two-norm initial, final = 0.0922974 9.97842e-07 Force max component initial, final = 0.0892462 6.30532e-07 Final line search alpha, max atom move = 1 6.30532e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3712 | 5.3712 | 5.3712 | 0.0 | 96.64 Neigh | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.42 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.74 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.01 Other | | 0.1217 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 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 : 1577031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577031 -10.023742 -10.023742 -9.1337373 -5.9302953 4.2179078 -25.688824 -10.023742 0 1577100 -10.024114 -10.024114 -0.071745794 0.043347 -0.49130835 0.23272397 -10.024114 0 1577200 -10.024119 -10.024119 -0.1173763 -0.25139541 -0.3537531 0.25301961 -10.024119 0 1577300 -10.024121 -10.024121 0.06221799 -0.14392143 -0.015890881 0.34646628 -10.024121 0 1577400 -10.024122 -10.024122 0.036331326 -0.016842276 0.030727624 0.095108631 -10.024122 0 1577500 -10.024122 -10.024122 0.01342823 -0.016969276 0.033758811 0.023495154 -10.024122 0 1577600 -10.024122 -10.024122 0.0016143303 0.010464719 -0.021242954 0.015621225 -10.024122 0 1577700 -10.024122 -10.024122 -0.0032154248 -0.00075692525 -0.0042602069 -0.0046291424 -10.024122 0 1577800 -10.024122 -10.024122 -0.0046530381 -0.004900594 -0.0043334743 -0.0047250459 -10.024122 0 1577871 -10.024122 -10.024122 9.1442299e-07 -6.7680421e-06 -1.7250041e-06 1.1236315e-05 -10.024122 0 Loop time of 6.52829 on 1 procs for 840 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 = -10.0237421201 -10.0241218918 -10.0241218918 Force two-norm initial, final = 0.0715598 6.68386e-08 Force max component initial, final = 0.0672983 2.94389e-08 Final line search alpha, max atom move = 1 2.94389e-08 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3114 | 6.3114 | 6.3114 | 0.0 | 96.68 Neigh | 0.025258 | 0.025258 | 0.025258 | 0.0 | 0.39 Comm | 0.047754 | 0.047754 | 0.047754 | 0.0 | 0.73 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.02 Other | | 0.1426 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 23 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 : 1577871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577871 -10.026702 -10.026702 -4.7784117 -7.2847294 6.1566169 -13.207123 -10.026702 0 1577900 -10.026796 -10.026796 1.3366339 4.9539461 0.15632963 -1.1003741 -10.026796 0 1578000 -10.026804 -10.026804 -0.0027913364 -0.007006626 -0.05342563 0.052058246 -10.026804 0 1578100 -10.026805 -10.026805 0.0014781164 0.023309201 0.023607095 -0.042481947 -10.026805 0 1578200 -10.026805 -10.026805 0.012964123 -0.030521687 0.0082329361 0.061181118 -10.026805 0 1578300 -10.026805 -10.026805 0.004229225 0.0062169793 -0.00045606838 0.0069267642 -10.026805 0 1578400 -10.026805 -10.026805 -0.00056558102 -0.00023005638 -0.00070554131 -0.00076114538 -10.026805 0 1578458 -10.026805 -10.026805 1.5923167e-06 -6.3839205e-06 5.2174048e-06 5.9434657e-06 -10.026805 0 Loop time of 4.61783 on 1 procs for 587 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0267024571 -10.02680465 -10.02680465 Force two-norm initial, final = 0.0434057 3.02982e-08 Force max component initial, final = 0.0345874 1.67177e-08 Final line search alpha, max atom move = 1 1.67177e-08 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4679 | 4.4679 | 4.4679 | 0.0 | 96.75 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.33 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 0.72 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.02 Other | | 0.1007 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1578458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578458 -10.026809 -10.026809 -0.26947013 -8.4655742 7.6407567 0.016407131 -10.026809 0 1578500 -10.026813 -10.026813 -0.00010676125 -7.152576e-05 0.00041429312 -0.0006630511 -10.026813 0 1578600 -10.026813 -10.026813 3.1264522e-05 1.0921793e-05 5.6044175e-05 2.6827598e-05 -10.026813 0 1578700 -10.026813 -10.026813 1.9621662e-08 -9.6005524e-10 -1.3860012e-09 6.1211044e-08 -10.026813 0 1578800 -10.026813 -10.026813 -1.5199726e-08 -1.2455718e-08 -1.2179832e-08 -2.0963628e-08 -10.026813 0 1578821 -10.026813 -10.026813 1.3642926e-09 1.5460998e-09 1.2174349e-09 1.3293431e-09 -10.026813 0 Loop time of 2.84456 on 1 procs for 363 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 = -10.0268089198 -10.0268132168 -10.0268132168 Force two-norm initial, final = 0.0298599 6.97249e-12 Force max component initial, final = 0.0221663 4.04912e-12 Final line search alpha, max atom move = 0.5 2.02456e-12 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.762 | 2.762 | 2.762 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Other | | 0.06222 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578821 -10.024577 -10.024577 4.2095012 -8.1479006 8.6560456 12.120359 -10.024577 0 1578900 -10.024654 -10.024654 -0.35902027 -0.55611295 -0.34079436 -0.18015351 -10.024654 0 1579000 -10.024655 -10.024655 -0.113965 -0.15217902 -0.099137461 -0.090578527 -10.024655 0 1579100 -10.024655 -10.024655 0.0023576669 0.011754212 0.01010736 -0.014788571 -10.024655 0 1579200 -10.024655 -10.024655 -0.031673982 -0.029471533 -0.024876753 -0.040673662 -10.024655 0 1579300 -10.024655 -10.024655 0.0020241507 0.0053173189 0.006932833 -0.0061776997 -10.024655 0 1579400 -10.024655 -10.024655 0.00016904375 6.5282602e-05 8.2150365e-05 0.00035969827 -10.024655 0 1579500 -10.024655 -10.024655 -1.3101458e-05 -1.9741586e-05 -2.3580396e-05 4.0176078e-06 -10.024655 0 1579524 -10.024655 -10.024655 2.2853875e-06 2.7539426e-06 2.1520639e-06 1.950156e-06 -10.024655 0 Loop time of 5.5254 on 1 procs for 703 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 = -10.0245774711 -10.0246551819 -10.0246551819 Force two-norm initial, final = 0.0450179 3.3951e-08 Force max component initial, final = 0.0317357 7.21353e-09 Final line search alpha, max atom move = 0.5 3.60677e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3535 | 5.3535 | 5.3535 | 0.0 | 96.89 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.20 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 0.72 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.02 Other | | 0.1204 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 1579524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579524 -10.02774 -10.02774 -5.8574985 -1.0713026 -0.3914645 -16.109728 -10.02774 0 1579600 -10.027886 -10.027886 -0.032436181 -0.23769606 -0.066767358 0.20715488 -10.027886 0 1579700 -10.027889 -10.027889 0.03260006 -0.062652501 0.14971868 0.010733998 -10.027889 0 1579800 -10.027889 -10.027889 0.0049575646 0.0031335586 0.0084865473 0.0032525878 -10.027889 0 1579900 -10.027889 -10.027889 -0.00023888756 -0.0026924643 -0.0010851769 0.0030609785 -10.027889 0 1580000 -10.027889 -10.027889 -5.3562041e-07 -9.8225117e-07 -1.0266314e-05 9.6417043e-06 -10.027889 0 1580100 -10.027889 -10.027889 -7.4066574e-08 -1.4365524e-07 -1.4498469e-07 6.6440212e-08 -10.027889 0 1580117 -10.027889 -10.027889 -9.0538228e-08 -1.2957533e-07 -1.8172014e-07 3.9680787e-08 -10.027889 0 Loop time of 4.57094 on 1 procs for 593 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 = -10.0277402458 -10.027889007 -10.027889007 Force two-norm initial, final = 0.0433787 6.06155e-10 Force max component initial, final = 0.0421872 4.75752e-10 Final line search alpha, max atom move = 1 4.75752e-10 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4213 | 4.4213 | 4.4213 | 0.0 | 96.73 Neigh | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.33 Comm | 0.033474 | 0.033474 | 0.033474 | 0.0 | 0.73 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.1003 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 1580117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580117 -10.024716 -10.024716 6.0324617 -8.1911656 9.4696157 16.818935 -10.024716 0 1580200 -10.024856 -10.024856 0.28586574 0.34045229 0.10920267 0.40794226 -10.024856 0 1580300 -10.024861 -10.024861 0.05545582 -0.014497017 0.050611503 0.13025297 -10.024861 0 1580400 -10.024861 -10.024861 0.027200305 -0.019296331 0.049155775 0.051741472 -10.024861 0 1580500 -10.024861 -10.024861 3.294548e-05 0.00037435487 0.0015419272 -0.0018174456 -10.024861 0 1580600 -10.024861 -10.024861 -0.0023309161 -0.0029919468 -0.0020052452 -0.0019955562 -10.024861 0 1580650 -10.024861 -10.024861 -0.00017559106 -0.00039488557 -0.00020163471 6.9747097e-05 -10.024861 0 Loop time of 4.13384 on 1 procs for 533 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 = -10.024716421 -10.0248613984 -10.0248613984 Force two-norm initial, final = 0.0557921 1.23807e-06 Force max component initial, final = 0.0440349 1.03432e-06 Final line search alpha, max atom move = 1 1.03432e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0033 | 4.0033 | 4.0033 | 0.0 | 96.84 Neigh | 0.0083439 | 0.0083439 | 0.0083439 | 0.0 | 0.20 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 0.72 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.02 Other | | 0.09184 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580650 -10.02094 -10.02094 7.4882983 -7.1033647 8.8676331 20.700626 -10.02094 0 1580700 -10.021144 -10.021144 -0.25289824 -0.28473035 -0.22225825 -0.25170611 -10.021144 0 1580800 -10.021148 -10.021148 -0.13870042 -0.11609327 -0.15992443 -0.14008357 -10.021148 0 1580900 -10.021149 -10.021149 -0.18078125 -0.22219676 -0.26254193 -0.057605057 -10.021149 0 1581000 -10.02115 -10.02115 -0.21854778 -0.15472798 -0.23502964 -0.26588572 -10.02115 0 1581100 -10.021153 -10.021153 -0.0093174458 -0.029333043 0.0063214943 -0.0049407884 -10.021153 0 1581200 -10.021153 -10.021153 0.0054135693 0.014270865 0.0010313277 0.0009385152 -10.021153 0 1581300 -10.021153 -10.021153 -0.0016433829 -0.0027730781 -0.0010289748 -0.0011280958 -10.021153 0 1581400 -10.021153 -10.021153 -0.00080475918 -0.00016681634 -0.0012945163 -0.00095294492 -10.021153 0 1581500 -10.021153 -10.021153 -0.00037087646 0.00021666314 -0.00092845041 -0.00040084212 -10.021153 0 1581600 -10.021153 -10.021153 7.7079188e-05 0.00031366625 0.00047175156 -0.00055418024 -10.021153 0 1581700 -10.021153 -10.021153 0.00029094923 9.7502944e-07 0.00061734306 0.00025452962 -10.021153 0 1581796 -10.021153 -10.021153 -1.5579268e-06 1.1596208e-05 -3.84836e-06 -1.2421628e-05 -10.021153 0 Loop time of 9.01863 on 1 procs for 1146 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 = -10.0209397325 -10.0211527147 -10.0211527147 Force two-norm initial, final = 0.0630469 1.29712e-07 Force max component initial, final = 0.0542086 3.25265e-08 Final line search alpha, max atom move = 1 3.25265e-08 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7439 | 8.7439 | 8.7439 | 0.0 | 96.95 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 0.12 Comm | 0.065155 | 0.065155 | 0.065155 | 0.0 | 0.72 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.02 Other | | 0.1972 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 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 : 1581796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581796 -10.017205 -10.017205 7.6456929 -5.862021 7.833762 20.965338 -10.017205 0 1581800 -10.017232 -10.017232 -9.1714794 -16.721276 -14.584549 3.7913869 -10.017232 0 1581900 -10.01742 -10.01742 0.065636511 0.044935507 0.17272203 -0.020747998 -10.01742 0 1582000 -10.017421 -10.017421 0.074381371 0.16011887 -0.0045200366 0.067545283 -10.017421 0 1582100 -10.017421 -10.017421 -0.017420667 -0.05889662 0.04916661 -0.042531992 -10.017421 0 1582200 -10.017421 -10.017421 -0.0024212057 -0.0091687094 0.0078727708 -0.0059676784 -10.017421 0 1582300 -10.017421 -10.017421 -0.0056713266 -0.00074863581 -0.012508877 -0.0037564674 -10.017421 0 1582400 -10.017421 -10.017421 0.00095991774 -0.0004535424 0.00030882235 0.0030244733 -10.017421 0 1582500 -10.017421 -10.017421 -0.0051188231 -0.0031095788 -0.00057094396 -0.011675947 -10.017421 0 1582571 -10.017421 -10.017421 -0.00013215849 -0.00014487639 -6.7877578e-05 -0.00018372149 -10.017421 0 Loop time of 6.00725 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0172053876 -10.0174207265 -10.0174207265 Force two-norm initial, final = 0.0618548 7.59957e-07 Force max component initial, final = 0.0549154 4.81205e-07 Final line search alpha, max atom move = 1 4.81205e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.81 | 5.81 | 5.81 | 0.0 | 96.72 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.32 Comm | 0.044359 | 0.044359 | 0.044359 | 0.0 | 0.74 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.02 Other | | 0.1323 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 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 : 1582571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582571 -10.013927 -10.013927 6.8148605 -4.6103563 6.3710899 18.683848 -10.013927 0 1582600 -10.014087 -10.014087 0.2189213 0.36687649 0.025995146 0.26389227 -10.014087 0 1582700 -10.014096 -10.014096 -0.023729497 0.09149122 -0.18003767 0.017357962 -10.014096 0 1582800 -10.014097 -10.014097 -0.052490278 0.15126564 -0.35986827 0.051131801 -10.014097 0 1582900 -10.014097 -10.014097 -0.035432617 -0.19763297 -0.00094243613 0.09227756 -10.014097 0 1583000 -10.014098 -10.014098 0.023739585 0.011380843 0.025494572 0.034343339 -10.014098 0 1583100 -10.014098 -10.014098 0.0031833677 0.0025822991 -9.9204529e-05 0.0070670085 -10.014098 0 1583200 -10.014098 -10.014098 -0.00090476672 0.0029777479 -0.0097763727 0.0040843247 -10.014098 0 1583300 -10.014098 -10.014098 0.00073739492 0.00077430399 0.00055504388 0.00088283689 -10.014098 0 1583371 -10.014098 -10.014098 1.5352823e-06 3.6222275e-06 1.1327825e-06 -1.4916327e-07 -10.014098 0 Loop time of 6.22842 on 1 procs for 800 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 = -10.0139271238 -10.0140979969 -10.0140979969 Force two-norm initial, final = 0.0542399 1.81375e-08 Force max component initial, final = 0.0489519 9.49338e-09 Final line search alpha, max atom move = 1 9.49338e-09 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0393 | 6.0393 | 6.0393 | 0.0 | 96.96 Neigh | 0.0047851 | 0.0047851 | 0.0047851 | 0.0 | 0.08 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 0.73 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.02 Other | | 0.1373 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583371 -10.01132 -10.01132 5.481905 -3.3323352 4.7547568 15.023293 -10.01132 0 1583400 -10.011423 -10.011423 -0.37125361 -1.1518388 0.97863475 -0.94055682 -10.011423 0 1583500 -10.011428 -10.011428 0.22025576 -0.048795165 0.30088946 0.40867299 -10.011428 0 1583600 -10.011429 -10.011429 0.19824191 0.27590748 0.33324653 -0.014428293 -10.011429 0 1583700 -10.011429 -10.011429 0.051654492 0.03030056 0.074943235 0.049719683 -10.011429 0 1583800 -10.011431 -10.011431 0.012621679 0.028038285 0.03066664 -0.02083989 -10.011431 0 1583900 -10.011431 -10.011431 0.0068965855 -0.0066135705 0.017300563 0.010002764 -10.011431 0 1584000 -10.011431 -10.011431 0.0024609939 -0.0010602088 -0.0014464658 0.0098896563 -10.011431 0 1584100 -10.011431 -10.011431 -0.0043994982 -0.0027914744 -0.0070536187 -0.0033534017 -10.011431 0 1584200 -10.011431 -10.011431 0.00030026303 -3.4535522e-05 -0.00036431282 0.0012996374 -10.011431 0 1584255 -10.011431 -10.011431 -0.00041959168 -0.00086069332 -0.00077371207 0.00037563037 -10.011431 0 Loop time of 6.89118 on 1 procs for 884 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0113202328 -10.0114307722 -10.0114307722 Force two-norm initial, final = 0.0431139 3.2047e-06 Force max component initial, final = 0.0393705 2.25612e-06 Final line search alpha, max atom move = 1 2.25612e-06 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.683 | 6.683 | 6.683 | 0.0 | 96.98 Neigh | 0.0064378 | 0.0064378 | 0.0064378 | 0.0 | 0.09 Comm | 0.048914 | 0.048914 | 0.048914 | 0.0 | 0.71 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.1515 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 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 : 1584255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584255 -10.009495 -10.009495 4.0326279 -2.1231949 3.4631993 10.757879 -10.009495 0 1584300 -10.009548 -10.009548 -0.10665309 -0.19588225 -0.02881503 -0.095261997 -10.009548 0 1584400 -10.00955 -10.00955 -0.058634768 -0.095134198 0.022308353 -0.10307846 -10.00955 0 1584500 -10.009551 -10.009551 -0.04582582 0.014471474 -0.072960754 -0.078988179 -10.009551 0 1584600 -10.009551 -10.009551 -0.027946227 -0.04343587 -0.022983627 -0.017419184 -10.009551 0 1584700 -10.009551 -10.009551 -0.00048552756 -0.00081929713 0.00023057428 -0.00086785983 -10.009551 0 1584800 -10.009551 -10.009551 -0.00014571016 -0.00092361101 0.00018925284 0.00029722769 -10.009551 0 1584900 -10.009551 -10.009551 -1.2122503e-06 -2.3674085e-06 -1.1664836e-06 -1.0285882e-07 -10.009551 0 1584965 -10.009551 -10.009551 1.9715036e-09 -4.4284457e-09 1.7535633e-08 -7.1926765e-09 -10.009551 0 Loop time of 5.49395 on 1 procs for 710 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0094948353 -10.0095507587 -10.0095507587 Force two-norm initial, final = 0.0307663 1.33412e-09 Force max component initial, final = 0.0281979 2.80704e-10 Final line search alpha, max atom move = 0.5 1.40352e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3245 | 5.3245 | 5.3245 | 0.0 | 96.92 Neigh | 0.0078542 | 0.0078542 | 0.0078542 | 0.0 | 0.14 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 0.72 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.02 Other | | 0.121 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 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 : 1584965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584965 -10.008507 -10.008507 2.0075808 -1.4030543 1.6953055 5.7304911 -10.008507 0 1585000 -10.008523 -10.008523 -0.071355413 -0.0070254576 -0.089663646 -0.11737713 -10.008523 0 1585100 -10.008523 -10.008523 -0.025449144 -0.034461439 0.0051529116 -0.047038906 -10.008523 0 1585200 -10.008523 -10.008523 0.025000158 0.037757652 0.0073831982 0.029859624 -10.008523 0 1585300 -10.008523 -10.008523 0.010622503 0.0056331847 0.011536047 0.014698278 -10.008523 0 1585400 -10.008523 -10.008523 0.0057152312 0.0043335722 0.0063327438 0.0064793775 -10.008523 0 1585500 -10.008523 -10.008523 -0.002068991 -0.0056024184 -0.0052357654 0.0046312108 -10.008523 0 1585600 -10.008523 -10.008523 -0.0001323387 -1.0374911e-06 -9.6563606e-06 -0.00038632225 -10.008523 0 1585677 -10.008523 -10.008523 6.1459181e-06 7.502363e-06 5.555006e-06 5.3803853e-06 -10.008523 0 Loop time of 5.53451 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0085069296 -10.0085234255 -10.0085234255 Force two-norm initial, final = 0.0164348 1.04148e-07 Force max component initial, final = 0.0150226 1.9997e-08 Final line search alpha, max atom move = 0.5 9.99849e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3683 | 5.3683 | 5.3683 | 0.0 | 97.00 Neigh | 0.0043559 | 0.0043559 | 0.0043559 | 0.0 | 0.08 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 0.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.1213 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1585677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585677 -10.008375 -10.008375 0.18346326 -0.31052772 0.12921682 0.73170067 -10.008375 0 1585700 -10.008375 -10.008375 -0.0089201582 -0.030460869 -0.056927419 0.060627813 -10.008375 0 1585800 -10.008375 -10.008375 -0.044753191 -0.058114426 -0.04520241 -0.030942736 -10.008375 0 1585900 -10.008375 -10.008375 4.9304719e-05 0.0015456499 0.00095838944 -0.0023561252 -10.008375 0 1586000 -10.008375 -10.008375 0.003630062 0.0036414414 0.0032231562 0.0040255882 -10.008375 0 1586061 -10.008375 -10.008375 -9.9753953e-06 -1.7000245e-06 5.3059033e-05 -8.1285195e-05 -10.008375 0 Loop time of 2.98865 on 1 procs for 384 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0083748079 -10.0083751663 -10.0083751663 Force two-norm initial, final = 0.00216973 9.31479e-07 Force max component initial, final = 0.00191831 2.13106e-07 Final line search alpha, max atom move = 0.5 1.06553e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9009 | 2.9009 | 2.9009 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.71 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.02 Other | | 0.06606 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1586061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586061 -10.0091 -10.0091 -1.4775259 0.91367447 -1.2893429 -4.0569092 -10.0091 0 1586100 -10.009108 -10.009108 0.1853823 0.17148917 0.13670203 0.24795569 -10.009108 0 1586200 -10.009108 -10.009108 -0.00064111604 -0.00067060781 0.00097490876 -0.0022276491 -10.009108 0 1586300 -10.009108 -10.009108 7.4403e-05 0.0021094548 8.6226293e-05 -0.0019724721 -10.009108 0 1586400 -10.009108 -10.009108 6.179472e-05 9.2998928e-05 1.6117452e-05 7.6267781e-05 -10.009108 0 1586416 -10.009108 -10.009108 -1.2143166e-08 -1.3501792e-06 -9.3724429e-07 2.250994e-06 -10.009108 0 Loop time of 2.78179 on 1 procs for 355 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 = -10.0091003393 -10.0091083769 -10.0091083769 Force two-norm initial, final = 0.0116365 2.25505e-08 Force max component initial, final = 0.0106361 5.90155e-09 Final line search alpha, max atom move = 0.5 2.95077e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6979 | 2.6979 | 2.6979 | 0.0 | 96.99 Neigh | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.07 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.02 Other | | 0.06153 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586416 -10.010673 -10.010673 -3.1239126 1.8378406 -2.596565 -8.6130132 -10.010673 0 1586500 -10.010711 -10.010711 -0.018695973 -0.03998349 -0.041834275 0.025729846 -10.010711 0 1586600 -10.010711 -10.010711 0.0016722548 0.0057510521 -0.0040457196 0.0033114321 -10.010711 0 1586700 -10.010711 -10.010711 0.0018253368 -0.0017026023 0.0062670225 0.00091159015 -10.010711 0 1586800 -10.010711 -10.010711 -0.0027667562 -0.0068980498 0.0020110453 -0.0034132642 -10.010711 0 1586900 -10.010711 -10.010711 -0.0028109032 5.4561297e-05 -0.007185194 -0.0013020768 -10.010711 0 1587000 -10.010711 -10.010711 5.8567875e-05 -0.00057308415 0.00056775567 0.0001810321 -10.010711 0 1587065 -10.010711 -10.010711 -0.00023616137 -0.00052260253 0.00018353065 -0.00036941224 -10.010711 0 Loop time of 5.13501 on 1 procs for 649 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0106729264 -10.0107108391 -10.0107108391 Force two-norm initial, final = 0.0245653 1.75633e-06 Force max component initial, final = 0.0225798 1.36985e-06 Final line search alpha, max atom move = 1 1.36985e-06 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9724 | 4.9724 | 4.9724 | 0.0 | 96.83 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 0.25 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.71 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.01 Other | | 0.112 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 1587065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587065 -10.013049 -10.013049 -4.5595908 2.8196029 -3.8709898 -12.627385 -10.013049 0 1587100 -10.013125 -10.013125 0.18739795 0.36756987 0.58981334 -0.39518937 -10.013125 0 1587200 -10.013129 -10.013129 0.30649083 0.37974285 -0.027162057 0.56689169 -10.013129 0 1587300 -10.013132 -10.013132 0.074161517 0.13019186 0.18001399 -0.087721291 -10.013132 0 1587400 -10.013133 -10.013133 0.10651519 0.20264345 0.064750973 0.052151148 -10.013133 0 1587500 -10.013133 -10.013133 0.0035770429 0.0027434175 0.019514924 -0.011527213 -10.013133 0 1587600 -10.013133 -10.013133 0.0027770551 0.0055651089 -0.00023954927 0.0030056057 -10.013133 0 1587700 -10.013133 -10.013133 0.00065604525 -0.0018130546 0.0024588097 0.0013223806 -10.013133 0 1587777 -10.013133 -10.013133 1.826369e-06 -7.0847653e-06 -5.2497822e-07 1.3088851e-05 -10.013133 0 Loop time of 5.57388 on 1 procs for 712 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 = -10.0130485072 -10.013133418 -10.013133418 Force two-norm initial, final = 0.0361498 5.14308e-07 Force max component initial, final = 0.0330999 1.01954e-07 Final line search alpha, max atom move = 0.5 5.09769e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3986 | 5.3986 | 5.3986 | 0.0 | 96.86 Neigh | 0.010996 | 0.010996 | 0.010996 | 0.0 | 0.20 Comm | 0.040374 | 0.040374 | 0.040374 | 0.0 | 0.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.02 Other | | 0.1228 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 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 : 1587777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587777 -10.016126 -10.016126 -5.8112014 3.8465822 -5.1977088 -16.082478 -10.016126 0 1587800 -10.016251 -10.016251 0.21804243 0.21248806 0.228389 0.21325024 -10.016251 0 1587900 -10.016266 -10.016266 0.33179505 0.2312269 0.16854129 0.59561696 -10.016266 0 1588000 -10.016267 -10.016267 -0.032444216 -0.018599682 -0.057315312 -0.021417655 -10.016267 0 1588100 -10.016267 -10.016267 0.0354123 0.070341907 0.0026842665 0.033210725 -10.016267 0 1588200 -10.016267 -10.016267 -0.0051724618 0.037128591 0.013781898 -0.066427875 -10.016267 0 1588300 -10.016267 -10.016267 0.0028276021 0.00021624636 -0.002145597 0.010412157 -10.016267 0 1588400 -10.016267 -10.016267 -0.00046467859 -9.8573017e-05 -0.00039290863 -0.00090255412 -10.016267 0 1588500 -10.016267 -10.016267 -3.7695597e-05 -1.1732875e-05 -5.8609998e-05 -4.2743918e-05 -10.016267 0 1588512 -10.016267 -10.016267 -5.6377967e-07 -6.7279492e-06 4.3237416e-06 7.1286858e-07 -10.016267 0 Loop time of 5.74389 on 1 procs for 735 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0161258447 -10.0162666299 -10.0162666299 Force two-norm initial, final = 0.0463869 4.25281e-08 Force max component initial, final = 0.0421494 1.76275e-08 Final line search alpha, max atom move = 0.5 8.81375e-09 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5558 | 5.5558 | 5.5558 | 0.0 | 96.73 Neigh | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.32 Comm | 0.042621 | 0.042621 | 0.042621 | 0.0 | 0.74 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.02 Other | | 0.1261 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 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 : 1588512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588512 -10.019725 -10.019725 -6.7628777 4.8120906 -6.5288143 -18.571909 -10.019725 0 1588600 -10.01991 -10.01991 -0.33737762 -0.083844515 -0.3507727 -0.57751563 -10.01991 0 1588700 -10.019913 -10.019913 -0.02613834 -0.047839504 0.22200106 -0.25257658 -10.019913 0 1588800 -10.019913 -10.019913 0.17834782 0.079108865 0.24474043 0.21119416 -10.019913 0 1588900 -10.019915 -10.019915 0.08851689 0.095393366 0.14708745 0.023069851 -10.019915 0 1589000 -10.019915 -10.019915 -0.020988278 0.052825669 -0.063436063 -0.052354439 -10.019915 0 1589100 -10.019915 -10.019915 0.019668097 -0.0059426919 0.024898583 0.040048399 -10.019915 0 1589200 -10.019915 -10.019915 -0.0051272301 -0.0038556505 -0.0055615046 -0.0059645352 -10.019915 0 1589300 -10.019915 -10.019915 -0.00020900881 -0.0001838123 -0.00016037524 -0.0002828389 -10.019915 0 1589400 -10.019915 -10.019915 -5.4956158e-05 -1.1426486e-05 6.2452844e-06 -0.00015968727 -10.019915 0 1589500 -10.019915 -10.019915 7.7401515e-07 5.6765155e-06 1.4842643e-06 -4.8387344e-06 -10.019915 0 1589567 -10.019915 -10.019915 -7.9960739e-10 7.2704358e-09 -5.6947709e-09 -3.9744871e-09 -10.019915 0 Loop time of 8.19343 on 1 procs for 1055 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.019725027 -10.0199149675 -10.0199149675 Force two-norm initial, final = 0.054195 5.84159e-11 Force max component initial, final = 0.048663 1.90433e-11 Final line search alpha, max atom move = 0.5 9.52167e-12 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9354 | 7.9354 | 7.9354 | 0.0 | 96.85 Neigh | 0.01749 | 0.01749 | 0.01749 | 0.0 | 0.21 Comm | 0.059661 | 0.059661 | 0.059661 | 0.0 | 0.73 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.02 Other | | 0.1793 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 1589567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589567 -10.023517 -10.023517 -6.908805 5.9524122 -7.6449189 -19.033908 -10.023517 0 1589600 -10.023707 -10.023707 -0.12790807 -0.32084015 0.037856204 -0.10074028 -10.023707 0 1589700 -10.023722 -10.023722 0.070161857 0.15226898 0.35995944 -0.30174285 -10.023722 0 1589800 -10.023723 -10.023723 0.019623387 0.042247169 0.11851833 -0.10189534 -10.023723 0 1589900 -10.023723 -10.023723 0.01185113 0.062491523 0.013618439 -0.040556572 -10.023723 0 1590000 -10.023723 -10.023723 -0.013183396 -0.022504459 -0.0015199907 -0.015525739 -10.023723 0 1590100 -10.023723 -10.023723 -0.00030602414 -0.00020887513 -0.00039552203 -0.00031367525 -10.023723 0 1590200 -10.023723 -10.023723 -1.6229952e-05 -6.715802e-05 0.00017140905 -0.00015294089 -10.023723 0 1590274 -10.023723 -10.023723 -1.8541583e-07 -5.1947579e-07 -1.197972e-07 8.3025496e-08 -10.023723 0 Loop time of 5.53399 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0235174986 -10.0237229768 -10.0237229768 Force two-norm initial, final = 0.0570715 4.22294e-08 Force max component initial, final = 0.049861 9.43479e-09 Final line search alpha, max atom move = 0.5 4.71739e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3536 | 5.3536 | 5.3536 | 0.0 | 96.74 Neigh | 0.015639 | 0.015639 | 0.015639 | 0.0 | 0.28 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 0.73 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.02 Other | | 0.123 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 1590274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590274 -10.026951 -10.026951 -6.0875565 7.1445453 -8.4971142 -16.9101 -10.026951 0 1590300 -10.027091 -10.027091 -0.3729012 1.9857771 -0.47100784 -2.6334729 -10.027091 0 1590400 -10.027117 -10.027117 0.035510755 -0.0094938139 -0.032268277 0.14829436 -10.027117 0 1590500 -10.027117 -10.027117 0.0084164629 0.010095649 0.014928338 0.00022540136 -10.027117 0 1590600 -10.027117 -10.027117 -0.020210245 -0.023230788 -0.024505978 -0.012893969 -10.027117 0 1590700 -10.027117 -10.027117 0.00050120014 0.00047230025 0.0005568356 0.00047446455 -10.027117 0 1590800 -10.027117 -10.027117 0.00017470061 0.00036689415 0.00016341081 -6.2031356e-06 -10.027117 0 1590900 -10.027117 -10.027117 1.0001232e-05 2.4945454e-05 4.9176416e-06 1.4059933e-07 -10.027117 0 1590979 -10.027117 -10.027117 1.8667632e-07 -5.2247049e-07 2.7565598e-07 8.0684346e-07 -10.027117 0 Loop time of 5.50132 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0269505861 -10.0271172364 -10.0271172364 Force two-norm initial, final = 0.0539284 3.22423e-09 Force max component initial, final = 0.0442862 2.11319e-09 Final line search alpha, max atom move = 0.5 1.0566e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3194 | 5.3194 | 5.3194 | 0.0 | 96.69 Neigh | 0.019658 | 0.019658 | 0.019658 | 0.0 | 0.36 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 0.73 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.02 Other | | 0.1211 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 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 : 1590979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590979 -10.029215 -10.029215 -3.8600486 8.2949733 -8.9001539 -10.974965 -10.029215 0 1591000 -10.02928 -10.02928 0.2612996 -1.717578 2.3693433 0.13213346 -10.02928 0 1591100 -10.029287 -10.029287 0.21133572 0.18029708 0.10758603 0.34612405 -10.029287 0 1591200 -10.029288 -10.029288 -0.15330614 -0.079597645 -0.14454262 -0.23577814 -10.029288 0 1591300 -10.029288 -10.029288 0.021575307 0.044397211 -0.0039823082 0.02431102 -10.029288 0 1591400 -10.029288 -10.029288 -0.0023241463 -0.0014678777 -0.0027121601 -0.002792401 -10.029288 0 1591500 -10.029288 -10.029288 0.00076370068 0.0021083023 0.0010267693 -0.0008439695 -10.029288 0 1591600 -10.029288 -10.029288 -3.7285493e-05 -0.00024689007 -0.00053352338 0.00066855697 -10.029288 0 1591681 -10.029288 -10.029288 1.0435747e-05 2.1720164e-05 1.8122562e-05 -8.5354837e-06 -10.029288 0 Loop time of 5.52115 on 1 procs for 702 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0292154224 -10.0292881247 -10.0292881247 Force two-norm initial, final = 0.0434046 1.34991e-07 Force max component initial, final = 0.0287362 5.68493e-08 Final line search alpha, max atom move = 1 5.68493e-08 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.35 | 5.35 | 5.35 | 0.0 | 96.90 Neigh | 0.0080647 | 0.0080647 | 0.0080647 | 0.0 | 0.15 Comm | 0.039761 | 0.039761 | 0.039761 | 0.0 | 0.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1222 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 1591681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591681 -10.029349 -10.029349 -0.075183409 8.9666736 -8.6872556 -0.5049682 -10.029349 0 1591700 -10.029354 -10.029354 0.014739142 -0.017991861 -0.064483671 0.12669296 -10.029354 0 1591800 -10.029354 -10.029354 -0.0022200997 -0.0026416558 -0.00011919947 -0.0038994439 -10.029354 0 1591900 -10.029354 -10.029354 0.0005977069 0.0008290163 1.2411987e-05 0.00095169242 -10.029354 0 1592000 -10.029354 -10.029354 -0.00024564526 -0.00035757527 -0.00014781661 -0.00023154391 -10.029354 0 1592050 -10.029354 -10.029354 2.4527541e-08 -3.0951331e-07 6.2059892e-07 -2.3750298e-07 -10.029354 0 Loop time of 2.86064 on 1 procs for 369 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 = -10.0293488453 -10.0293541689 -10.0293541689 Force two-norm initial, final = 0.0327132 5.45099e-09 Force max component initial, final = 0.0234747 1.62507e-09 Final line search alpha, max atom move = 1 1.62507e-09 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7766 | 2.7766 | 2.7766 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 0.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.02 Other | | 0.06316 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 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 : 1592050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592050 -10.026637 -10.026637 5.1341561 9.1529226 -7.5528485 13.802394 -10.026637 0 1592100 -10.026736 -10.026736 -0.03700721 -0.42993005 -0.014598899 0.33350732 -10.026736 0 1592200 -10.026739 -10.026739 0.0050547825 0.088594083 0.0083039602 -0.081733696 -10.026739 0 1592300 -10.026739 -10.026739 0.0028474593 -0.057714536 -0.054853748 0.12111066 -10.026739 0 1592400 -10.026739 -10.026739 -0.062946676 -0.076675856 -0.030355477 -0.081808695 -10.026739 0 1592500 -10.026739 -10.026739 0.010260231 -0.0021600749 0.024535809 0.0084049603 -10.026739 0 1592600 -10.026739 -10.026739 0.00010149789 0.00020324436 0.00042205212 -0.00032080282 -10.026739 0 1592627 -10.026739 -10.026739 -0.00091724169 -0.0020919216 0.00067125645 -0.0013310599 -10.026739 0 Loop time of 4.45411 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.026637046 -10.0267392838 -10.0267392838 Force two-norm initial, final = 0.0483755 6.77474e-06 Force max component initial, final = 0.0361344 5.47669e-06 Final line search alpha, max atom move = 1 5.47669e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3209 | 4.3209 | 4.3209 | 0.0 | 97.01 Neigh | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 0.10 Comm | 0.03176 | 0.03176 | 0.03176 | 0.0 | 0.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.09621 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1592627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592627 -10.021135 -10.021135 10.543957 8.3343109 -5.7876315 29.085191 -10.021135 0 1592700 -10.021545 -10.021545 -0.098463772 -0.1262277 -0.036151483 -0.13301213 -10.021545 0 1592800 -10.02155 -10.02155 0.036655388 0.082823407 -0.090207927 0.11735069 -10.02155 0 1592900 -10.02155 -10.02155 0.054437157 0.13649532 0.021048136 0.0057680102 -10.02155 0 1593000 -10.021551 -10.021551 0.029351567 0.021144384 -0.012460834 0.079371151 -10.021551 0 1593100 -10.021551 -10.021551 -0.00051371192 -0.015700249 -0.0073168863 0.021475999 -10.021551 0 1593200 -10.021551 -10.021551 -0.00015460775 0.0036178906 0.0056685632 -0.0097502771 -10.021551 0 1593300 -10.021551 -10.021551 0.00030068704 -0.00067702927 -0.002897535 0.0044766254 -10.021551 0 1593400 -10.021551 -10.021551 -7.5788995e-05 -2.7599375e-05 -1.2287644e-05 -0.00018747997 -10.021551 0 1593482 -10.021551 -10.021551 -5.5398678e-06 -2.9123916e-06 -2.3983081e-06 -1.1308904e-05 -10.021551 0 Loop time of 6.72421 on 1 procs for 855 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 = -10.0211351958 -10.0215507358 -10.0215507358 Force two-norm initial, final = 0.082525 3.74357e-08 Force max component initial, final = 0.0761571 2.96087e-08 Final line search alpha, max atom move = 1 2.96087e-08 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5054 | 6.5054 | 6.5054 | 0.0 | 96.75 Neigh | 0.020811 | 0.020811 | 0.020811 | 0.0 | 0.31 Comm | 0.04933 | 0.04933 | 0.04933 | 0.0 | 0.73 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.1475 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 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 : 1593482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593482 -10.013737 -10.013737 14.793748 6.5907307 -3.9056218 41.696135 -10.013737 0 1593500 -10.014441 -10.014441 -0.43721996 0.61501052 -1.9958867 0.069216257 -10.014441 0 1593600 -10.014528 -10.014528 0.33218632 0.2838035 0.15070053 0.56205492 -10.014528 0 1593700 -10.01453 -10.01453 -0.089502944 -0.17727939 0.096522051 -0.18775149 -10.01453 0 1593800 -10.014531 -10.014531 0.091846622 0.16263028 -0.037823831 0.15073342 -10.014531 0 1593900 -10.014532 -10.014532 0.0023956617 -0.062082803 0.087552493 -0.018282705 -10.014532 0 1594000 -10.014532 -10.014532 -0.014769147 -0.036365902 -0.037104103 0.029162564 -10.014532 0 1594100 -10.014532 -10.014532 -0.015669294 -0.0095371396 -0.0075318591 -0.029938884 -10.014532 0 1594200 -10.014532 -10.014532 -0.00015857301 -0.00010283265 -0.00011407207 -0.00025881431 -10.014532 0 1594300 -10.014532 -10.014532 0.0001228468 0.00018231313 8.8824829e-05 9.7402449e-05 -10.014532 0 1594400 -10.014532 -10.014532 1.2516641e-05 5.299198e-06 2.2667958e-06 2.9983929e-05 -10.014532 0 1594500 -10.014532 -10.014532 -1.7318418e-06 -7.6306522e-06 -4.2859834e-06 6.7211101e-06 -10.014532 0 1594539 -10.014532 -10.014532 -5.7305904e-11 1.066454e-08 -3.3444592e-09 -7.4919986e-09 -10.014532 0 Loop time of 8.32574 on 1 procs for 1057 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 = -10.0137368201 -10.0145321693 -10.0145321693 Force two-norm initial, final = 0.113754 6.09976e-09 Force max component initial, final = 0.109215 1.36067e-09 Final line search alpha, max atom move = 0.5 6.80334e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0432 | 8.0432 | 8.0432 | 0.0 | 96.61 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 0.45 Comm | 0.06237 | 0.06237 | 0.06237 | 0.0 | 0.75 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.02 Other | | 0.181 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 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 : 1594539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594539 -10.005581 -10.005581 17.053475 4.3449661 -2.3152066 49.130665 -10.005581 0 1594600 -10.00659 -10.00659 -0.03477707 -0.054018736 -0.33594282 0.28563035 -10.00659 0 1594700 -10.006634 -10.006634 -0.0070392997 -0.034244747 0.070522886 -0.057396038 -10.006634 0 1594800 -10.006634 -10.006634 0.030904009 0.070678843 0.017042016 0.0049911661 -10.006634 0 1594900 -10.006634 -10.006634 -0.00020133192 -0.0032297686 -0.0031136328 0.0057394056 -10.006634 0 1595000 -10.006634 -10.006634 -0.00057451365 -0.0021217325 -0.00051457025 0.00091276175 -10.006634 0 1595100 -10.006634 -10.006634 -2.8816757e-05 -3.4810996e-05 1.8143065e-06 -5.3453583e-05 -10.006634 0 1595111 -10.006634 -10.006634 -2.0072509e-05 -7.5478831e-06 -3.855033e-05 -1.4119313e-05 -10.006634 0 Loop time of 4.39064 on 1 procs for 572 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0055813069 -10.0066343858 -10.0066343858 Force two-norm initial, final = 0.132535 2.76682e-07 Force max component initial, final = 0.12875 1.01081e-07 Final line search alpha, max atom move = 0.5 5.05404e-08 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.238 | 4.238 | 4.238 | 0.0 | 96.52 Neigh | 0.023573 | 0.023573 | 0.023573 | 0.0 | 0.54 Comm | 0.032349 | 0.032349 | 0.032349 | 0.0 | 0.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.02 Other | | 0.09585 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48489 ave 48489 max 48489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48489 Ave neighs/atom = 418.009 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 : 1595111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595111 -9.9975476 -9.9975476 17.463519 2.1773636 -1.1563544 51.369548 -9.9975476 0 1595200 -9.9986495 -9.9986495 -0.56152053 0.25766403 -4.1188826 2.176657 -9.9986495 0 1595300 -9.9986636 -9.9986636 -0.05267927 0.19145303 -0.073419335 -0.27607151 -9.9986636 0 1595400 -9.9986643 -9.9986643 -0.067984035 -0.13536289 -0.05349897 -0.015090241 -9.9986643 0 1595500 -9.9986648 -9.9986648 0.024507955 0.027274913 0.023530484 0.022718467 -9.9986648 0 1595600 -9.9986648 -9.9986648 -0.001798036 -0.0023004621 -0.0063947252 0.0033010794 -9.9986648 0 1595700 -9.9986648 -9.9986648 -4.4438884e-05 0.00066598076 -0.00035003225 -0.00044926517 -9.9986648 0 1595800 -9.9986648 -9.9986648 3.2136752e-06 -1.6925248e-06 2.7453384e-06 8.5882121e-06 -9.9986648 0 1595817 -9.9986648 -9.9986648 -2.1649764e-07 -9.5245017e-08 -3.4198353e-07 -2.1226437e-07 -9.9986648 0 Loop time of 5.46224 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99754762797 -9.99866482239 -9.99866482239 Force two-norm initial, final = 0.13805 2.27618e-08 Force max component initial, final = 0.134694 4.99001e-09 Final line search alpha, max atom move = 0.5 2.495e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2614 | 5.2614 | 5.2614 | 0.0 | 96.32 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.73 Comm | 0.040719 | 0.040719 | 0.040719 | 0.0 | 0.75 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1194 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1595817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595817 -9.9901026 -9.9901026 16.532745 0.19929923 -0.47112125 49.870058 -9.9901026 0 1595900 -9.9911181 -9.9911181 -2.8260579 -4.099271 -1.1152571 -3.2636456 -9.9911181 0 1596000 -9.991138 -9.991138 0.016160752 -0.088352987 -0.18109014 0.31792538 -9.991138 0 1596100 -9.9911382 -9.9911382 -0.0075712338 0.0027748334 0.0083077598 -0.033796295 -9.9911382 0 1596200 -9.9911382 -9.9911382 -0.00085209767 -0.00032579613 -0.0015807968 -0.0006497001 -9.9911382 0 1596300 -9.9911382 -9.9911382 -0.00012196532 -0.00011413531 -0.0006459775 0.00039421686 -9.9911382 0 1596342 -9.9911382 -9.9911382 -0.0002885634 -0.00028803593 -1.2322949e-06 -0.00057642198 -9.9911382 0 Loop time of 4.10561 on 1 procs for 525 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99010256832 -9.99113819024 -9.99113819024 Force two-norm initial, final = 0.133864 1.79207e-06 Force max component initial, final = 0.130842 1.51225e-06 Final line search alpha, max atom move = 1 1.51225e-06 Iterations, force evaluations = 525 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9477 | 3.9477 | 3.9477 | 0.0 | 96.15 Neigh | 0.03629 | 0.03629 | 0.03629 | 0.0 | 0.88 Comm | 0.031493 | 0.031493 | 0.031493 | 0.0 | 0.77 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.02 Other | | 0.08927 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 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 : 1596342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596342 -9.9834635 -9.9834635 15.113209 -0.96167377 -0.024327378 46.325629 -9.9834635 0 1596400 -9.9843266 -9.9843266 -0.078841663 0.05386194 0.43525186 -0.72563879 -9.9843266 0 1596500 -9.9843438 -9.9843438 -0.083827078 -0.18830406 -0.15621037 0.093033198 -9.9843438 0 1596600 -9.9843441 -9.9843441 0.014555854 -0.10178525 0.13973408 0.0057187311 -9.9843441 0 1596700 -9.9843442 -9.9843442 -0.0059187839 0.0017324436 -0.013230702 -0.006258093 -9.9843442 0 1596800 -9.9843442 -9.9843442 -0.0038133563 -0.0018357947 -0.0025347785 -0.0070694957 -9.9843442 0 1596900 -9.9843442 -9.9843442 1.6692383e-05 -0.001004752 -0.00032646622 0.0013812953 -9.9843442 0 1597000 -9.9843442 -9.9843442 0.0010335343 0.0017295204 0.0011525689 0.00021851354 -9.9843442 0 1597100 -9.9843442 -9.9843442 -0.0024107483 -0.0024609247 -0.003347569 -0.0014237513 -9.9843442 0 1597200 -9.9843442 -9.9843442 -6.073804e-08 -1.7284388e-07 -1.3379792e-07 1.2442767e-07 -9.9843442 0 1597218 -9.9843442 -9.9843442 6.8856169e-08 1.229351e-07 8.5963089e-08 -2.3296772e-09 -9.9843442 0 Loop time of 6.87355 on 1 procs for 876 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98346345994 -9.98434420564 -9.98434420564 Force two-norm initial, final = 0.124331 6.05485e-10 Force max component initial, final = 0.121615 3.22948e-10 Final line search alpha, max atom move = 0.5 1.61474e-10 Iterations, force evaluations = 876 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6424 | 6.6424 | 6.6424 | 0.0 | 96.64 Neigh | 0.028046 | 0.028046 | 0.028046 | 0.0 | 0.41 Comm | 0.050197 | 0.050197 | 0.050197 | 0.0 | 0.73 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.01 Other | | 0.1516 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 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 : 1597218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597218 -9.9777101 -9.9777101 13.127004 -1.7089463 0.16274526 40.927212 -9.9777101 0 1597300 -9.9783868 -9.9783868 -0.24316011 0.052807472 0.10026926 -0.88255707 -9.9783868 0 1597400 -9.9783992 -9.9783992 -0.067713795 -0.48689836 0.11684056 0.16691641 -9.9783992 0 1597500 -9.9784024 -9.9784024 0.037845705 -0.056721075 0.41081848 -0.24056029 -9.9784024 0 1597600 -9.9784046 -9.9784046 0.11263379 0.11258796 0.080597945 0.14471546 -9.9784046 0 1597700 -9.978405 -9.978405 -0.046345445 0.071420258 -0.075666455 -0.13479014 -9.978405 0 1597800 -9.9784052 -9.9784052 -0.0015399496 -0.048445345 0.021240178 0.022585318 -9.9784052 0 1597900 -9.9784052 -9.9784052 0.038366268 0.051794917 0.015339855 0.04796403 -9.9784052 0 1598000 -9.9784052 -9.9784052 0.00049273661 0.00081785159 -0.0010450425 0.0017054008 -9.9784052 0 1598100 -9.9784052 -9.9784052 0.00021917149 -0.00035846286 0.00075812494 0.0002578524 -9.9784052 0 1598142 -9.9784052 -9.9784052 0.00026788298 -0.00016537797 0.001302629 -0.00033360213 -9.9784052 0 Loop time of 7.24111 on 1 procs for 924 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 = -9.97771012475 -9.97840524992 -9.97840524992 Force two-norm initial, final = 0.109939 3.61849e-06 Force max component initial, final = 0.107505 3.42324e-06 Final line search alpha, max atom move = 1 3.42324e-06 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0079 | 7.0079 | 7.0079 | 0.0 | 96.78 Neigh | 0.019052 | 0.019052 | 0.019052 | 0.0 | 0.26 Comm | 0.05228 | 0.05228 | 0.05228 | 0.0 | 0.72 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.1605 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1598142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598142 -9.9728127 -9.9728127 11.258543 -1.9216489 0.19624361 35.501035 -9.9728127 0 1598200 -9.9733248 -9.9733248 -0.32805084 -0.32213491 -0.37590164 -0.28611597 -9.9733248 0 1598300 -9.9733368 -9.9733368 -0.24303802 -0.50346775 -0.05854463 -0.16710168 -9.9733368 0 1598400 -9.973337 -9.973337 0.01706774 -0.11096226 0.022320716 0.13984476 -9.973337 0 1598500 -9.9733372 -9.9733372 0.0012353773 -0.015338587 -0.0093078479 0.028352567 -9.9733372 0 1598600 -9.9733372 -9.9733372 0.0029428418 -0.027779724 0.002005827 0.034602423 -9.9733372 0 1598700 -9.9733372 -9.9733372 0.00030549161 0.00041714456 0.00017390722 0.00032542303 -9.9733372 0 1598800 -9.9733372 -9.9733372 0.00016885386 0.00065129553 7.9301627e-05 -0.00022403559 -9.9733372 0 1598863 -9.9733372 -9.9733372 -6.1962323e-08 -1.2987416e-08 -1.5088113e-07 -2.2018427e-08 -9.9733372 0 Loop time of 5.55406 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97281273117 -9.97333724547 -9.97333724547 Force two-norm initial, final = 0.0954027 6.75674e-09 Force max component initial, final = 0.0933004 1.41784e-09 Final line search alpha, max atom move = 0.5 7.0892e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3678 | 5.3678 | 5.3678 | 0.0 | 96.65 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.41 Comm | 0.040945 | 0.040945 | 0.040945 | 0.0 | 0.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.02 Other | | 0.1216 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1598863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598863 -9.9687511 -9.9687511 9.4020752 -1.9011533 0.3263794 29.781 -9.9687511 0 1598900 -9.9690923 -9.9690923 0.27314546 0.23474193 0.33320871 0.25148573 -9.9690923 0 1599000 -9.9691227 -9.9691227 0.018466051 0.004130048 -0.027272231 0.078540335 -9.9691227 0 1599100 -9.9691229 -9.9691229 0.040662308 0.036870928 0.016086139 0.069029856 -9.9691229 0 1599200 -9.9691229 -9.9691229 0.047967508 0.080874093 -0.075279072 0.1383075 -9.9691229 0 1599300 -9.969123 -9.969123 0.017585936 0.018857178 0.0024438368 0.031456793 -9.969123 0 1599400 -9.969123 -9.969123 -0.012912068 -0.01867306 -0.014487096 -0.0055760473 -9.969123 0 1599500 -9.969123 -9.969123 0.0044526718 -0.00052688071 0.0062015689 0.0076833273 -9.969123 0 1599600 -9.969123 -9.969123 -0.00078952828 -0.00054997856 -0.00064708982 -0.0011715165 -9.969123 0 1599700 -9.969123 -9.969123 1.2982709e-05 0.00020008749 -0.00021463353 5.3494162e-05 -9.969123 0 1599755 -9.969123 -9.969123 3.9276001e-05 0.00010849037 -0.00012461204 0.00013394967 -9.969123 0 Loop time of 6.91562 on 1 procs for 892 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96875111999 -9.96912297497 -9.96912297497 Force two-norm initial, final = 0.080078 5.79742e-07 Force max component initial, final = 0.078304 3.52198e-07 Final line search alpha, max atom move = 1 3.52198e-07 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6946 | 6.6946 | 6.6946 | 0.0 | 96.80 Neigh | 0.016916 | 0.016916 | 0.016916 | 0.0 | 0.24 Comm | 0.051021 | 0.051021 | 0.051021 | 0.0 | 0.74 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.02 Other | | 0.1518 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1599755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599755 -9.9654778 -9.9654778 7.4611281 -1.9309646 0.24767909 24.06667 -9.9654778 0 1599800 -9.9657101 -9.9657101 0.29243522 -0.068847335 0.61084723 0.33530578 -9.9657101 0 1599900 -9.9657232 -9.9657232 0.14207898 0.043943715 0.30026841 0.08202481 -9.9657232 0 1600000 -9.9657236 -9.9657236 0.014566139 -0.052739648 0.15570695 -0.059268886 -9.9657236 0 1600100 -9.9657239 -9.9657239 0.00078683096 0.033055869 -0.10784018 0.077144804 -9.9657239 0 1600200 -9.9657239 -9.9657239 0.011299817 0.00020600373 0.0062911489 0.027402298 -9.9657239 0 1600300 -9.9657239 -9.9657239 0.00019703446 0.00013921111 0.00039323449 5.8657785e-05 -9.9657239 0 1600400 -9.9657239 -9.9657239 1.7756005e-07 2.4278533e-07 8.3038093e-07 -5.404861e-07 -9.9657239 0 1600461 -9.9657239 -9.9657239 1.1793502e-09 -4.9050753e-09 6.2214215e-09 2.2217044e-09 -9.9657239 0 Loop time of 5.44814 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96547778671 -9.9657239424 -9.9657239424 Force two-norm initial, final = 0.0647896 2.9319e-10 Force max component initial, final = 0.0633044 5.48772e-11 Final line search alpha, max atom move = 0.5 2.74386e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2748 | 5.2748 | 5.2748 | 0.0 | 96.82 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 0.22 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 0.72 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1600461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600461 -9.962952 -9.962952 5.805871 -1.4333504 0.22949506 18.621468 -9.962952 0 1600500 -9.9630898 -9.9630898 0.50696508 1.2775716 -0.1182954 0.36161909 -9.9630898 0 1600600 -9.9630995 -9.9630995 -0.20030689 -0.093301877 -0.21148296 -0.29613584 -9.9630995 0 1600700 -9.9630998 -9.9630998 -0.059477653 -0.04508702 -0.034005544 -0.099340396 -9.9630998 0 1600800 -9.9631002 -9.9631002 -0.085049299 -0.15688862 -0.075878586 -0.022380691 -9.9631002 0 1600900 -9.9631011 -9.9631011 0.067113037 0.044784696 0.041665199 0.11488922 -9.9631011 0 1601000 -9.9631011 -9.9631011 -0.020757235 -0.015016395 -0.038122204 -0.0091331058 -9.9631011 0 1601100 -9.9631011 -9.9631011 0.00028727757 0.00087827454 0.00093624565 -0.0009526875 -9.9631011 0 1601200 -9.9631011 -9.9631011 -8.7781216e-05 -6.2946322e-05 -0.00011358939 -8.6807936e-05 -9.9631011 0 1601293 -9.9631011 -9.9631011 -2.3906312e-06 1.4315487e-05 -9.5441239e-06 -1.1943257e-05 -9.9631011 0 Loop time of 6.45872 on 1 procs for 832 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96295196656 -9.96310107998 -9.96310107998 Force two-norm initial, final = 0.0501175 5.5859e-08 Force max component initial, final = 0.0489975 3.7678e-08 Final line search alpha, max atom move = 1 3.7678e-08 Iterations, force evaluations = 832 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2488 | 6.2488 | 6.2488 | 0.0 | 96.75 Neigh | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.29 Comm | 0.047638 | 0.047638 | 0.047638 | 0.0 | 0.74 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.02 Other | | 0.1423 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601293 -9.9611416 -9.9611416 3.9811441 -1.3016623 0.026658258 13.218436 -9.9611416 0 1601300 -9.9611916 -9.9611916 0.54294684 0.844383 1.1206132 -0.33615567 -9.9611916 0 1601400 -9.9612153 -9.9612153 -0.38162479 -0.42518392 -0.73469007 0.014999609 -9.9612153 0 1601500 -9.9612176 -9.9612176 -0.11104245 0.076532601 -0.21645571 -0.19320424 -9.9612176 0 1601600 -9.961218 -9.961218 -0.072257331 -0.15428166 0.027938275 -0.090428605 -9.961218 0 1601700 -9.9612183 -9.9612183 0.002660058 0.010569918 -0.0048558349 0.0022660906 -9.9612183 0 1601800 -9.9612183 -9.9612183 -0.022528998 -0.025442819 -0.01868053 -0.023463646 -9.9612183 0 1601900 -9.9612183 -9.9612183 -0.00082834864 -0.0013096195 -0.00054514792 -0.0006302785 -9.9612183 0 1601999 -9.9612183 -9.9612183 1.1971398e-10 -2.6827155e-06 -1.9839597e-07 2.8814706e-06 -9.9612183 0 Loop time of 5.47391 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96114155962 -9.961218303 -9.961218303 Force two-norm initial, final = 0.035645 7.71718e-08 Force max component initial, final = 0.0347899 1.54781e-08 Final line search alpha, max atom move = 0.5 7.73905e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3044 | 5.3044 | 5.3044 | 0.0 | 96.90 Neigh | 0.0091023 | 0.0091023 | 0.0091023 | 0.0 | 0.17 Comm | 0.039371 | 0.039371 | 0.039371 | 0.0 | 0.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.12 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1601999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601999 -9.9600237 -9.9600237 2.5879896 -0.6524689 0.29754901 8.1188886 -9.9600237 0 1602000 -9.9600252 -9.9600252 -1.5839222 -2.0284321 -1.7355715 -0.98776303 -9.9600252 0 1602100 -9.9600533 -9.9600533 -0.032522245 -0.033325098 0.1171616 -0.18140324 -9.9600533 0 1602200 -9.9600535 -9.9600535 -0.014310853 0.006932954 -0.021640029 -0.028225483 -9.9600535 0 1602300 -9.9600535 -9.9600535 -0.001086127 0.0039172268 -0.004462458 -0.0027131498 -9.9600535 0 1602400 -9.9600535 -9.9600535 -0.0019384319 -0.0012385868 -0.0022947386 -0.0022819703 -9.9600535 0 1602500 -9.9600535 -9.9600535 0.000624172 0.00078510744 0.0007412272 0.00034618136 -9.9600535 0 1602600 -9.9600535 -9.9600535 5.8796801e-08 -2.5219868e-05 -1.520387e-05 4.0600128e-05 -9.9600535 0 1602700 -9.9600535 -9.9600535 -5.93117e-07 1.7451345e-06 -6.7810088e-07 -2.8463846e-06 -9.9600535 0 1602725 -9.9600535 -9.9600535 -1.2734483e-08 -1.6384365e-08 -5.9871905e-08 3.8052822e-08 -9.9600535 0 Loop time of 5.54202 on 1 procs for 726 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96002373828 -9.96005349704 -9.96005349704 Force two-norm initial, final = 0.0218796 2.40654e-09 Force max component initial, final = 0.0213723 4.65258e-10 Final line search alpha, max atom move = 0.5 2.32629e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3682 | 5.3682 | 5.3682 | 0.0 | 96.86 Neigh | 0.0091531 | 0.0091531 | 0.0091531 | 0.0 | 0.17 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 0.74 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.02 Other | | 0.1225 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1602725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602725 -9.9595873 -9.9595873 1.0951249 -0.13853592 0.01491239 3.4089982 -9.9595873 0 1602800 -9.9595921 -9.9595921 -0.17620281 -0.083436743 -0.16444095 -0.28073074 -9.9595921 0 1602900 -9.9595923 -9.9595923 0.025089954 0.00078200857 -0.00047993732 0.074967791 -9.9595923 0 1603000 -9.9595923 -9.9595923 0.00024754689 0.001217644 0.0074151361 -0.0078901394 -9.9595923 0 1603100 -9.9595923 -9.9595923 -0.0021845739 -0.00084999315 0.0016995282 -0.0074032569 -9.9595923 0 1603200 -9.9595923 -9.9595923 -0.0012792439 -0.0019231931 0.001601264 -0.0035158024 -9.9595923 0 1603300 -9.9595923 -9.9595923 -0.0001086333 -0.00030069693 0.00053319821 -0.00055840119 -9.9595923 0 1603326 -9.9595923 -9.9595923 -0.00048955141 0.00033601465 -0.00063865102 -0.0011660179 -9.9595923 0 Loop time of 4.61939 on 1 procs for 601 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95958730081 -9.95959227238 -9.95959227238 Force two-norm initial, final = 0.00914353 3.62311e-06 Force max component initial, final = 0.00897497 3.06982e-06 Final line search alpha, max atom move = 1 3.06982e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4783 | 4.4783 | 4.4783 | 0.0 | 96.95 Neigh | 0.0043788 | 0.0043788 | 0.0043788 | 0.0 | 0.09 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 0.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1028 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603326 -9.9598162 -9.9598162 -0.56731938 0.014195425 -0.042368138 -1.6737854 -9.9598162 0 1603400 -9.9598173 -9.9598173 0.0014717572 0.040857336 -0.033741374 -0.0027006902 -9.9598173 0 1603500 -9.9598173 -9.9598173 -0.00023630918 -0.0039462151 0.0049631936 -0.001725906 -9.9598173 0 1603600 -9.9598173 -9.9598173 -0.00097246404 0.0047781958 -0.010308263 0.0026126753 -9.9598173 0 1603700 -9.9598173 -9.9598173 -0.00078344651 -0.0019128516 -0.0014866694 0.0010491815 -9.9598173 0 1603800 -9.9598173 -9.9598173 -0.0002775665 -0.00018958792 -0.00020080844 -0.00044230315 -9.9598173 0 1603900 -9.9598173 -9.9598173 5.7685541e-06 2.3050101e-05 1.6212797e-05 -2.1957235e-05 -9.9598173 0 1604000 -9.9598173 -9.9598173 6.8793047e-06 6.3621507e-06 6.5336453e-06 7.7421181e-06 -9.9598173 0 1604032 -9.9598173 -9.9598173 1.687596e-09 -1.954211e-07 2.2952767e-07 -2.9043787e-08 -9.9598173 0 Loop time of 5.46219 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95981617753 -9.95981732326 -9.95981732326 Force two-norm initial, final = 0.0044804 9.72378e-09 Force max component initial, final = 0.00440685 1.9911e-09 Final line search alpha, max atom move = 0.5 9.95548e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3018 | 5.3018 | 5.3018 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039173 | 0.039173 | 0.039173 | 0.0 | 0.72 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.1201 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1604032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604032 -9.9607121 -9.9607121 -1.9359259 0.56821767 -0.18471985 -6.1912756 -9.9607121 0 1604100 -9.9607295 -9.9607295 -0.022477395 0.46970504 -0.12468732 -0.41244991 -9.9607295 0 1604200 -9.96073 -9.96073 -0.037671625 0.0077224176 0.0055626931 -0.12629999 -9.96073 0 1604300 -9.9607301 -9.9607301 0.01144433 0.014066434 0.017171692 0.0030948652 -9.9607301 0 1604400 -9.9607301 -9.9607301 0.00055576403 0.0011668044 7.2851373e-05 0.00042763633 -9.9607301 0 1604500 -9.9607301 -9.9607301 -3.3593573e-05 -2.6567465e-05 -5.6935567e-05 -1.7277688e-05 -9.9607301 0 1604600 -9.9607301 -9.9607301 -2.3049629e-05 -3.1392188e-05 -2.6292155e-06 -3.5127482e-05 -9.9607301 0 1604700 -9.9607301 -9.9607301 -6.877522e-08 -1.5200184e-07 -1.6996776e-07 1.1564394e-07 -9.9607301 0 1604702 -9.9607301 -9.9607301 -4.2374963e-08 -2.5880165e-08 -2.1686341e-08 -7.9558382e-08 -9.9607301 0 Loop time of 5.22737 on 1 procs for 670 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96071212628 -9.96073006656 -9.96073006656 Force two-norm initial, final = 0.0166897 2.85398e-10 Force max component initial, final = 0.0163004 2.0946e-10 Final line search alpha, max atom move = 1 2.0946e-10 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0713 | 5.0713 | 5.0713 | 0.0 | 97.01 Neigh | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 0.05 Comm | 0.037264 | 0.037264 | 0.037264 | 0.0 | 0.71 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.1154 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1604702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604702 -9.9622933 -9.9622933 -3.2244844 1.0120114 -0.11536093 -10.570104 -9.9622933 0 1604800 -9.9623473 -9.9623473 0.068607004 0.050320119 -0.013643341 0.16914424 -9.9623473 0 1604900 -9.9623478 -9.9623478 0.0060758996 -0.0027010952 0.028724186 -0.0077953926 -9.9623478 0 1605000 -9.9623478 -9.9623478 -4.5035955e-05 -0.00015021063 -0.00040458868 0.00041969145 -9.9623478 0 1605042 -9.9623478 -9.9623478 1.5222707e-06 -0.00088951621 6.7625052e-05 0.00082645797 -9.9623478 0 Loop time of 2.69477 on 1 procs for 340 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96229330994 -9.96234780715 -9.96234780715 Force two-norm initial, final = 0.02851 3.27119e-06 Force max component initial, final = 0.0278263 2.34129e-06 Final line search alpha, max atom move = 1 2.34129e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6082 | 2.6082 | 2.6082 | 0.0 | 96.79 Neigh | 0.0064301 | 0.0064301 | 0.0064301 | 0.0 | 0.24 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.74 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.02 Other | | 0.05975 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1605042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605042 -9.9645831 -9.9645831 -4.7635535 1.1482078 -0.19054378 -15.248325 -9.9645831 0 1605100 -9.9646905 -9.9646905 0.50733723 -0.55779846 0.73107534 1.3487348 -9.9646905 0 1605200 -9.9646947 -9.9646947 0.10133537 0.39375414 0.13490946 -0.2246575 -9.9646947 0 1605300 -9.9646959 -9.9646959 -0.089473512 -0.21094601 -0.080261014 0.022786483 -9.9646959 0 1605400 -9.9646963 -9.9646963 0.0030319758 0.00032732784 0.0020711959 0.0066974037 -9.9646963 0 1605500 -9.9646964 -9.9646964 -0.0026252902 -0.0020670884 -0.0003354329 -0.0054733494 -9.9646964 0 1605600 -9.9646964 -9.9646964 0.0002021876 0.00023724004 0.00019880415 0.00017051861 -9.9646964 0 1605643 -9.9646964 -9.9646964 -3.7368637e-05 8.1516528e-06 -0.0001313586 1.1101032e-05 -9.9646964 0 Loop time of 4.57557 on 1 procs for 601 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96458310868 -9.96469640676 -9.96469640676 Force two-norm initial, final = 0.0410358 3.49607e-07 Force max component initial, final = 0.0401355 3.45679e-07 Final line search alpha, max atom move = 1 3.45679e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4315 | 4.4315 | 4.4315 | 0.0 | 96.85 Neigh | 0.011125 | 0.011125 | 0.011125 | 0.0 | 0.24 Comm | 0.032991 | 0.032991 | 0.032991 | 0.0 | 0.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.02 Other | | 0.09906 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1605643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605643 -9.9676126 -9.9676126 -6.2072973 1.4101852 -0.31780089 -19.714276 -9.9676126 0 1605700 -9.9677941 -9.9677941 0.42889822 -1.2621265 0.85539826 1.6934229 -9.9677941 0 1605800 -9.9678042 -9.9678042 0.22433103 -0.045351863 -0.17686671 0.89521166 -9.9678042 0 1605900 -9.9678053 -9.9678053 0.017160882 0.053141741 -0.16639457 0.16473548 -9.9678053 0 1606000 -9.9678055 -9.9678055 0.0010435628 0.13705974 -0.043346279 -0.090582769 -9.9678055 0 1606100 -9.9678056 -9.9678056 0.007587322 0.007680076 -0.0090432685 0.024125159 -9.9678056 0 1606200 -9.9678056 -9.9678056 -0.016687948 -0.01505692 -0.018399555 -0.016607368 -9.9678056 0 1606300 -9.9678056 -9.9678056 0.0043045268 0.0010220549 0.015632069 -0.0037405437 -9.9678056 0 1606400 -9.9678056 -9.9678056 7.327404e-05 -0.00061434945 0.0005380059 0.00029616567 -9.9678056 0 1606500 -9.9678056 -9.9678056 -5.8130645e-05 1.885421e-05 -4.9017109e-05 -0.00014422904 -9.9678056 0 1606600 -9.9678056 -9.9678056 1.7874965e-05 9.5147083e-06 1.5641269e-05 2.8468919e-05 -9.9678056 0 1606614 -9.9678056 -9.9678056 3.5012596e-05 3.5235853e-05 4.0712966e-05 2.908897e-05 -9.9678056 0 Loop time of 7.47467 on 1 procs for 971 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 = -9.96761256956 -9.96780558379 -9.96780558379 Force two-norm initial, final = 0.0530387 1.61686e-07 Force max component initial, final = 0.0518782 1.07107e-07 Final line search alpha, max atom move = 1 1.07107e-07 Iterations, force evaluations = 971 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2395 | 7.2395 | 7.2395 | 0.0 | 96.85 Neigh | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.20 Comm | 0.055057 | 0.055057 | 0.055057 | 0.0 | 0.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.1639 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1606614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606614 -9.9714223 -9.9714223 -7.5625095 1.5812203 -0.24528581 -24.023463 -9.9714223 0 1606700 -9.9717114 -9.9717114 0.34676661 0.14798404 0.33061689 0.56169889 -9.9717114 0 1606800 -9.9717156 -9.9717156 -0.026684855 -0.025058917 0.048449325 -0.10344497 -9.9717156 0 1606900 -9.9717158 -9.9717158 0.017410327 0.015420603 0.072577817 -0.035767439 -9.9717158 0 1607000 -9.9717159 -9.9717159 -0.031386759 -0.062453818 -0.011345686 -0.020360771 -9.9717159 0 1607100 -9.9717159 -9.9717159 0.0083176815 0.0030705507 0.011869524 0.01001297 -9.9717159 0 1607200 -9.9717159 -9.9717159 -1.6453483e-05 -6.8451138e-05 -9.9891641e-06 2.9079852e-05 -9.9717159 0 1607300 -9.9717159 -9.9717159 -2.2442248e-06 -3.272373e-06 -3.5266121e-06 6.6310618e-08 -9.9717159 0 1607320 -9.9717159 -9.9717159 3.4856194e-10 -1.9598604e-09 1.900057e-09 1.1054892e-09 -9.9717159 0 Loop time of 5.46878 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97142231386 -9.97171586427 -9.97171586427 Force two-norm initial, final = 0.064606 1.4085e-09 Force max component initial, final = 0.0631985 2.62584e-10 Final line search alpha, max atom move = 0.5 1.31292e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2894 | 5.2894 | 5.2894 | 0.0 | 96.72 Neigh | 0.016419 | 0.016419 | 0.016419 | 0.0 | 0.30 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 0.74 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.1215 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607320 -9.976052 -9.976052 -8.8527213 1.644528 -0.036925204 -28.165767 -9.976052 0 1607400 -9.9764611 -9.9764611 0.11419228 0.091528549 0.058598783 0.19244951 -9.9764611 0 1607500 -9.9764662 -9.9764662 0.46035408 0.59062522 0.030912712 0.7595243 -9.9764662 0 1607600 -9.9764665 -9.9764665 -0.09097879 -0.12086855 -0.060100404 -0.091967418 -9.9764665 0 1607700 -9.9764666 -9.9764666 0.0073925265 0.036893149 0.039957683 -0.054673253 -9.9764666 0 1607800 -9.9764666 -9.9764666 0.0018670595 0.0012467836 0.0008440188 0.0035103762 -9.9764666 0 1607900 -9.9764666 -9.9764666 -0.0010394093 -0.00092938156 -0.0013598328 -0.00082901362 -9.9764666 0 1608000 -9.9764666 -9.9764666 1.2454462e-06 9.2855539e-06 3.2176654e-06 -8.7668807e-06 -9.9764666 0 1608026 -9.9764666 -9.9764666 -2.3435638e-08 -8.8679156e-09 -7.6651081e-08 1.5212084e-08 -9.9764666 0 Loop time of 5.68164 on 1 procs for 706 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 = -9.97605197628 -9.97646659423 -9.97646659423 Force two-norm initial, final = 0.0757148 1.26338e-08 Force max component initial, final = 0.0740679 2.49427e-09 Final line search alpha, max atom move = 0.5 1.24713e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.488 | 5.488 | 5.488 | 0.0 | 96.59 Neigh | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.46 Comm | 0.041267 | 0.041267 | 0.041267 | 0.0 | 0.73 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.1251 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1608026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608026 -9.9815332 -9.9815332 -10.248294 1.4400233 -0.0023632406 -32.182541 -9.9815332 0 1608100 -9.9820796 -9.9820796 0.10793101 0.067718566 0.16894425 0.087130208 -9.9820796 0 1608200 -9.9820847 -9.9820847 0.29965416 0.3422441 0.29107579 0.2656426 -9.9820847 0 1608300 -9.982086 -9.982086 -0.041962859 -0.069788453 -0.029081742 -0.027018383 -9.982086 0 1608400 -9.9820864 -9.9820864 -0.067928929 -0.04995929 -0.17681939 0.022991888 -9.9820864 0 1608500 -9.9820866 -9.9820866 -0.015024039 -0.049459283 0.014387158 -0.0099999906 -9.9820866 0 1608600 -9.9820866 -9.9820866 -0.027621218 -0.033215102 -0.024883689 -0.024764864 -9.9820866 0 1608700 -9.9820866 -9.9820866 -0.0063197501 -0.010993384 -0.0028486473 -0.0051172189 -9.9820866 0 1608800 -9.9820866 -9.9820866 0.00024533472 -0.0035486955 0.0094344932 -0.0051497935 -9.9820866 0 1608900 -9.9820866 -9.9820866 -0.00048340278 -0.00035432425 -0.001771727 0.00067584291 -9.9820866 0 1609000 -9.9820866 -9.9820866 0.00055787428 0.00089923171 0.00022835323 0.00054603789 -9.9820866 0 1609081 -9.9820866 -9.9820866 -4.0151597e-05 8.0139559e-05 -0.00013429221 -6.6302136e-05 -9.9820866 0 Loop time of 8.23173 on 1 procs for 1055 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 = -9.98153320756 -9.98208664965 -9.98208664965 Force two-norm initial, final = 0.0864533 7.38858e-07 Force max component initial, final = 0.0845937 3.52838e-07 Final line search alpha, max atom move = 0.5 1.76419e-07 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9588 | 7.9588 | 7.9588 | 0.0 | 96.68 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 0.36 Comm | 0.061399 | 0.061399 | 0.061399 | 0.0 | 0.75 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.02 Other | | 0.1805 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1609081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609081 -9.9878633 -9.9878633 -11.689054 0.8726538 -0.064929157 -35.874886 -9.9878633 0 1609100 -9.9884536 -9.9884536 -2.2189817 -1.1819917 -8.1604159 2.6854626 -9.9884536 0 1609200 -9.9885618 -9.9885618 -0.0017612169 0.129764 -0.33368865 0.19864099 -9.9885618 0 1609300 -9.9885639 -9.9885639 0.025845003 -0.20618277 0.15527698 0.1284408 -9.9885639 0 1609400 -9.9885652 -9.9885652 -0.05957498 -0.00075537333 -0.1857762 0.0078066331 -9.9885652 0 1609500 -9.9885658 -9.9885658 0.11735812 -0.17151804 0.19895084 0.32464157 -9.9885658 0 1609600 -9.9885658 -9.9885658 0.040828318 0.021152499 0.050206711 0.051125744 -9.9885658 0 1609700 -9.9885658 -9.9885658 0.0028356764 0.0045713162 0.0033655951 0.00057011769 -9.9885658 0 1609800 -9.9885658 -9.9885658 -0.0038517758 -0.0024159233 -0.004584046 -0.0045553581 -9.9885658 0 1609900 -9.9885658 -9.9885658 -0.00028530785 -0.0028368743 -0.0010709797 0.0030519304 -9.9885658 0 1610000 -9.9885658 -9.9885658 0.00082280785 0.00078501011 0.0010585085 0.0006249049 -9.9885658 0 1610100 -9.9885658 -9.9885658 9.9393135e-06 -1.4775598e-05 7.0634572e-06 3.7530082e-05 -9.9885658 0 1610148 -9.9885658 -9.9885658 -1.0088323e-07 2.4544949e-06 -2.7663465e-06 9.2019435e-09 -9.9885658 0 Loop time of 8.25896 on 1 procs for 1067 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 = -9.98786328016 -9.98856583046 -9.98856583046 Force two-norm initial, final = 0.0963018 3.5277e-08 Force max component initial, final = 0.0942522 7.2643e-09 Final line search alpha, max atom move = 0.5 3.63215e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9815 | 7.9815 | 7.9815 | 0.0 | 96.64 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.39 Comm | 0.06119 | 0.06119 | 0.06119 | 0.0 | 0.74 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.02 Other | | 0.1825 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 28 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 : 1610148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610148 -9.9949873 -9.9949873 -13.013639 -0.052124285 0.13858933 -39.127383 -9.9949873 0 1610200 -9.99579 -9.99579 3.8404632 5.6353544 0.28657677 5.5994585 -9.99579 0 1610300 -9.9958317 -9.9958317 0.011883298 0.0054759875 0.016357482 0.013816424 -9.9958317 0 1610400 -9.9958319 -9.9958319 -0.0036314041 -0.0095759803 -0.0019830526 0.00066482041 -9.9958319 0 1610500 -9.9958319 -9.9958319 0.0024093393 -0.037254456 0.031205549 0.013276924 -9.9958319 0 1610600 -9.995832 -9.995832 0.0010904871 0.0013462119 0.00021835817 0.0017068912 -9.995832 0 1610700 -9.995832 -9.995832 0.00062077703 0.0012666459 0.00023048785 0.00036519739 -9.995832 0 1610800 -9.995832 -9.995832 9.0309484e-07 1.6617774e-06 -9.7595235e-08 1.1451024e-06 -9.995832 0 1610859 -9.995832 -9.995832 1.5500923e-09 2.5381586e-07 -1.0406643e-07 -1.4509916e-07 -9.995832 0 Loop time of 5.63789 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9949873311 -9.99583196014 -9.99583196014 Force two-norm initial, final = 0.10497 1.57954e-09 Force max component initial, final = 0.10274 6.66001e-10 Final line search alpha, max atom move = 0.5 3.33e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4491 | 5.4491 | 5.4491 | 0.0 | 96.65 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.40 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 0.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.124 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 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 : 1610859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610859 -10.002731 -10.002731 -13.586924 -1.0332756 0.65930798 -40.386803 -10.002731 0 1610900 -10.00359 -10.00359 3.9983891 2.5225648 6.1495611 3.3230415 -10.00359 0 1611000 -10.003663 -10.003663 -0.12307194 -0.021386042 -0.21924335 -0.12858644 -10.003663 0 1611100 -10.003663 -10.003663 -0.003254983 0.074535692 0.026795742 -0.11109638 -10.003663 0 1611200 -10.003663 -10.003663 0.0072071833 -0.0051481892 0.030655283 -0.0038855435 -10.003663 0 1611300 -10.003663 -10.003663 -0.018202557 -0.048256474 -0.02743407 0.021082874 -10.003663 0 1611400 -10.003663 -10.003663 -0.0004302167 -0.001392091 -0.00032908347 0.00043052432 -10.003663 0 1611448 -10.003663 -10.003663 -4.4470778e-06 2.3186073e-06 7.4744117e-06 -2.3134252e-05 -10.003663 0 Loop time of 4.6823 on 1 procs for 589 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0027306375 -10.0036633325 -10.0036633325 Force two-norm initial, final = 0.108446 1.3459e-07 Force max component initial, final = 0.105984 6.07134e-08 Final line search alpha, max atom move = 1 6.07134e-08 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5104 | 4.5104 | 4.5104 | 0.0 | 96.33 Neigh | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.72 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 0.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.02 Other | | 0.1022 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 1611448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611448 -10.010702 -10.010702 -13.781555 -2.5837104 1.3047609 -40.065714 -10.010702 0 1611500 -10.011602 -10.011602 1.0161059 -1.817802 1.8198381 3.0462817 -10.011602 0 1611600 -10.011635 -10.011635 0.1264886 0.17932927 0.25166358 -0.051527057 -10.011635 0 1611700 -10.011636 -10.011636 -0.012115929 -0.057638801 -0.010586173 0.031877186 -10.011636 0 1611800 -10.011636 -10.011636 -0.0037609361 0.0028146635 0.00023407972 -0.014331552 -10.011636 0 1611900 -10.011636 -10.011636 -0.042804128 -0.063695261 -0.075100646 0.010383524 -10.011636 0 1612000 -10.011636 -10.011636 0.0058898287 0.0087871458 0.006300042 0.0025822982 -10.011636 0 1612100 -10.011636 -10.011636 -1.7176585e-05 -8.8335189e-05 -4.7827933e-05 8.4633366e-05 -10.011636 0 1612145 -10.011636 -10.011636 4.5416142e-05 0.000110524 7.1684959e-05 -4.5960532e-05 -10.011636 0 Loop time of 5.48131 on 1 procs for 697 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.010701658 -10.0116356976 -10.0116356976 Force two-norm initial, final = 0.107807 4.07659e-07 Force max component initial, final = 0.105078 2.89659e-07 Final line search alpha, max atom move = 1 2.89659e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2824 | 5.2824 | 5.2824 | 0.0 | 96.37 Neigh | 0.037836 | 0.037836 | 0.037836 | 0.0 | 0.69 Comm | 0.041954 | 0.041954 | 0.041954 | 0.0 | 0.77 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.1182 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 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 : 1612145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612145 -10.018264 -10.018264 -12.802194 -4.5073962 2.5641322 -36.463318 -10.018264 0 1612200 -10.019017 -10.019017 -1.012428 -0.0010284818 -0.33794041 -2.6983151 -10.019017 0 1612300 -10.019045 -10.019045 -0.083778602 0.035699034 -0.23199744 -0.0550374 -10.019045 0 1612400 -10.019046 -10.019046 0.01786988 0.054782534 0.03328305 -0.034455944 -10.019046 0 1612500 -10.019046 -10.019046 0.0011094188 0.0011051078 0.0010699316 0.001153217 -10.019046 0 1612600 -10.019046 -10.019046 -0.00013861997 -1.1586737e-05 -0.00030924495 -9.502823e-05 -10.019046 0 1612700 -10.019046 -10.019046 -0.00094199193 -0.00041047465 -0.0014590054 -0.00095649576 -10.019046 0 1612800 -10.019046 -10.019046 -0.00024462571 -0.00018621971 -0.00025278057 -0.00029487685 -10.019046 0 1612851 -10.019046 -10.019046 -7.9737486e-07 -3.1511124e-06 5.9534288e-06 -5.1944411e-06 -10.019046 0 Loop time of 5.59388 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182639318 -10.0190457719 -10.0190457719 Force two-norm initial, final = 0.0988397 3.5107e-07 Force max component initial, final = 0.0955735 6.65147e-08 Final line search alpha, max atom move = 0.5 3.32573e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3955 | 5.3955 | 5.3955 | 0.0 | 96.45 Neigh | 0.032265 | 0.032265 | 0.032265 | 0.0 | 0.58 Comm | 0.041675 | 0.041675 | 0.041675 | 0.0 | 0.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.02 Other | | 0.1234 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612851 -10.024468 -10.024468 -10.433707 -6.4484246 4.2142039 -29.066901 -10.024468 0 1612900 -10.024943 -10.024943 -0.90511025 0.4481434 -1.9260387 -1.2374354 -10.024943 0 1613000 -10.024963 -10.024963 -0.034057592 -0.16599927 -0.016228328 0.080054827 -10.024963 0 1613100 -10.024963 -10.024963 -0.0070484298 0.023576507 -0.014463599 -0.030258198 -10.024963 0 1613200 -10.024963 -10.024963 -9.1050812e-05 0.00018444258 -0.00059951327 0.00014191826 -10.024963 0 1613216 -10.024963 -10.024963 1.6920511e-07 1.1699273e-05 -9.8152849e-06 -1.3763725e-06 -10.024963 0 Loop time of 2.86858 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0244681207 -10.0249634978 -10.0249634978 Force two-norm initial, final = 0.0806164 2.45448e-07 Force max component initial, final = 0.0761476 6.42056e-08 Final line search alpha, max atom move = 0.5 3.21028e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.751 | 2.751 | 2.751 | 0.0 | 95.90 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 1.14 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.78 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Other | | 0.06213 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 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 : 1613216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613216 -10.028343 -10.028343 -6.3030169 -7.9726067 6.4546279 -17.391072 -10.028343 0 1613300 -10.028516 -10.028516 0.24480285 0.082128344 0.43891381 0.21336641 -10.028516 0 1613400 -10.028522 -10.028522 -0.090334122 -0.38777383 0.037368906 0.079402556 -10.028522 0 1613500 -10.028522 -10.028522 -0.10898978 -0.12604569 -0.19403027 -0.006893369 -10.028522 0 1613600 -10.028522 -10.028522 0.054373071 0.062283846 0.043144899 0.057690469 -10.028522 0 1613700 -10.028522 -10.028522 0.0087463525 0.015362152 0.028781694 -0.017904788 -10.028522 0 1613800 -10.028522 -10.028522 -0.0087917426 0.0092498948 -0.0047995609 -0.030825562 -10.028522 0 1613900 -10.028522 -10.028522 -0.019914029 -0.022523405 -0.016565221 -0.02065346 -10.028522 0 1614000 -10.028522 -10.028522 0.0072590685 0.015637231 0.0035949216 0.0025450527 -10.028522 0 1614100 -10.028522 -10.028522 0.00039060383 0.00026133324 0.00051965868 0.00039081959 -10.028522 0 1614200 -10.028522 -10.028522 8.3040819e-06 3.7886209e-06 1.1424352e-05 9.699273e-06 -10.028522 0 1614248 -10.028522 -10.028522 -2.0926611e-06 -3.6269091e-06 -5.4417168e-07 -2.1069025e-06 -10.028522 0 Loop time of 8.11598 on 1 procs for 1032 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0283434513 -10.0285224769 -10.0285224769 Force two-norm initial, final = 0.0539084 1.28559e-08 Force max component initial, final = 0.0455419 9.4967e-09 Final line search alpha, max atom move = 1 9.4967e-09 Iterations, force evaluations = 1032 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8421 | 7.8421 | 7.8421 | 0.0 | 96.63 Neigh | 0.032952 | 0.032952 | 0.032952 | 0.0 | 0.41 Comm | 0.06021 | 0.06021 | 0.06021 | 0.0 | 0.74 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.02 Other | | 0.1791 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 1614248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614248 -10.029355 -10.029355 -1.7032002 -9.187082 8.2459433 -4.1684617 -10.029355 0 1614300 -10.029369 -10.029369 -0.071948745 -0.092210515 -0.034823831 -0.08881189 -10.029369 0 1614400 -10.029369 -10.029369 -0.0022598943 -0.0029635608 -0.0032595825 -0.00055653965 -10.029369 0 1614500 -10.029369 -10.029369 0.0069561131 0.0033867219 -0.0011077011 0.018589319 -10.029369 0 1614600 -10.029369 -10.029369 -3.7385905e-05 1.209323e-05 5.2405938e-06 -0.00012949154 -10.029369 0 1614699 -10.029369 -10.029369 4.4141999e-05 9.7105941e-05 -2.8714712e-05 6.4034767e-05 -10.029369 0 Loop time of 3.53306 on 1 procs for 451 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 = -10.02935459 -10.0293690376 -10.0293690376 Force two-norm initial, final = 0.0342051 3.18006e-07 Force max component initial, final = 0.0240527 2.54273e-07 Final line search alpha, max atom move = 1 2.54273e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4275 | 3.4275 | 3.4275 | 0.0 | 97.01 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.06 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.72 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.02 Other | | 0.07728 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614699 -10.027823 -10.027823 2.5753772 -9.235993 9.3245107 7.637614 -10.027823 0 1614700 -10.02783 -10.02783 -3.1072953 -3.2749437 -2.0148739 -4.0320682 -10.02783 0 1614800 -10.027862 -10.027862 0.15743391 0.12079901 -0.036353955 0.38785668 -10.027862 0 1614900 -10.027862 -10.027862 0.013089497 0.026744974 0.0053800354 0.0071434818 -10.027862 0 1615000 -10.027862 -10.027862 0.0078990318 0.015110931 0.0077487693 0.00083739502 -10.027862 0 1615100 -10.027862 -10.027862 -0.022350924 -0.017205152 -0.038870008 -0.010977612 -10.027862 0 1615200 -10.027862 -10.027862 -0.0013665249 -0.00060690566 -0.00039266862 -0.0031000005 -10.027862 0 1615260 -10.027862 -10.027862 -0.00022342162 -0.00014071051 -0.00014426262 -0.00038529173 -10.027862 0 Loop time of 4.33931 on 1 procs for 561 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0278229684 -10.0278623463 -10.0278623463 Force two-norm initial, final = 0.0400514 1.40983e-06 Force max component initial, final = 0.0244111 1.00864e-06 Final line search alpha, max atom move = 1 1.00864e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2099 | 4.2099 | 4.2099 | 0.0 | 97.02 Neigh | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.05 Comm | 0.03104 | 0.03104 | 0.03104 | 0.0 | 0.72 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.02 Other | | 0.09544 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 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 : 1615260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615260 -10.030512 -10.030512 -5.1402176 -1.1167655 -0.49727958 -13.806608 -10.030512 0 1615300 -10.030616 -10.030616 1.5460911 1.0159547 2.5330314 1.0892872 -10.030616 0 1615400 -10.03062 -10.03062 -0.018122299 -0.0052205646 -0.034720033 -0.014426298 -10.03062 0 1615500 -10.03062 -10.03062 0.00090829788 2.0402579e-05 0.0029789204 -0.0002744293 -10.03062 0 1615600 -10.03062 -10.03062 -0.0012916751 -0.0031792847 0.00064655203 -0.0013422926 -10.03062 0 1615700 -10.03062 -10.03062 -1.2227157e-05 -0.0001512088 0.00039329494 -0.00027876761 -10.03062 0 1615800 -10.03062 -10.03062 -6.7345519e-07 -5.1641788e-06 5.4408419e-06 -2.2970287e-06 -10.03062 0 1615900 -10.03062 -10.03062 6.6337239e-07 9.4355269e-07 1.2779204e-06 -2.3135595e-07 -10.03062 0 1615971 -10.03062 -10.03062 1.3411757e-08 -4.5623217e-08 8.5739268e-08 1.1921945e-10 -10.03062 0 Loop time of 5.5875 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0305118278 -10.0306196701 -10.0306196701 Force two-norm initial, final = 0.0372153 2.70728e-10 Force max component initial, final = 0.0361482 2.2443e-10 Final line search alpha, max atom move = 1 2.2443e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4124 | 5.4124 | 5.4124 | 0.0 | 96.87 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 0.21 Comm | 0.040224 | 0.040224 | 0.040224 | 0.0 | 0.72 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.02 Other | | 0.122 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 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 : 1615971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615971 -10.027886 -10.027886 5.4474585 -8.6381193 10.379112 14.601383 -10.027886 0 1616000 -10.027987 -10.027987 0.25454966 0.18257777 0.60563944 -0.02456822 -10.027987 0 1616100 -10.027996 -10.027996 -0.0037265446 -0.0090213551 -0.0030115124 0.00085323385 -10.027996 0 1616200 -10.027996 -10.027996 0.00069802661 -0.011392209 0.013644871 -0.00015858299 -10.027996 0 1616300 -10.027996 -10.027996 5.4140372e-06 0.0015420918 -0.00071546343 -0.00081038625 -10.027996 0 1616324 -10.027996 -10.027996 -2.9188406e-05 -7.0709282e-05 1.3474508e-05 -3.0330445e-05 -10.027996 0 Loop time of 2.79971 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0278858176 -10.0279961907 -10.0279961907 Force two-norm initial, final = 0.0527549 5.92263e-07 Force max component initial, final = 0.038222 1.85173e-07 Final line search alpha, max atom move = 0.5 9.25865e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7113 | 2.7113 | 2.7113 | 0.0 | 96.84 Neigh | 0.0067272 | 0.0067272 | 0.0067272 | 0.0 | 0.24 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 0.73 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Other | | 0.06087 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 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 : 1616324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616324 -10.024338 -10.024338 6.8650877 -7.6657486 9.5641956 18.696816 -10.024338 0 1616400 -10.02452 -10.02452 0.78742973 1.1232001 -0.31510215 1.5541912 -10.02452 0 1616500 -10.024522 -10.024522 3.3429304e-05 0.0059915796 -0.013366232 0.0074749406 -10.024522 0 1616561 -10.024522 -10.024522 -0.0010031808 0.00022966813 -0.0012558448 -0.0019833657 -10.024522 0 Loop time of 1.86774 on 1 procs for 237 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 = -10.0243378102 -10.0245224381 -10.0245224381 Force two-norm initial, final = 0.0596219 6.4069e-06 Force max component initial, final = 0.0489513 5.19246e-06 Final line search alpha, max atom move = 1 5.19246e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7946 | 1.7946 | 1.7946 | 0.0 | 96.09 Neigh | 0.016126 | 0.016126 | 0.016126 | 0.0 | 0.86 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 0.79 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Other | | 0.04193 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 1616561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616561 -10.020713 -10.020713 7.3519493 -6.2833566 8.5352186 19.803986 -10.020713 0 1616600 -10.0209 -10.0209 0.78750433 -0.025217995 1.6906758 0.69705518 -10.0209 0 1616700 -10.02091 -10.02091 0.044960371 0.11907936 -0.12222589 0.13802765 -10.02091 0 1616800 -10.02091 -10.02091 0.012487427 0.071877538 -0.21414852 0.17973326 -10.02091 0 1616900 -10.02091 -10.02091 -0.0083507485 0.019113712 0.031420756 -0.075586713 -10.02091 0 1617000 -10.02091 -10.02091 -0.0019649029 -0.0019341959 -0.0020612515 -0.0018992614 -10.02091 0 1617100 -10.02091 -10.02091 0.00058462549 -3.896917e-05 -3.5791566e-05 0.0018286372 -10.02091 0 1617200 -10.02091 -10.02091 3.9401615e-05 0.00011454359 8.7680803e-05 -8.4019544e-05 -10.02091 0 1617208 -10.02091 -10.02091 8.5004302e-05 0.00010245098 0.00010766225 4.489967e-05 -10.02091 0 Loop time of 5.04258 on 1 procs for 647 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0207127084 -10.0209104023 -10.0209104023 Force two-norm initial, final = 0.0600018 4.11077e-07 Force max component initial, final = 0.051862 2.81985e-07 Final line search alpha, max atom move = 1 2.81985e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.88 | 4.88 | 4.88 | 0.0 | 96.78 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 0.30 Comm | 0.036331 | 0.036331 | 0.036331 | 0.0 | 0.72 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.02 Other | | 0.11 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617208 -10.017476 -10.017476 6.5371925 -5.0372011 6.781651 17.867128 -10.017476 0 1617300 -10.017636 -10.017636 -0.016014749 -0.0051400142 -0.070769399 0.027865167 -10.017636 0 1617400 -10.017637 -10.017637 0.13542384 0.14533211 0.16770492 0.093234476 -10.017637 0 1617500 -10.017637 -10.017637 -0.02705406 -0.0099675446 0.023631188 -0.094825824 -10.017637 0 1617600 -10.017637 -10.017637 -0.035683203 -0.038594697 -0.059176892 -0.0092780207 -10.017637 0 1617700 -10.017637 -10.017637 -0.001100402 -0.00093004442 -0.00071558703 -0.0016555746 -10.017637 0 1617800 -10.017637 -10.017637 -0.00036234569 -0.0011952352 -0.00070141154 0.00080960965 -10.017637 0 1617900 -10.017637 -10.017637 -0.0002363794 -0.00056155595 -0.00012950514 -1.8077119e-05 -10.017637 0 1617949 -10.017637 -10.017637 -1.5090193e-06 8.2932652e-05 -0.00010991703 2.2457317e-05 -10.017637 0 Loop time of 5.74789 on 1 procs for 741 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0174760027 -10.0176370177 -10.0176370177 Force two-norm initial, final = 0.0528616 5.50461e-07 Force max component initial, final = 0.0468013 2.87965e-07 Final line search alpha, max atom move = 0.5 1.43982e-07 Iterations, force evaluations = 741 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5741 | 5.5741 | 5.5741 | 0.0 | 96.98 Neigh | 0.0037191 | 0.0037191 | 0.0037191 | 0.0 | 0.06 Comm | 0.042174 | 0.042174 | 0.042174 | 0.0 | 0.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.02 Other | | 0.1268 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1617949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617949 -10.014878 -10.014878 5.6043802 -3.5183652 5.5065202 14.824986 -10.014878 0 1618000 -10.014982 -10.014982 -0.34926455 0.21790988 -0.12433131 -1.1413722 -10.014982 0 1618100 -10.014985 -10.014985 -0.0057002918 0.031124599 0.041400579 -0.089626054 -10.014985 0 1618200 -10.014986 -10.014986 0.044501608 0.10180594 0.046288868 -0.01458999 -10.014986 0 1618300 -10.014986 -10.014986 0.00017257334 0.0018137098 0.0040453529 -0.0053413426 -10.014986 0 1618400 -10.014986 -10.014986 0.0012503028 -0.0041220589 0.0049482009 0.0029247666 -10.014986 0 1618500 -10.014986 -10.014986 -0.009632623 -0.015539541 -0.0041895472 -0.009168781 -10.014986 0 1618600 -10.014986 -10.014986 -0.0010103288 0.00055474558 -0.0024173143 -0.0011684178 -10.014986 0 1618700 -10.014986 -10.014986 0.00013974894 0.00035951774 -0.00026710203 0.00032683111 -10.014986 0 1618800 -10.014986 -10.014986 -2.2010275e-05 -1.2465951e-05 -1.6671887e-06 -5.1897686e-05 -10.014986 0 1618868 -10.014986 -10.014986 -6.5348524e-07 2.1452482e-06 -1.0998593e-06 -3.0058447e-06 -10.014986 0 Loop time of 7.18276 on 1 procs for 919 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0148776842 -10.0149855412 -10.0149855412 Force two-norm initial, final = 0.0433196 1.01112e-08 Force max component initial, final = 0.0388412 7.87508e-09 Final line search alpha, max atom move = 1 7.87508e-09 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9633 | 6.9633 | 6.9633 | 0.0 | 96.94 Neigh | 0.0088561 | 0.0088561 | 0.0088561 | 0.0 | 0.12 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 0.71 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.1579 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1618868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618868 -10.013059 -10.013059 3.8551471 -2.3228281 3.536987 10.351283 -10.013059 0 1618900 -10.01311 -10.01311 0.097269602 0.15304795 0.051564582 0.087196276 -10.01311 0 1619000 -10.013113 -10.013113 0.022912731 -0.018715717 0.00370212 0.08375179 -10.013113 0 1619100 -10.013113 -10.013113 0.0012300391 0.00015051457 0.00074073315 0.0027988695 -10.013113 0 1619200 -10.013113 -10.013113 0.00022560133 0.00024785523 0.000225307 0.00020364176 -10.013113 0 1619300 -10.013113 -10.013113 0.00073284692 0.00045164681 0.0010086493 0.00073824468 -10.013113 0 1619350 -10.013113 -10.013113 -0.00015618345 -5.4785817e-05 -0.0001790774 -0.00023468714 -10.013113 0 Loop time of 3.696 on 1 procs for 482 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 = -10.0130588318 -10.0131125165 -10.0131125165 Force two-norm initial, final = 0.0299267 7.88775e-07 Force max component initial, final = 0.0271255 6.14985e-07 Final line search alpha, max atom move = 1 6.14985e-07 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5774 | 3.5774 | 3.5774 | 0.0 | 96.79 Neigh | 0.0088782 | 0.0088782 | 0.0088782 | 0.0 | 0.24 Comm | 0.027348 | 0.027348 | 0.027348 | 0.0 | 0.74 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.01 Other | | 0.08166 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48439 ave 48439 max 48439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48439 Ave neighs/atom = 417.578 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 : 1619350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619350 -10.012074 -10.012074 1.9975096 -1.4739067 1.865347 5.6010887 -10.012074 0 1619400 -10.012089 -10.012089 -0.34879379 -0.03850711 -0.56890156 -0.43897272 -10.012089 0 1619500 -10.01209 -10.01209 0.0072717649 0.0016788446 0.00097294633 0.019163504 -10.01209 0 1619600 -10.01209 -10.01209 -0.00035466732 -0.001383815 0.0026650082 -0.0023451951 -10.01209 0 1619700 -10.01209 -10.01209 -0.0055113796 -0.0033136929 -0.0034149016 -0.0098055443 -10.01209 0 1619800 -10.01209 -10.01209 1.0220611e-05 0.0004678075 -0.0002895161 -0.00014762956 -10.01209 0 1619814 -10.01209 -10.01209 -2.0227714e-06 -8.3675626e-05 4.0292881e-05 3.7314431e-05 -10.01209 0 Loop time of 3.60847 on 1 procs for 464 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0120738102 -10.0120898156 -10.0120898156 Force two-norm initial, final = 0.016283 3.73604e-07 Force max component initial, final = 0.0146796 2.19322e-07 Final line search alpha, max atom move = 0.5 1.09661e-07 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4965 | 3.4965 | 3.4965 | 0.0 | 96.90 Neigh | 0.0064015 | 0.0064015 | 0.0064015 | 0.0 | 0.18 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Other | | 0.07893 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 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 : 1619814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619814 -10.011951 -10.011951 0.22995863 -0.30359548 0.23697815 0.75649323 -10.011951 0 1619900 -10.011951 -10.011951 0.0037670745 0.036233383 -0.025617514 0.0006853543 -10.011951 0 1620000 -10.011951 -10.011951 -0.0087651276 -0.0052164635 0.0073969577 -0.028475877 -10.011951 0 1620100 -10.011951 -10.011951 -0.0061407923 -0.012117341 -0.0095799089 0.003274873 -10.011951 0 1620200 -10.011951 -10.011951 0.00026337043 7.8873147e-05 0.00082309374 -0.00011185561 -10.011951 0 1620300 -10.011951 -10.011951 4.8699875e-06 1.0392766e-05 -1.6954041e-06 5.9126003e-06 -10.011951 0 1620400 -10.011951 -10.011951 1.2462603e-06 6.9168967e-08 2.0364593e-06 1.6331526e-06 -10.011951 0 1620500 -10.011951 -10.011951 1.1298538e-08 2.2581779e-08 1.4409091e-08 -3.0952549e-09 -10.011951 0 1620525 -10.011951 -10.011951 1.5761849e-10 2.5868412e-11 3.8645529e-10 6.0531775e-11 -10.011951 0 Loop time of 5.46731 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0119508673 -10.011951193 -10.011951193 Force two-norm initial, final = 0.00227524 2.38575e-12 Force max component initial, final = 0.0019828 1.01292e-12 Final line search alpha, max atom move = 0.5 5.06461e-13 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3063 | 5.3063 | 5.3063 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 0.71 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.02 Other | | 0.1212 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 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 : 1620525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620525 -10.012692 -10.012692 -1.4085993 0.99085982 -1.2870525 -3.9296052 -10.012692 0 1620600 -10.0127 -10.0127 -0.01790338 -0.03557509 -0.017588276 -0.00054677274 -10.0127 0 1620700 -10.0127 -10.0127 0.0092399482 0.0032573862 0.0074279909 0.017034468 -10.0127 0 1620800 -10.0127 -10.0127 -0.012168097 -0.017089436 -0.021775215 0.0023603597 -10.0127 0 1620900 -10.0127 -10.0127 -0.006154825 -0.008188611 -0.0045948201 -0.0056810438 -10.0127 0 1621000 -10.0127 -10.0127 0.00013792258 0.00044893215 -0.00040127206 0.00036610766 -10.0127 0 1621100 -10.0127 -10.0127 3.4123948e-05 5.7286622e-05 1.4955676e-05 3.0129547e-05 -10.0127 0 1621114 -10.0127 -10.0127 -3.4335848e-05 -5.66848e-05 -3.8921328e-05 -7.4014171e-06 -10.0127 0 Loop time of 4.51887 on 1 procs for 589 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0126916788 -10.0126996621 -10.0126996621 Force two-norm initial, final = 0.0113747 1.86568e-07 Force max component initial, final = 0.0102997 1.48564e-07 Final line search alpha, max atom move = 1 1.48564e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3827 | 4.3827 | 4.3827 | 0.0 | 96.99 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.05 Comm | 0.03235 | 0.03235 | 0.03235 | 0.0 | 0.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.02 Other | | 0.1005 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621114 -10.014283 -10.014283 -3.1550014 1.9775085 -2.8942496 -8.5482632 -10.014283 0 1621200 -10.01432 -10.01432 -0.073495665 0.51759706 -0.46146571 -0.27661835 -10.01432 0 1621300 -10.014321 -10.014321 0.00076546635 -0.0004810427 0.0020321723 0.00074526945 -10.014321 0 1621400 -10.014321 -10.014321 0.00091703635 0.0042437943 -0.0019894393 0.00049675406 -10.014321 0 1621479 -10.014321 -10.014321 3.1505138e-07 -8.7193882e-06 -4.3970394e-06 1.4061582e-05 -10.014321 0 Loop time of 2.9145 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0142826771 -10.0143205305 -10.0143205305 Force two-norm initial, final = 0.0247064 3.70432e-07 Force max component initial, final = 0.0224043 8.97636e-08 Final line search alpha, max atom move = 0.5 4.48818e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8208 | 2.8208 | 2.8208 | 0.0 | 96.78 Neigh | 0.0081692 | 0.0081692 | 0.0081692 | 0.0 | 0.28 Comm | 0.02121 | 0.02121 | 0.02121 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Other | | 0.06381 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 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 : 1621479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621479 -10.016669 -10.016669 -4.5737138 3.0430398 -4.3166323 -12.447549 -10.016669 0 1621500 -10.016745 -10.016745 -0.68336163 -0.37222606 -0.58325249 -1.0946063 -10.016745 0 1621600 -10.016752 -10.016752 0.10173591 0.11167707 0.13107501 0.062455654 -10.016752 0 1621700 -10.016752 -10.016752 -0.0027779877 -0.018474761 0.010384675 -0.00024387728 -10.016752 0 1621800 -10.016752 -10.016752 -0.00055309893 0.00048195934 -0.0015229674 -0.00061828872 -10.016752 0 1621900 -10.016752 -10.016752 -9.0585275e-05 -1.3813483e-05 5.9009031e-05 -0.00031695137 -10.016752 0 1622000 -10.016752 -10.016752 -1.7483248e-06 -5.7014758e-06 -2.3623855e-05 2.4080356e-05 -10.016752 0 1622100 -10.016752 -10.016752 2.5814568e-07 4.2524402e-07 1.3025576e-07 2.1893727e-07 -10.016752 0 1622200 -10.016752 -10.016752 -1.8736166e-08 -2.303597e-08 -2.1235529e-08 -1.1936999e-08 -10.016752 0 1622244 -10.016752 -10.016752 2.3653233e-09 3.5574779e-09 6.7942201e-09 -3.2557282e-09 -10.016752 0 Loop time of 5.92533 on 1 procs for 765 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0166687972 -10.0167524535 -10.0167524535 Force two-norm initial, final = 0.0361737 2.19372e-11 Force max component initial, final = 0.0326203 1.78025e-11 Final line search alpha, max atom move = 1 1.78025e-11 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7406 | 5.7406 | 5.7406 | 0.0 | 96.88 Neigh | 0.010521 | 0.010521 | 0.010521 | 0.0 | 0.18 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.72 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.02 Other | | 0.1306 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 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 : 1622244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622244 -10.019731 -10.019731 -5.7761637 4.1671665 -5.784792 -15.710865 -10.019731 0 1622300 -10.019863 -10.019863 0.032047949 0.16926085 0.40223474 -0.47535174 -10.019863 0 1622400 -10.019867 -10.019867 -0.015410611 -0.02674855 -0.030789206 0.011305923 -10.019867 0 1622500 -10.019867 -10.019867 -0.018188824 -0.054750904 0.018287387 -0.018102956 -10.019867 0 1622600 -10.019867 -10.019867 -0.00022783583 0.0021040948 0.0015939563 -0.0043815586 -10.019867 0 1622606 -10.019867 -10.019867 1.1878452e-05 -0.00011186663 -0.00011370397 0.00026120595 -10.019867 0 Loop time of 2.83465 on 1 procs for 362 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0197308265 -10.0198673907 -10.0198673907 Force two-norm initial, final = 0.0461384 9.14397e-07 Force max component initial, final = 0.0411652 6.8443e-07 Final line search alpha, max atom move = 0.5 3.42215e-07 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7353 | 2.7353 | 2.7353 | 0.0 | 96.49 Neigh | 0.016261 | 0.016261 | 0.016261 | 0.0 | 0.57 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.01 Other | | 0.06153 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622606 -10.023261 -10.023261 -6.530466 5.3525306 -7.1907151 -17.753213 -10.023261 0 1622700 -10.023433 -10.023433 -0.45643794 -1.0072857 -0.61656469 0.25453656 -10.023433 0 1622800 -10.023438 -10.023438 -0.055858665 -0.28027072 0.25488611 -0.14219138 -10.023438 0 1622900 -10.023438 -10.023438 -0.070875608 0.074848731 -0.1028987 -0.18457686 -10.023438 0 1623000 -10.023439 -10.023439 0.15534036 0.019098169 0.24316425 0.20375865 -10.023439 0 1623100 -10.023439 -10.023439 0.014540581 0.0049785268 0.041359859 -0.0027166433 -10.023439 0 1623200 -10.023439 -10.023439 -5.9431335e-05 -0.0010028542 0.0064431206 -0.0056185604 -10.023439 0 1623300 -10.023439 -10.023439 -0.022515282 -0.011343096 -0.02362108 -0.032581671 -10.023439 0 1623400 -10.023439 -10.023439 0.00024883057 0.00012954353 0.00012890552 0.00048804267 -10.023439 0 1623500 -10.023439 -10.023439 9.7869803e-05 9.9550427e-05 9.6380154e-05 9.7678828e-05 -10.023439 0 1623600 -10.023439 -10.023439 2.2371075e-05 2.4125012e-05 2.7818704e-05 1.5169509e-05 -10.023439 0 1623663 -10.023439 -10.023439 -3.8915395e-09 -1.1977009e-08 3.6140835e-09 -3.3116928e-09 -10.023439 0 Loop time of 8.20532 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0232613255 -10.0234388907 -10.0234388907 Force two-norm initial, final = 0.0531463 1.9541e-09 Force max component initial, final = 0.0465064 4.44016e-10 Final line search alpha, max atom move = 0.5 2.22008e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.948 | 7.948 | 7.948 | 0.0 | 96.86 Neigh | 0.014759 | 0.014759 | 0.014759 | 0.0 | 0.18 Comm | 0.059616 | 0.059616 | 0.059616 | 0.0 | 0.73 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.02 Other | | 0.1814 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 1623663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623663 -10.026875 -10.026875 -6.5526256 6.6112679 -8.4391779 -17.829967 -10.026875 0 1623700 -10.027047 -10.027047 -0.15886855 -0.46080886 -0.2675943 0.25179751 -10.027047 0 1623800 -10.027057 -10.027057 0.26869304 0.31532346 0.026783349 0.46397232 -10.027057 0 1623900 -10.027058 -10.027058 0.075589407 0.086755447 0.074000974 0.066011801 -10.027058 0 1624000 -10.027058 -10.027058 -0.032863958 -0.010917939 -0.060227094 -0.027446842 -10.027058 0 1624100 -10.027058 -10.027058 0.031618739 0.064371812 0.049632058 -0.019147653 -10.027058 0 1624200 -10.027058 -10.027058 -0.0020618977 -0.0091951021 0.0087345772 -0.0057251683 -10.027058 0 1624300 -10.027058 -10.027058 -0.0011442294 -0.0025885973 -0.0012617016 0.00041761089 -10.027058 0 1624400 -10.027058 -10.027058 -0.0028092042 -0.0035840735 -0.0013479535 -0.0034955856 -10.027058 0 1624500 -10.027058 -10.027058 3.9056444e-05 -0.0005524884 -3.357516e-05 0.00070323289 -10.027058 0 1624537 -10.027058 -10.027058 -0.00033625 -0.00025631701 -0.00033587788 -0.00041655511 -10.027058 0 Loop time of 6.91658 on 1 procs for 874 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0268748184 -10.0270577803 -10.0270577803 Force two-norm initial, final = 0.0555138 1.57308e-06 Force max component initial, final = 0.0466963 1.09102e-06 Final line search alpha, max atom move = 1 1.09102e-06 Iterations, force evaluations = 874 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6963 | 6.6963 | 6.6963 | 0.0 | 96.81 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.26 Comm | 0.049669 | 0.049669 | 0.049669 | 0.0 | 0.72 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.01 Other | | 0.1516 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 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 : 1624537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624537 -10.029962 -10.029962 -5.5084642 7.8372954 -9.3937657 -14.968922 -10.029962 0 1624600 -10.030083 -10.030083 -0.68813729 -1.300713 0.40460476 -1.1683037 -10.030083 0 1624700 -10.030093 -10.030093 0.025871481 0.20314235 0.13708303 -0.26261094 -10.030093 0 1624800 -10.030095 -10.030095 0.038231182 0.026771678 0.0062396508 0.081682217 -10.030095 0 1624900 -10.030095 -10.030095 0.078236981 0.09335497 0.06325422 0.078101753 -10.030095 0 1625000 -10.030095 -10.030095 -0.012492298 -0.01984903 -0.022948508 0.0053206453 -10.030095 0 1625100 -10.030095 -10.030095 -0.0067235495 -0.0099255448 -0.0082805641 -0.0019645397 -10.030095 0 1625200 -10.030095 -10.030095 -0.0025258216 -0.0048397725 -0.0048340736 0.0020963812 -10.030095 0 1625300 -10.030095 -10.030095 -0.007863358 0.0083661419 -0.033315744 0.0013595284 -10.030095 0 1625400 -10.030095 -10.030095 -0.00043794926 -5.0668961e-05 -0.0023285931 0.0010654143 -10.030095 0 1625500 -10.030095 -10.030095 -0.00010897464 -0.00010255783 -0.00026018345 3.5817368e-05 -10.030095 0 1625600 -10.030095 -10.030095 -1.5303293e-07 1.4009551e-06 1.7041065e-06 -3.5641605e-06 -10.030095 0 1625604 -10.030095 -10.030095 5.2287158e-08 5.7692978e-07 -4.4050582e-07 2.0437513e-08 -10.030095 0 Loop time of 8.35016 on 1 procs for 1067 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0299624583 -10.0300952501 -10.0300952501 Force two-norm initial, final = 0.0514102 3.8534e-09 Force max component initial, final = 0.0391939 1.50995e-09 Final line search alpha, max atom move = 0.5 7.54977e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0976 | 8.0976 | 8.0976 | 0.0 | 96.98 Neigh | 0.0081697 | 0.0081697 | 0.0081697 | 0.0 | 0.10 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.71 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.1832 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 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 : 1625604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625604 -10.031655 -10.031655 -2.7611266 9.1289372 -9.6807447 -7.7315723 -10.031655 0 1625700 -10.031696 -10.031696 -0.11635871 -0.11965248 -0.0093196731 -0.22010397 -10.031696 0 1625800 -10.031696 -10.031696 0.060880815 0.04479496 0.0015660483 0.13628144 -10.031696 0 1625900 -10.031696 -10.031696 0.024144796 0.014647126 0.03568701 0.022100252 -10.031696 0 1626000 -10.031696 -10.031696 0.00092166608 0.0039317474 0.0014427845 -0.0026095336 -10.031696 0 1626100 -10.031696 -10.031696 0.00063304968 0.0010310825 0.00013437933 0.00073368719 -10.031696 0 1626200 -10.031696 -10.031696 0.0011010072 0.0019172117 9.5579339e-05 0.0012902305 -10.031696 0 1626300 -10.031696 -10.031696 0.00023264051 -0.00058231214 0.0002028309 0.0010774028 -10.031696 0 1626400 -10.031696 -10.031696 -4.3052273e-05 5.6347729e-05 1.0363518e-06 -0.0001865409 -10.031696 0 1626500 -10.031696 -10.031696 5.7862218e-05 6.7993337e-05 1.7930803e-05 8.7662514e-05 -10.031696 0 1626600 -10.031696 -10.031696 -1.5771719e-07 -1.6025135e-07 -2.616718e-07 -5.1228431e-08 -10.031696 0 1626700 -10.031696 -10.031696 1.8132482e-08 2.0800439e-08 2.3181024e-08 1.0415984e-08 -10.031696 0 1626800 -10.031696 -10.031696 -3.4555949e-10 -2.886979e-10 -1.760648e-10 -5.7191578e-10 -10.031696 0 1626900 -10.031696 -10.031696 2.243135e-11 1.62085e-10 1.4269726e-10 -2.374882e-10 -10.031696 0 1626928 -10.031696 -10.031696 1.835778e-10 1.3769158e-10 1.0689732e-10 3.0614451e-10 -10.031696 0 Loop time of 10.3391 on 1 procs for 1324 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 = -10.0316547013 -10.031696432 -10.031696432 Force two-norm initial, final = 0.0405774 1.00941e-12 Force max component initial, final = 0.0253425 8.01463e-13 Final line search alpha, max atom move = 1 8.01463e-13 Iterations, force evaluations = 1324 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.033 | 10.033 | 10.033 | 0.0 | 97.04 Neigh | 0.0037382 | 0.0037382 | 0.0037382 | 0.0 | 0.04 Comm | 0.073944 | 0.073944 | 0.073944 | 0.0 | 0.72 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.02 Other | | 0.2265 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 1626928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626928 -10.030992 -10.030992 1.6215778 10.020215 -9.2314646 4.0759829 -10.030992 0 1627000 -10.031005 -10.031005 -0.030123854 -0.013871483 -0.02406334 -0.05243674 -10.031005 0 1627100 -10.031005 -10.031005 0.0018513459 0.0039527975 -0.0056379689 0.007239209 -10.031005 0 1627200 -10.031005 -10.031005 -0.0052381839 0.0031813692 -0.011098778 -0.0077971426 -10.031005 0 1627300 -10.031005 -10.031005 -0.00023941565 -2.8848127e-05 -0.0022021807 0.0015127819 -10.031005 0 1627400 -10.031005 -10.031005 1.6442324e-05 1.0731608e-05 1.147432e-05 2.7121043e-05 -10.031005 0 1627500 -10.031005 -10.031005 6.6202188e-10 -1.0897744e-09 8.2550314e-09 -5.1791914e-09 -10.031005 0 1627600 -10.031005 -10.031005 -1.8869616e-10 -2.069175e-10 -6.0158955e-10 2.4241856e-10 -10.031005 0 1627643 -10.031005 -10.031005 7.6733599e-11 8.5003513e-11 6.8671396e-11 7.6525887e-11 -10.031005 0 Loop time of 5.62874 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0309924943 -10.0310054387 -10.0310054387 Force two-norm initial, final = 0.0372846 4.13868e-13 Force max component initial, final = 0.0262287 2.22463e-13 Final line search alpha, max atom move = 1 2.22463e-13 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4626 | 5.4626 | 5.4626 | 0.0 | 97.05 Neigh | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.04 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 0.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.1234 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627643 -10.027401 -10.027401 6.7621623 9.9932065 -8.0177269 18.311007 -10.027401 0 1627700 -10.027568 -10.027568 -0.0054148556 -1.221442 -0.83146918 2.0366666 -10.027568 0 1627800 -10.027576 -10.027576 0.17145844 0.67981596 0.0021690133 -0.16760966 -10.027576 0 1627900 -10.027577 -10.027577 -0.0457293 -0.053690554 -0.090496234 0.0069988879 -10.027577 0 1628000 -10.027577 -10.027577 -0.025572053 -0.029419365 -0.02043756 -0.026859234 -10.027577 0 1628100 -10.027577 -10.027577 0.0045981075 0.010948029 0.011873356 -0.0090270632 -10.027577 0 1628200 -10.027577 -10.027577 -0.00147503 -0.00098042211 -0.0009040713 -0.0025405965 -10.027577 0 1628300 -10.027577 -10.027577 7.5517116e-06 -9.9000168e-06 -1.2490991e-05 4.5046142e-05 -10.027577 0 1628346 -10.027577 -10.027577 -5.8990937e-08 3.1118475e-06 3.5537743e-06 -6.8425946e-06 -10.027577 0 Loop time of 5.3857 on 1 procs for 703 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0274005897 -10.0275766141 -10.0275766141 Force two-norm initial, final = 0.0595419 5.27512e-08 Force max component initial, final = 0.0479329 1.79108e-08 Final line search alpha, max atom move = 0.5 8.95538e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.218 | 5.218 | 5.218 | 0.0 | 96.89 Neigh | 0.010455 | 0.010455 | 0.010455 | 0.0 | 0.19 Comm | 0.038758 | 0.038758 | 0.038758 | 0.0 | 0.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.1175 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 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 : 1628346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628346 -10.02114 -10.02114 12.177823 8.9470012 -6.0901791 33.676647 -10.02114 0 1628400 -10.021661 -10.021661 0.5790784 0.69975637 1.1227784 -0.085299521 -10.021661 0 1628500 -10.02168 -10.02168 0.015413387 0.30620169 -0.17012004 -0.089841492 -10.02168 0 1628600 -10.02168 -10.02168 -0.001604783 -0.019303435 0.18258508 -0.168096 -10.02168 0 1628700 -10.02168 -10.02168 0.001823322 0.002084283 0.0023061424 0.0010795406 -10.02168 0 1628800 -10.02168 -10.02168 -0.0020424764 0.0010862516 -0.00044668207 -0.0067669989 -10.02168 0 1628900 -10.02168 -10.02168 -1.4085062e-05 -0.0017738035 -0.001519844 0.0032513923 -10.02168 0 1629000 -10.02168 -10.02168 0.0010324297 0.0013881533 0.0028684147 -0.0011592788 -10.02168 0 1629100 -10.02168 -10.02168 -0.00052543134 -0.00047310832 -0.00047838925 -0.00062479646 -10.02168 0 1629200 -10.02168 -10.02168 -3.5683713e-05 -0.00020974349 -0.00014774691 0.00025043926 -10.02168 0 1629300 -10.02168 -10.02168 2.102986e-07 4.0761807e-08 3.4197415e-07 2.4815983e-07 -10.02168 0 1629400 -10.02168 -10.02168 -2.6364565e-09 -2.6055094e-09 2.1337388e-09 -7.4375989e-09 -10.02168 0 1629500 -10.02168 -10.02168 -2.92782e-10 6.3158221e-11 -4.3784796e-10 -5.0365625e-10 -10.02168 0 1629563 -10.02168 -10.02168 -2.0590171e-10 -2.2132676e-10 -3.4578816e-11 -3.6179956e-10 -10.02168 0 Loop time of 9.41394 on 1 procs for 1217 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 = -10.0211400201 -10.0216804913 -10.0216804913 Force two-norm initial, final = 0.0947648 1.40997e-12 Force max component initial, final = 0.0881747 9.47188e-13 Final line search alpha, max atom move = 1 9.47188e-13 Iterations, force evaluations = 1217 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1184 | 9.1184 | 9.1184 | 0.0 | 96.86 Neigh | 0.019196 | 0.019196 | 0.019196 | 0.0 | 0.20 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 0.72 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.02 Other | | 0.2066 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 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 : 1629563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629563 -10.013231 -10.013231 15.982296 6.989337 -4.1173637 45.074916 -10.013231 0 1629600 -10.014086 -10.014086 0.5242008 -0.75306523 1.1033321 1.2223356 -10.014086 0 1629700 -10.01415 -10.01415 0.15805624 -0.052021126 0.41708668 0.10910315 -10.01415 0 1629800 -10.01415 -10.01415 -0.07217876 -0.086728354 -0.12225362 -0.0075543088 -10.01415 0 1629900 -10.01415 -10.01415 0.00092346703 -7.7764701e-05 0.0046190306 -0.0017708648 -10.01415 0 1630000 -10.01415 -10.01415 -0.0068710741 -0.0073472436 -0.0097916733 -0.0034743054 -10.01415 0 1630100 -10.01415 -10.01415 0.0002847105 0.00042603632 0.00014012298 0.00028797221 -10.01415 0 1630200 -10.01415 -10.01415 -1.2948877e-06 -6.6988159e-07 -1.8206584e-06 -1.394123e-06 -10.01415 0 1630300 -10.01415 -10.01415 -1.8561887e-07 5.9544872e-07 -4.3978026e-07 -7.1252508e-07 -10.01415 0 1630328 -10.01415 -10.01415 4.7162602e-08 2.8643771e-09 -1.7803474e-08 1.564269e-07 -10.01415 0 Loop time of 5.89962 on 1 procs for 765 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 = -10.013231009 -10.0141503678 -10.0141503678 Force two-norm initial, final = 0.122895 5.58935e-10 Force max component initial, final = 0.118064 4.09679e-10 Final line search alpha, max atom move = 0.5 2.0484e-10 Iterations, force evaluations = 765 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6908 | 5.6908 | 5.6908 | 0.0 | 96.46 Neigh | 0.035335 | 0.035335 | 0.035335 | 0.0 | 0.60 Comm | 0.043956 | 0.043956 | 0.043956 | 0.0 | 0.75 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.02 Other | | 0.1284 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 1630328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630328 -10.004799 -10.004799 17.828504 4.5699339 -2.4944475 51.410025 -10.004799 0 1630400 -10.005892 -10.005892 0.35090679 1.5254639 -0.84987161 0.37712812 -10.005892 0 1630500 -10.005926 -10.005926 -0.43502866 0.072038299 -1.7655068 0.38838251 -10.005926 0 1630600 -10.005937 -10.005937 -0.25083968 -0.39054307 -0.839666 0.47769002 -10.005937 0 1630700 -10.005943 -10.005943 0.31850685 -0.16804655 0.41521602 0.70835107 -10.005943 0 1630800 -10.005944 -10.005944 0.075058742 0.095433397 -0.029758149 0.15950098 -10.005944 0 1630900 -10.005944 -10.005944 0.016366203 0.022012453 0.034050842 -0.0069646866 -10.005944 0 1631000 -10.005944 -10.005944 0.0046262557 0.0055301582 0.01102291 -0.0026743007 -10.005944 0 1631100 -10.005944 -10.005944 0.0038738956 0.022233793 0.01573037 -0.026342476 -10.005944 0 1631200 -10.005944 -10.005944 -0.00089105738 0.00088431296 -0.00093207151 -0.0026254136 -10.005944 0 1631300 -10.005944 -10.005944 -0.0017460749 -0.0025394645 -0.0020527698 -0.00064599032 -10.005944 0 1631385 -10.005944 -10.005944 -3.9711279e-09 -3.261975e-08 -5.8700214e-08 7.940658e-08 -10.005944 0 Loop time of 8.39722 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0047986037 -10.0059440317 -10.0059440317 Force two-norm initial, final = 0.138697 6.40059e-08 Force max component initial, final = 0.134727 1.36775e-08 Final line search alpha, max atom move = 0.5 6.83876e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0952 | 8.0952 | 8.0952 | 0.0 | 96.40 Neigh | 0.054796 | 0.054796 | 0.054796 | 0.0 | 0.65 Comm | 0.062529 | 0.062529 | 0.062529 | 0.0 | 0.74 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.02 Other | | 0.1831 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631385 -9.9966395 -9.9966395 17.84152 2.1941134 -1.3621377 52.692584 -9.9966395 0 1631400 -9.9976029 -9.9976029 -6.7783899 -4.28998 -19.480539 3.4353492 -9.9976029 0 1631500 -9.9978064 -9.9978064 -0.26664303 -0.48603374 0.017972712 -0.33186805 -9.9978064 0 1631600 -9.9978084 -9.9978084 -0.079427387 -0.05394872 -0.025430398 -0.15890304 -9.9978084 0 1631700 -9.9978086 -9.9978086 0.0038703752 0.016446085 -0.0058018277 0.00096686874 -9.9978086 0 1631800 -9.9978086 -9.9978086 -0.00011896777 0.0001302635 -0.00026814753 -0.00021901927 -9.9978086 0 1631900 -9.9978086 -9.9978086 -9.0075412e-07 5.056159e-06 -4.1736382e-06 -3.5847832e-06 -9.9978086 0 1631977 -9.9978086 -9.9978086 9.5411891e-07 5.058173e-07 1.8223993e-06 5.3414009e-07 -9.9978086 0 Loop time of 4.62468 on 1 procs for 592 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 = -9.99663946438 -9.99780855745 -9.99780855745 Force two-norm initial, final = 0.141614 5.18767e-09 Force max component initial, final = 0.13817 4.78144e-09 Final line search alpha, max atom move = 1 4.78144e-09 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4479 | 4.4479 | 4.4479 | 0.0 | 96.18 Neigh | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.82 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.103 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 1631977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631977 -9.9891496 -9.9891496 16.752446 0.28584758 -0.63091353 50.602404 -9.9891496 0 1632000 -9.9901001 -9.9901001 0.99876283 1.7831316 0.52858623 0.68457064 -9.9901001 0 1632100 -9.9902047 -9.9902047 -0.18306253 -0.33187618 -0.32676533 0.10945391 -9.9902047 0 1632200 -9.9902086 -9.9902086 0.18470246 0.029464037 0.36685374 0.1577896 -9.9902086 0 1632300 -9.99021 -9.99021 -0.03638753 0.020175812 0.015492739 -0.14483114 -9.99021 0 1632400 -9.9902107 -9.9902107 0.0048283297 -0.0016474489 -0.0087443057 0.024876744 -9.9902107 0 1632500 -9.9902107 -9.9902107 7.4231356e-05 2.0029767e-05 -3.4659137e-05 0.00023732344 -9.9902107 0 1632600 -9.9902107 -9.9902107 5.5044856e-06 2.7862557e-06 4.4228305e-07 1.3284918e-05 -9.9902107 0 1632630 -9.9902107 -9.9902107 8.5447582e-07 2.9760876e-06 1.9489446e-06 -2.3616048e-06 -9.9902107 0 Loop time of 5.06641 on 1 procs for 653 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98914961161 -9.99021073308 -9.99021073308 Force two-norm initial, final = 0.135833 1.33718e-08 Force max component initial, final = 0.132772 7.81434e-09 Final line search alpha, max atom move = 1 7.81434e-09 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8832 | 4.8832 | 4.8832 | 0.0 | 96.38 Neigh | 0.033755 | 0.033755 | 0.033755 | 0.0 | 0.67 Comm | 0.03853 | 0.03853 | 0.03853 | 0.0 | 0.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.02 Other | | 0.1101 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 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 : 1632630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632630 -9.9825096 -9.9825096 15.200096 -0.89807394 -0.16959939 46.667961 -9.9825096 0 1632700 -9.9833832 -9.9833832 -0.10500224 1.8325252 -2.4452567 0.29772488 -9.9833832 0 1632800 -9.9833973 -9.9833973 -0.057618826 -0.16635604 -0.23088123 0.22438079 -9.9833973 0 1632900 -9.9834 -9.9834 -0.034683647 -0.025953832 0.13416107 -0.21225819 -9.9834 0 1633000 -9.9834008 -9.9834008 -0.0222278 -0.057115188 -0.018426111 0.0088578991 -9.9834008 0 1633100 -9.9834008 -9.9834008 0.0013641493 0.0088807766 0.001584722 -0.0063730505 -9.9834008 0 1633200 -9.9834008 -9.9834008 -0.00072752198 0.0050832795 -0.0059132794 -0.0013525661 -9.9834008 0 1633300 -9.9834008 -9.9834008 0.0008004896 -0.0013852614 -0.0010103825 0.0047971126 -9.9834008 0 1633400 -9.9834008 -9.9834008 0.00035638921 0.00046996726 0.0013355414 -0.00073634105 -9.9834008 0 1633500 -9.9834008 -9.9834008 0.00042871622 0.00013027674 0.00062430603 0.00053156588 -9.9834008 0 1633600 -9.9834008 -9.9834008 5.3183223e-06 3.4901605e-06 -2.1153445e-06 1.4580151e-05 -9.9834008 0 1633687 -9.9834008 -9.9834008 4.102228e-10 1.8628529e-09 8.456159e-09 -9.0883435e-09 -9.9834008 0 Loop time of 8.18303 on 1 procs for 1057 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98250963502 -9.98340083398 -9.98340083398 Force two-norm initial, final = 0.125246 1.25493e-09 Force max component initial, final = 0.122523 2.39168e-10 Final line search alpha, max atom move = 0.5 1.19584e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.916 | 7.916 | 7.916 | 0.0 | 96.74 Neigh | 0.026193 | 0.026193 | 0.026193 | 0.0 | 0.32 Comm | 0.059753 | 0.059753 | 0.059753 | 0.0 | 0.73 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.02 Other | | 0.1795 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633687 -9.9767741 -9.9767741 13.142887 -1.6542852 0.035153384 41.047793 -9.9767741 0 1633700 -9.9773371 -9.9773371 -0.73671515 -0.86064004 0.1388274 -1.4883328 -9.9773371 0 1633800 -9.9774675 -9.9774675 -0.086227456 -0.83701176 0.047869808 0.53045958 -9.9774675 0 1633900 -9.9774692 -9.9774692 -0.1419826 -0.030789842 -0.31809787 -0.077060082 -9.9774692 0 1634000 -9.9774704 -9.9774704 -0.15828104 -0.32239744 -0.032671579 -0.1197741 -9.9774704 0 1634100 -9.9774715 -9.9774715 0.014492774 0.0051786885 0.0086944089 0.029605223 -9.9774715 0 1634200 -9.9774715 -9.9774715 0.00023221385 0.00027149657 2.1698802e-05 0.00040344619 -9.9774715 0 Loop time of 4.02828 on 1 procs for 513 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 = -9.97677406118 -9.97747153091 -9.97747153091 Force two-norm initial, final = 0.110255 1.33094e-06 Force max component initial, final = 0.107831 1.05982e-06 Final line search alpha, max atom move = 1 1.05982e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8841 | 3.8841 | 3.8841 | 0.0 | 96.42 Neigh | 0.025401 | 0.025401 | 0.025401 | 0.0 | 0.63 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 0.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.08782 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634200 -9.9719018 -9.9719018 11.270983 -1.8462606 0.14996745 35.509241 -9.9719018 0 1634300 -9.9724194 -9.9724194 0.52579629 0.60726966 0.47014588 0.49997332 -9.9724194 0 1634400 -9.9724244 -9.9724244 -0.0071521245 0.034799536 -0.024292302 -0.031963608 -9.9724244 0 1634500 -9.9724245 -9.9724245 -0.023065197 -0.018294977 -0.060008493 0.009107881 -9.9724245 0 1634600 -9.9724245 -9.9724245 0.00091149685 0.0064467572 -0.029375742 0.025663475 -9.9724245 0 1634700 -9.9724245 -9.9724245 0.0015750224 0.0017913871 0.0011228741 0.0018108059 -9.9724245 0 1634751 -9.9724245 -9.9724245 -0.00067109164 -0.00079548193 -0.00081413414 -0.00040365886 -9.9724245 0 Loop time of 4.27601 on 1 procs for 551 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 = -9.97190177356 -9.97242448409 -9.97242448409 Force two-norm initial, final = 0.0954135 3.27088e-06 Force max component initial, final = 0.0933299 2.14069e-06 Final line search alpha, max atom move = 1 2.14069e-06 Iterations, force evaluations = 551 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1287 | 4.1287 | 4.1287 | 0.0 | 96.56 Neigh | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.51 Comm | 0.031688 | 0.031688 | 0.031688 | 0.0 | 0.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.02 Other | | 0.09308 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1634751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634751 -9.9678639 -9.9678639 9.3369394 -1.888932 0.17532407 29.724426 -9.9678639 0 1634800 -9.9682181 -9.9682181 -0.62885457 -0.90448986 -0.4880038 -0.49407004 -9.9682181 0 1634900 -9.9682336 -9.9682336 0.0099034719 -0.15697887 0.2515934 -0.06490411 -9.9682336 0 1635000 -9.9682337 -9.9682337 -0.023898201 -0.063030261 0.0084411147 -0.017105456 -9.9682337 0 1635100 -9.9682338 -9.9682338 6.7670964e-05 -0.00027105529 -0.00019782457 0.00067189275 -9.9682338 0 1635128 -9.9682338 -9.9682338 -5.0080999e-05 -0.00010070693 -2.3616226e-05 -2.5919836e-05 -9.9682338 0 Loop time of 2.91026 on 1 procs for 377 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 = -9.96786386455 -9.96823375412 -9.96823375412 Force two-norm initial, final = 0.0799212 6.17644e-07 Force max component initial, final = 0.0781617 2.6493e-07 Final line search alpha, max atom move = 0.5 1.32465e-07 Iterations, force evaluations = 377 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7997 | 2.7997 | 2.7997 | 0.0 | 96.20 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 0.82 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.02 Other | | 0.06386 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1635128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635128 -9.9646152 -9.9646152 7.4872759 -1.8964508 0.27208866 24.08619 -9.9646152 0 1635200 -9.9648488 -9.9648488 -0.8267379 -0.86954541 -0.6340933 -0.97657497 -9.9648488 0 1635300 -9.9648537 -9.9648537 -0.28058978 0.019754492 -0.72003664 -0.14148719 -9.9648537 0 1635400 -9.9648557 -9.9648557 0.41597054 0.6867209 0.17144021 0.38975053 -9.9648557 0 1635500 -9.9648599 -9.9648599 -0.12943842 -0.14293204 -0.13559764 -0.10978558 -9.9648599 0 1635600 -9.9648603 -9.9648603 0.0038394561 0.0045891308 0.0097725673 -0.0028433298 -9.9648603 0 1635700 -9.9648603 -9.9648603 0.0036458013 0.00071750936 0.0044287501 0.0057911445 -9.9648603 0 1635800 -9.9648603 -9.9648603 -0.00069463922 -0.0014113999 -0.00086639755 0.0001938798 -9.9648603 0 1635900 -9.9648603 -9.9648603 4.9713663e-05 -0.00013102606 0.00015267996 0.00012748708 -9.9648603 0 1636000 -9.9648603 -9.9648603 -6.8456993e-07 -5.8748242e-07 -1.5671467e-06 1.0091938e-07 -9.9648603 0 1636075 -9.9648603 -9.9648603 -4.8756969e-08 -7.4424262e-08 -2.3483156e-08 -4.8363489e-08 -9.9648603 0 Loop time of 7.23368 on 1 procs for 947 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 = -9.9646152462 -9.96486032275 -9.96486032275 Force two-norm initial, final = 0.0648273 2.48472e-10 Force max component initial, final = 0.063361 1.95851e-10 Final line search alpha, max atom move = 1 1.95851e-10 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0068 | 7.0068 | 7.0068 | 0.0 | 96.86 Neigh | 0.015367 | 0.015367 | 0.015367 | 0.0 | 0.21 Comm | 0.05194 | 0.05194 | 0.05194 | 0.0 | 0.72 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.1582 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1636075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636075 -9.9621138 -9.9621138 5.7667584 -1.4050657 0.17351145 18.53183 -9.9621138 0 1636100 -9.9622467 -9.9622467 -2.0813288 -1.2433991 -2.3023918 -2.6981955 -9.9622467 0 1636200 -9.962261 -9.962261 -0.033121147 -0.0055671939 0.10364016 -0.19743641 -9.962261 0 1636300 -9.9622613 -9.9622613 -0.008207431 -0.055713691 0.024014214 0.0070771838 -9.9622613 0 1636400 -9.9622614 -9.9622614 0.024833311 0.027064898 0.0053798445 0.042055192 -9.9622614 0 1636500 -9.9622614 -9.9622614 -0.0011817755 -0.0019725439 0.0012334358 -0.0028062185 -9.9622614 0 1636600 -9.9622614 -9.9622614 -3.4396097e-06 3.2033627e-05 4.8260117e-05 -9.0612573e-05 -9.9622614 0 1636700 -9.9622614 -9.9622614 -2.4606013e-06 -4.1894781e-06 2.2257664e-06 -5.4180923e-06 -9.9622614 0 1636779 -9.9622614 -9.9622614 2.645257e-08 2.3984118e-07 -1.9950555e-07 3.9022075e-08 -9.9622614 0 Loop time of 5.44604 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96211383414 -9.96226137517 -9.96226137517 Force two-norm initial, final = 0.0498709 1.03843e-09 Force max component initial, final = 0.0487659 6.3131e-10 Final line search alpha, max atom move = 0.5 3.15655e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2688 | 5.2688 | 5.2688 | 0.0 | 96.75 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 0.27 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 0.74 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.1209 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1636779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636779 -9.9603235 -9.9603235 4.0432023 -1.1766587 0.11990435 13.186361 -9.9603235 0 1636800 -9.9603924 -9.9603924 -0.30619829 0.13050893 -0.19842445 -0.85067935 -9.9603924 0 1636900 -9.9603995 -9.9603995 0.015909705 -0.057868526 0.066303192 0.03929445 -9.9603995 0 1637000 -9.9603995 -9.9603995 0.0018873549 -0.0031342364 0.0067010271 0.002095274 -9.9603995 0 1637100 -9.9603995 -9.9603995 0.0044119061 0.0058977526 -0.00020784455 0.0075458101 -9.9603995 0 1637200 -9.9603995 -9.9603995 5.5855264e-05 -8.2285554e-05 -0.00043495457 0.00068480592 -9.9603995 0 1637300 -9.9603995 -9.9603995 0.00049028775 -7.6839503e-05 0.0005112251 0.0010364777 -9.9603995 0 1637400 -9.9603995 -9.9603995 2.7501311e-05 -8.3945936e-07 0.00030576011 -0.00022241672 -9.9603995 0 1637485 -9.9603995 -9.9603995 -3.7024635e-11 5.8972949e-07 -7.40253e-08 -5.1581526e-07 -9.9603995 0 Loop time of 5.49592 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9603234605 -9.96039953377 -9.96039953377 Force two-norm initial, final = 0.0355273 4.0142e-08 Force max component initial, final = 0.0347085 7.88389e-09 Final line search alpha, max atom move = 0.5 3.94194e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3241 | 5.3241 | 5.3241 | 0.0 | 96.87 Neigh | 0.008152 | 0.008152 | 0.008152 | 0.0 | 0.15 Comm | 0.040071 | 0.040071 | 0.040071 | 0.0 | 0.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.02 Other | | 0.1225 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 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 : 1637485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637485 -9.9592186 -9.9592186 2.4648542 -0.74635767 0.11524439 8.0256759 -9.9592186 0 1637500 -9.959243 -9.959243 -0.79399152 -0.91873276 -0.57324582 -0.88999596 -9.959243 0 1637600 -9.9592474 -9.9592474 0.097516349 0.17665429 0.10166871 0.014226045 -9.9592474 0 1637700 -9.9592476 -9.9592476 0.045033739 0.038285888 0.0856055 0.011209828 -9.9592476 0 1637800 -9.9592477 -9.9592477 0.006739578 0.0088136095 0.0020506941 0.0093544305 -9.9592477 0 1637900 -9.9592477 -9.9592477 -0.00079290436 -0.00021092293 -0.00151326 -0.00065453014 -9.9592477 0 1638000 -9.9592477 -9.9592477 -9.6430599e-05 1.31913e-05 -0.00018146175 -0.00012102135 -9.9592477 0 1638017 -9.9592477 -9.9592477 1.4966898e-06 4.9473237e-07 3.8753233e-06 1.2001377e-07 -9.9592477 0 Loop time of 4.19449 on 1 procs for 532 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 = -9.95921862235 -9.95924767291 -9.95924767291 Force two-norm initial, final = 0.0216393 2.45211e-08 Force max component initial, final = 0.0211287 1.02034e-08 Final line search alpha, max atom move = 1 1.02034e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0635 | 4.0635 | 4.0635 | 0.0 | 96.88 Neigh | 0.0063841 | 0.0063841 | 0.0063841 | 0.0 | 0.15 Comm | 0.030939 | 0.030939 | 0.030939 | 0.0 | 0.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.0927 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48224 ave 48224 max 48224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48224 Ave neighs/atom = 415.724 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 : 1638017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638017 -9.9587884 -9.9587884 1.1092865 -0.066840903 0.037501779 3.3571988 -9.9587884 0 1638100 -9.958793 -9.958793 0.0074957775 0.10082989 0.01576233 -0.094104885 -9.958793 0 1638200 -9.9587932 -9.9587932 -0.012479069 0.015102455 -0.079195922 0.026656261 -9.9587932 0 1638300 -9.9587932 -9.9587932 0.0070998929 0.014212166 0.014301877 -0.0072143644 -9.9587932 0 1638400 -9.9587932 -9.9587932 -0.006622384 0.0032691344 -0.019477033 -0.0036592531 -9.9587932 0 1638500 -9.9587932 -9.9587932 -0.00034257489 -0.00011328302 -0.00024167399 -0.00067276767 -9.9587932 0 1638536 -9.9587932 -9.9587932 -0.00017536849 1.0417673e-05 -0.00029730308 -0.00023922007 -9.9587932 0 Loop time of 4.03038 on 1 procs for 519 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 = -9.95878838943 -9.95879319776 -9.95879319776 Force two-norm initial, final = 0.00899923 1.55572e-06 Force max component initial, final = 0.00883934 7.82823e-07 Final line search alpha, max atom move = 1 7.82823e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9047 | 3.9047 | 3.9047 | 0.0 | 96.88 Neigh | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.11 Comm | 0.029643 | 0.029643 | 0.029643 | 0.0 | 0.74 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.09063 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638536 -9.9590244 -9.9590244 -0.67895272 -0.065650494 -0.1935287 -1.777679 -9.9590244 0 1638600 -9.9590257 -9.9590257 0.012992266 -0.11581355 0.038242792 0.11654755 -9.9590257 0 1638700 -9.9590257 -9.9590257 -0.0001517234 0.00050572323 0.00037605055 -0.001336944 -9.9590257 0 1638800 -9.9590257 -9.9590257 -4.4850993e-06 -3.5584266e-06 -1.0994399e-05 1.0975276e-06 -9.9590257 0 1638891 -9.9590257 -9.9590257 -5.2268838e-10 3.686265e-09 -6.068016e-10 -4.6475285e-09 -9.9590257 0 Loop time of 2.71967 on 1 procs for 355 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 = -9.95902438991 -9.95902566092 -9.95902566092 Force two-norm initial, final = 0.00478498 1.84919e-09 Force max component initial, final = 0.00468078 4.14878e-10 Final line search alpha, max atom move = 0.5 2.07439e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6401 | 2.6401 | 2.6401 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 0.71 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.02 Other | | 0.05975 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 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 : 1638891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638891 -9.9599226 -9.9599226 -1.8801077 0.6332763 -0.057190418 -6.2164091 -9.9599226 0 1638900 -9.9599351 -9.9599351 -0.95145501 -2.8832549 0.57610183 -0.54721195 -9.9599351 0 1639000 -9.9599407 -9.9599407 0.0027854984 0.010115646 0.0019554099 -0.0037145605 -9.9599407 0 1639100 -9.9599407 -9.9599407 0.00054441066 0.0021420569 -0.0015168407 0.0010080159 -9.9599407 0 1639200 -9.9599407 -9.9599407 -0.00032772918 -0.00050623175 -0.00044129566 -3.5660125e-05 -9.9599407 0 1639246 -9.9599407 -9.9599407 -1.9163194e-06 -1.8958327e-06 -1.4933523e-06 -2.3597733e-06 -9.9599407 0 Loop time of 2.67197 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95992258957 -9.95994066219 -9.95994066219 Force two-norm initial, final = 0.0167668 1.71759e-07 Force max component initial, final = 0.0163679 3.71497e-08 Final line search alpha, max atom move = 0.5 1.85749e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5908 | 2.5908 | 2.5908 | 0.0 | 96.96 Neigh | 0.002353 | 0.002353 | 0.002353 | 0.0 | 0.09 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 0.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Other | | 0.05878 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1639246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639246 -9.9615007 -9.9615007 -3.2912592 0.87699884 -0.10395783 -10.646819 -9.9615007 0 1639300 -9.9615523 -9.9615523 -0.054148523 -0.0068237737 0.11454747 -0.27016926 -9.9615523 0 1639400 -9.961554 -9.961554 0.054360298 0.25435361 -0.077488436 -0.013784279 -9.961554 0 1639500 -9.9615547 -9.9615547 0.019443964 0.12086388 -0.050779481 -0.011752508 -9.9615547 0 1639600 -9.9615553 -9.9615553 -0.069520701 -0.078465734 -0.064689025 -0.065407343 -9.9615553 0 1639700 -9.9615557 -9.9615557 -0.00053165099 0.039069711 -0.0054655821 -0.035199082 -9.9615557 0 1639800 -9.9615557 -9.9615557 0.008763174 0.0070292896 0.014713468 0.0045467647 -9.9615557 0 1639900 -9.9615557 -9.9615557 0.0036260827 0.0046313089 -0.0014658418 0.007712781 -9.9615557 0 1640000 -9.9615557 -9.9615557 0.0027173818 -0.001236707 0.0023336556 0.0070551969 -9.9615557 0 1640100 -9.9615557 -9.9615557 0.0010220411 0.00013371724 0.00090042541 0.0020319808 -9.9615557 0 1640200 -9.9615557 -9.9615557 0.00080174916 0.00021319963 0.00030648437 0.0018855635 -9.9615557 0 1640300 -9.9615557 -9.9615557 0.0011398811 0.0017277984 0.00036669567 0.0013251492 -9.9615557 0 1640325 -9.9615557 -9.9615557 -0.00040104285 -0.00061960492 -0.0006287358 4.5212171e-05 -9.9615557 0 Loop time of 8.2562 on 1 procs for 1079 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 = -9.96150067021 -9.9615556794 -9.9615556794 Force two-norm initial, final = 0.0286805 2.35787e-06 Force max component initial, final = 0.0280305 1.65507e-06 Final line search alpha, max atom move = 1 1.65507e-06 Iterations, force evaluations = 1079 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0079 | 8.0079 | 8.0079 | 0.0 | 96.99 Neigh | 0.0056407 | 0.0056407 | 0.0056407 | 0.0 | 0.07 Comm | 0.059014 | 0.059014 | 0.059014 | 0.0 | 0.71 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Other | | 0.1821 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640325 -9.9637848 -9.9637848 -4.6986321 1.2167573 -0.084801186 -15.227852 -9.9637848 0 1640400 -9.9638952 -9.9638952 0.020021065 0.63188234 -0.50627083 -0.065548322 -9.9638952 0 1640500 -9.9638976 -9.9638976 -0.029929026 -0.20694998 0.050908415 0.066254485 -9.9638976 0 1640600 -9.9638978 -9.9638978 0.022502741 0.087878907 0.012899364 -0.033270049 -9.9638978 0 1640700 -9.963898 -9.963898 0.042671908 0.10672903 0.07532134 -0.054034649 -9.963898 0 1640800 -9.963898 -9.963898 -0.0012850975 -0.00024979064 -0.00054651402 -0.0030589879 -9.963898 0 1640900 -9.963898 -9.963898 -0.00040157203 -0.00063314386 -0.00080867615 0.00023710391 -9.963898 0 1641000 -9.963898 -9.963898 4.1718131e-06 -2.2403983e-05 -2.0293311e-05 5.5212734e-05 -9.963898 0 1641031 -9.963898 -9.963898 -1.3362699e-09 -1.3722659e-07 1.5686243e-07 -2.364465e-08 -9.963898 0 Loop time of 5.42875 on 1 procs for 706 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 = -9.9637848056 -9.96389800533 -9.96389800533 Force two-norm initial, final = 0.040996 8.78404e-09 Force max component initial, final = 0.0400848 1.63553e-09 Final line search alpha, max atom move = 0.5 8.17766e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2612 | 5.2612 | 5.2612 | 0.0 | 96.91 Neigh | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 0.15 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 0.74 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.02 Other | | 0.1181 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1641031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641031 -9.9668073 -9.9668073 -6.2379583 1.3814623 -0.34909039 -19.746247 -9.9668073 0 1641100 -9.9669937 -9.9669937 -0.4310212 -1.164173 -1.0202194 0.89132882 -9.9669937 0 1641200 -9.9669983 -9.9669983 -0.011950006 -0.02152127 0.17279322 -0.18712197 -9.9669983 0 1641300 -9.9669992 -9.9669992 -0.20300731 -0.11409422 -0.151968 -0.3429597 -9.9669992 0 1641400 -9.9670007 -9.9670007 -0.0045865489 0.03381617 -0.012054444 -0.035521373 -9.9670007 0 1641500 -9.9670008 -9.9670008 0.015904749 0.046699382 0.018862752 -0.017847887 -9.9670008 0 1641600 -9.9670008 -9.9670008 0.0015213886 0.003365468 0.00014142396 0.001057274 -9.9670008 0 1641700 -9.9670008 -9.9670008 0.00035552339 0.00052415256 6.2868668e-05 0.00047954895 -9.9670008 0 1641767 -9.9670008 -9.9670008 -1.3785381e-06 3.5018775e-05 -3.2516438e-05 -6.6379515e-06 -9.9670008 0 Loop time of 5.70626 on 1 procs for 736 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96680727941 -9.96700078371 -9.96700078371 Force two-norm initial, final = 0.0531208 3.44011e-07 Force max component initial, final = 0.0519665 9.21285e-08 Final line search alpha, max atom move = 0.5 4.60643e-08 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5212 | 5.5212 | 5.5212 | 0.0 | 96.76 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 0.27 Comm | 0.042319 | 0.042319 | 0.042319 | 0.0 | 0.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.1263 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1641767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641767 -9.9706096 -9.9706096 -7.5629836 1.534157 -0.16307581 -24.060032 -9.9706096 0 1641800 -9.9708782 -9.9708782 0.38030724 3.2153656 -1.4100221 -0.66442181 -9.9708782 0 1641900 -9.9709036 -9.9709036 -0.044211981 -0.058102809 -0.062274692 -0.012258443 -9.9709036 0 1642000 -9.9709038 -9.9709038 -0.060884238 0.0033824635 0.015539524 -0.2015747 -9.9709038 0 1642100 -9.9709038 -9.9709038 0.0049357841 0.0066476798 0.0072258046 0.00093386796 -9.9709038 0 1642200 -9.9709038 -9.9709038 -4.8654888e-05 -2.6100405e-06 0.00015696499 -0.00030031962 -9.9709038 0 1642300 -9.9709038 -9.9709038 8.7147495e-05 0.00020570804 -0.00012562282 0.00018135727 -9.9709038 0 1642350 -9.9709038 -9.9709038 -5.605102e-07 5.0215523e-07 -2.5482985e-06 3.6461265e-07 -9.9709038 0 Loop time of 4.50426 on 1 procs for 583 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97060955199 -9.97090379657 -9.97090379657 Force two-norm initial, final = 0.0646946 8.06462e-09 Force max component initial, final = 0.0632996 6.70208e-09 Final line search alpha, max atom move = 1 6.70208e-09 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.357 | 4.357 | 4.357 | 0.0 | 96.73 Neigh | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.33 Comm | 0.032824 | 0.032824 | 0.032824 | 0.0 | 0.73 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02 Other | | 0.09882 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 415.31 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642350 -9.9752356 -9.9752356 -8.9270481 1.6047812 -0.10847341 -28.277452 -9.9752356 0 1642400 -9.9756386 -9.9756386 -0.70615443 -0.91572192 -0.68906202 -0.51367937 -9.9756386 0 1642500 -9.9756519 -9.9756519 0.1635451 0.18916397 -0.068660414 0.37013173 -9.9756519 0 1642600 -9.975652 -9.975652 0.0096481861 -0.0045427245 0.018212353 0.01527493 -9.975652 0 1642700 -9.975652 -9.975652 0.0011063204 0.00032639687 -0.0012006659 0.0041932302 -9.975652 0 1642800 -9.975652 -9.975652 0.00034449292 -1.880499e-05 -0.0001961749 0.0012484586 -9.975652 0 1642900 -9.975652 -9.975652 8.381088e-05 -8.2315795e-05 -2.2338018e-05 0.00035608645 -9.975652 0 1642919 -9.975652 -9.975652 -6.2417416e-05 -0.00020187569 -0.00028604377 0.00030066721 -9.975652 0 Loop time of 4.46183 on 1 procs for 569 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97523562786 -9.97565203525 -9.97565203525 Force two-norm initial, final = 0.0760052 1.53672e-06 Force max component initial, final = 0.0743673 7.90732e-07 Final line search alpha, max atom move = 1 7.90732e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3105 | 4.3105 | 4.3105 | 0.0 | 96.61 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.43 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 0.74 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.09804 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48240 ave 48240 max 48240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48240 Ave neighs/atom = 415.862 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 : 1642919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642919 -9.9807187 -9.9807187 -10.467103 1.2703162 -0.2363678 -32.435258 -9.9807187 0 1643000 -9.9812734 -9.9812734 1.039699 0.49369491 2.0468769 0.57852538 -9.9812734 0 1643100 -9.981278 -9.981278 0.0094393878 0.013976119 -0.017622465 0.031964509 -9.981278 0 1643200 -9.9812781 -9.9812781 0.016264026 0.00041227546 0.026588048 0.021791756 -9.9812781 0 1643300 -9.9812781 -9.9812781 -0.0025105955 -0.0033337417 -0.0013124397 -0.0028856053 -9.9812781 0 1643326 -9.9812781 -9.9812781 6.6423135e-05 0.00044738939 4.4747357e-05 -0.00029286734 -9.9812781 0 Loop time of 3.18195 on 1 procs for 407 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98071866728 -9.9812781491 -9.9812781491 Force two-norm initial, final = 0.0871042 2.56084e-06 Force max component initial, final = 0.0852645 1.1754e-06 Final line search alpha, max atom move = 1 1.1754e-06 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0639 | 3.0639 | 3.0639 | 0.0 | 96.29 Neigh | 0.023191 | 0.023191 | 0.023191 | 0.0 | 0.73 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.01 Other | | 0.07031 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1643326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643326 -9.9870719 -9.9870719 -11.751458 0.80714999 0.046334921 -36.107859 -9.9870719 0 1643400 -9.9877676 -9.9877676 0.65644876 0.55117614 1.8868556 -0.46868547 -9.9877676 0 1643500 -9.9877822 -9.9877822 0.03439889 0.035573428 0.087622355 -0.019999112 -9.9877822 0 1643600 -9.9877826 -9.9877826 -0.02646317 -0.024373109 -0.0030922554 -0.051924147 -9.9877826 0 1643700 -9.987783 -9.987783 0.075483799 0.043981549 -0.064078571 0.24654842 -9.987783 0 1643800 -9.9877831 -9.9877831 -0.010083844 -0.019513782 -0.015891212 0.0051534614 -9.9877831 0 1643900 -9.9877831 -9.9877831 -0.035666217 -0.039337387 -0.035113917 -0.032547347 -9.9877831 0 1644000 -9.9877831 -9.9877831 -0.0035204889 0.010320976 -0.0027607658 -0.018121677 -9.9877831 0 1644100 -9.9877831 -9.9877831 -0.00063056597 -0.0020754532 -0.0011128719 0.0012966272 -9.9877831 0 1644200 -9.9877831 -9.9877831 4.7296923e-06 -4.8847452e-07 -3.2890215e-06 1.7966573e-05 -9.9877831 0 1644300 -9.9877831 -9.9877831 7.6938305e-09 8.4034892e-09 1.0448e-08 4.2300019e-09 -9.9877831 0 1644400 -9.9877831 -9.9877831 7.6888632e-10 -3.4918782e-10 -2.9174088e-09 5.5732556e-09 -9.9877831 0 1644404 -9.9877831 -9.9877831 -2.9287496e-11 -3.4002222e-10 1.9079512e-10 6.1364605e-11 -9.9877831 0 Loop time of 8.46664 on 1 procs for 1078 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98707186662 -9.98778308587 -9.98778308587 Force two-norm initial, final = 0.0969222 2.48707e-12 Force max component initial, final = 0.0948707 8.92808e-13 Final line search alpha, max atom move = 0.5 4.46404e-13 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1912 | 8.1912 | 8.1912 | 0.0 | 96.75 Neigh | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.29 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.73 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.02 Other | | 0.1869 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1644404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644404 -9.99425 -9.99425 -13.136664 -0.13460817 0.26410521 -39.539489 -9.99425 0 1644500 -9.9951092 -9.9951092 -0.047208833 -0.18792084 -0.099034308 0.14532865 -9.9951092 0 1644600 -9.9951124 -9.9951124 0.062660579 0.09174522 0.10924831 -0.013011793 -9.9951124 0 1644700 -9.9951125 -9.9951125 0.028670735 0.045043471 0.026722586 0.014246148 -9.9951125 0 1644800 -9.9951125 -9.9951125 0.00078507014 0.00093273576 0.00096770334 0.00045477132 -9.9951125 0 1644900 -9.9951125 -9.9951125 6.3530462e-05 -0.00098982714 -0.0010753867 0.0022558052 -9.9951125 0 1645000 -9.9951125 -9.9951125 -0.00021425556 -0.00023477126 -0.00024385559 -0.00016413982 -9.9951125 0 1645100 -9.9951125 -9.9951125 1.7716941e-06 1.0643564e-05 1.152352e-05 -1.6852002e-05 -9.9951125 0 1645108 -9.9951125 -9.9951125 6.0442804e-07 2.5829911e-06 2.8550856e-06 -3.6247925e-06 -9.9951125 0 Loop time of 5.50128 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99424997969 -9.99511245902 -9.99511245902 Force two-norm initial, final = 0.106077 2.78212e-08 Force max component initial, final = 0.103829 9.51892e-09 Final line search alpha, max atom move = 0.5 4.75946e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3124 | 5.3124 | 5.3124 | 0.0 | 96.57 Neigh | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.46 Comm | 0.040771 | 0.040771 | 0.040771 | 0.0 | 0.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.1216 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 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 : 1645108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645108 -10.002113 -10.002113 -13.817343 -1.1461159 0.79451003 -41.100424 -10.002113 0 1645200 -10.003051 -10.003051 0.6416743 1.4491529 0.67854176 -0.20267181 -10.003051 0 1645300 -10.003067 -10.003067 -0.34358292 -0.60370619 -0.54694954 0.11990698 -10.003067 0 1645400 -10.003071 -10.003071 -0.17908787 -0.089331693 -0.75164876 0.30371685 -10.003071 0 1645500 -10.00308 -10.00308 -0.10948742 -0.12340372 -0.10026162 -0.1047969 -10.00308 0 1645600 -10.00308 -10.00308 0.078279856 0.021644078 0.10870805 0.10448744 -10.00308 0 1645700 -10.00308 -10.00308 -0.0068666671 -0.012907815 -0.0026788085 -0.0050133774 -10.00308 0 1645800 -10.00308 -10.00308 0.0023477455 -0.00041676629 0.0067971972 0.0006628055 -10.00308 0 1645900 -10.00308 -10.00308 0.00095697042 0.0016653103 0.0016728223 -0.0004672214 -10.00308 0 1646000 -10.00308 -10.00308 0.00021494456 5.3212621e-05 9.8018966e-05 0.00049360211 -10.00308 0 1646100 -10.00308 -10.00308 -2.1740057e-05 -3.081096e-05 -3.1311098e-05 -3.0981138e-06 -10.00308 0 1646171 -10.00308 -10.00308 -1.5893913e-05 -1.5540136e-05 -1.6648778e-05 -1.5492825e-05 -10.00308 0 Loop time of 8.28538 on 1 procs for 1063 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 = -10.0021134882 -10.0030800438 -10.0030800438 Force two-norm initial, final = 0.110373 1.0126e-07 Force max component initial, final = 0.107862 4.36677e-08 Final line search alpha, max atom move = 0.5 2.18338e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9819 | 7.9819 | 7.9819 | 0.0 | 96.34 Neigh | 0.057382 | 0.057382 | 0.057382 | 0.0 | 0.69 Comm | 0.062488 | 0.062488 | 0.062488 | 0.0 | 0.75 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.182 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 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 : 1646171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646171 -10.010311 -10.010311 -14.148187 -2.8085508 1.5147329 -41.150745 -10.010311 0 1646200 -10.011191 -10.011191 -6.4389639 -6.8663717 -3.9598328 -8.4906872 -10.011191 0 1646300 -10.011299 -10.011299 -0.089633002 -0.22628816 0.31736488 -0.35997573 -10.011299 0 1646400 -10.0113 -10.0113 0.0017497062 0.052807762 0.0083017779 -0.055860421 -10.0113 0 1646500 -10.0113 -10.0113 -0.0023772033 -0.020928839 0.027783106 -0.013985876 -10.0113 0 1646600 -10.0113 -10.0113 -0.0025309806 -0.0051439568 -0.0011198736 -0.0013291114 -10.0113 0 1646700 -10.0113 -10.0113 1.4066766e-05 8.7174614e-05 -6.9917703e-05 2.4943387e-05 -10.0113 0 1646763 -10.0113 -10.0113 0.00052736599 0.00059619358 0.00076141969 0.00022448471 -10.0113 0 Loop time of 4.61437 on 1 procs for 592 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 = -10.0103110819 -10.0113002565 -10.0113002565 Force two-norm initial, final = 0.110778 2.60546e-06 Force max component initial, final = 0.107928 1.99584e-06 Final line search alpha, max atom move = 1 1.99584e-06 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4335 | 4.4335 | 4.4335 | 0.0 | 96.08 Neigh | 0.044367 | 0.044367 | 0.044367 | 0.0 | 0.96 Comm | 0.035081 | 0.035081 | 0.035081 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.1006 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646763 -10.018259 -10.018259 -13.384306 -4.652607 2.7805418 -38.280854 -10.018259 0 1646800 -10.019068 -10.019068 0.10825291 0.50053263 0.31761399 -0.49338788 -10.019068 0 1646900 -10.019125 -10.019125 -0.068666939 -0.062997245 -0.0228024 -0.12020117 -10.019125 0 1647000 -10.019126 -10.019126 -0.016123742 -0.020926708 -0.008788824 -0.018655695 -10.019126 0 1647100 -10.019126 -10.019126 -0.0013897389 -0.002079912 -0.0029898764 0.00090057178 -10.019126 0 1647200 -10.019126 -10.019126 0.0010199057 0.00066315386 0.00034054201 0.0020560211 -10.019126 0 1647300 -10.019126 -10.019126 0.00094263167 0.0012615317 0.00040771574 0.0011586476 -10.019126 0 1647400 -10.019126 -10.019126 0.00064009268 0.00072465638 0.00055635517 0.00063926648 -10.019126 0 1647483 -10.019126 -10.019126 2.1662751e-06 -3.495021e-06 4.0184133e-06 5.9754329e-06 -10.019126 0 Loop time of 5.69615 on 1 procs for 720 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 = -10.0182589724 -10.0191261872 -10.0191261872 Force two-norm initial, final = 0.10376 5.814e-07 Force max component initial, final = 0.100339 1.63252e-07 Final line search alpha, max atom move = 0.5 8.16262e-08 Iterations, force evaluations = 720 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5037 | 5.5037 | 5.5037 | 0.0 | 96.62 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 0.41 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 0.75 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.02 Other | | 0.1251 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 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 : 1647483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647483 -10.025047 -10.025047 -11.316022 -6.7871152 4.5321317 -31.693083 -10.025047 0 1647500 -10.025553 -10.025553 -0.22762213 -2.7087192 2.7675006 -0.74164783 -10.025553 0 1647600 -10.025641 -10.025641 0.024998423 0.075183054 0.067606467 -0.067794253 -10.025641 0 1647700 -10.025642 -10.025642 -0.0026326706 -0.028899755 0.018668675 0.0023330686 -10.025642 0 1647800 -10.025642 -10.025642 0.0031730874 0.0077682288 -0.0022780838 0.004029117 -10.025642 0 1647863 -10.025642 -10.025642 0.0011993726 -0.00068329616 0.00093125845 0.0033501554 -10.025642 0 Loop time of 2.98709 on 1 procs for 380 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0250470955 -10.025641529 -10.025641529 Force two-norm initial, final = 0.0877508 9.38873e-06 Force max component initial, final = 0.0830267 8.77742e-06 Final line search alpha, max atom move = 1 8.77742e-06 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8699 | 2.8699 | 2.8699 | 0.0 | 96.08 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 0.96 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 0.77 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.02 Other | | 0.06503 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 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 : 1647863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647863 -10.029675 -10.029675 -7.6138043 -8.59367 6.6626544 -20.910397 -10.029675 0 1647900 -10.029913 -10.029913 0.23438554 0.22993915 -0.065773309 0.53899079 -10.029913 0 1648000 -10.029932 -10.029932 -0.66914584 -0.60479231 -0.66912679 -0.73351842 -10.029932 0 1648100 -10.029933 -10.029933 0.077380733 -0.044521478 0.107464 0.16919968 -10.029933 0 1648200 -10.029933 -10.029933 -0.026410877 0.066938685 -0.075179224 -0.070992093 -10.029933 0 1648300 -10.029933 -10.029933 -0.0051126279 -0.04238646 0.010635506 0.01641307 -10.029933 0 1648400 -10.029933 -10.029933 -0.0025119688 0.0061095437 -0.0082238967 -0.0054215533 -10.029933 0 1648500 -10.029933 -10.029933 0.0033038318 -5.9128159e-05 0.0058240804 0.0041465432 -10.029933 0 1648600 -10.029933 -10.029933 2.4298861e-06 1.7371315e-05 -1.6181008e-05 6.0993511e-06 -10.029933 0 1648606 -10.029933 -10.029933 -4.5585644e-05 -1.4201898e-05 -5.0742833e-05 -7.18122e-05 -10.029933 0 Loop time of 5.82431 on 1 procs for 743 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0296748333 -10.0299327595 -10.0299327595 Force two-norm initial, final = 0.0629823 2.6786e-07 Force max component initial, final = 0.0547553 1.88061e-07 Final line search alpha, max atom move = 0.5 9.40304e-08 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6283 | 5.6283 | 5.6283 | 0.0 | 96.63 Neigh | 0.0232 | 0.0232 | 0.0232 | 0.0 | 0.40 Comm | 0.042811 | 0.042811 | 0.042811 | 0.0 | 0.74 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.1289 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 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 : 1648606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648606 -10.031467 -10.031467 -3.3235317 -10.209492 8.6282971 -8.3894004 -10.031467 0 1648700 -10.031508 -10.031508 0.060523877 0.063040541 -0.017797137 0.13632823 -10.031508 0 1648800 -10.031508 -10.031508 -0.1526579 -0.14802289 -0.09792274 -0.21202807 -10.031508 0 1648900 -10.031508 -10.031508 -0.003673653 0.00029374498 0.0064895327 -0.017804237 -10.031508 0 1649000 -10.031508 -10.031508 -0.0024818223 -0.0049835028 -0.0029699433 0.00050797914 -10.031508 0 1649100 -10.031508 -10.031508 0.00023339647 0.00059327458 0.00029464128 -0.00018772646 -10.031508 0 1649171 -10.031508 -10.031508 2.7938184e-05 -8.4617075e-06 5.480937e-05 3.7466891e-05 -10.031508 0 Loop time of 4.49861 on 1 procs for 565 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0314670426 -10.0315084852 -10.0315084852 Force two-norm initial, final = 0.0415859 2.37306e-07 Force max component initial, final = 0.026727 1.43432e-07 Final line search alpha, max atom move = 1 1.43432e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3591 | 4.3591 | 4.3591 | 0.0 | 96.90 Neigh | 0.0070767 | 0.0070767 | 0.0070767 | 0.0 | 0.16 Comm | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.71 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.02 Other | | 0.09962 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 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 : 1649171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649171 -10.03058 -10.03058 1.5727425 -9.7172442 9.8964627 4.539009 -10.03058 0 1649200 -10.030597 -10.030597 -0.17574742 -0.082566417 -0.27077678 -0.17389907 -10.030597 0 1649300 -10.030598 -10.030598 -0.024116119 -0.063240251 -0.021528589 0.012420482 -10.030598 0 1649400 -10.030598 -10.030598 -0.0046292765 -0.0025742528 -0.0060851305 -0.005228446 -10.030598 0 1649500 -10.030598 -10.030598 -0.001726372 0.0020346772 -0.0026984307 -0.0045153625 -10.030598 0 1649600 -10.030598 -10.030598 -7.6223694e-05 -0.00016730863 -7.8767346e-05 1.7404892e-05 -10.030598 0 1649700 -10.030598 -10.030598 -6.6299949e-07 -2.2415719e-06 2.8106628e-06 -2.5580894e-06 -10.030598 0 1649800 -10.030598 -10.030598 -2.103356e-07 -2.3500896e-07 1.9685528e-08 -4.1568337e-07 -10.030598 0 1649836 -10.030598 -10.030598 -2.0252838e-09 -9.1457424e-10 4.5759546e-09 -9.7372317e-09 -10.030598 0 Loop time of 5.14138 on 1 procs for 665 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0305795462 -10.0305980674 -10.0305980674 Force two-norm initial, final = 0.0383116 2.89923e-11 Force max component initial, final = 0.0259047 2.54873e-11 Final line search alpha, max atom move = 1 2.54873e-11 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9871 | 4.9871 | 4.9871 | 0.0 | 97.00 Neigh | 0.0040662 | 0.0040662 | 0.0040662 | 0.0 | 0.08 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 0.70 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.113 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 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 : 1649836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649836 -10.032654 -10.032654 -3.9706072 -0.70871436 -0.57395641 -10.629151 -10.032654 0 1649900 -10.032716 -10.032716 0.1885522 0.84291307 0.57645236 -0.85370884 -10.032716 0 1650000 -10.032717 -10.032717 0.0020664743 0.0066165171 0.0054801004 -0.0058971947 -10.032717 0 1650100 -10.032717 -10.032717 0.0013106963 -0.0013767843 -0.0011054518 0.006414325 -10.032717 0 1650200 -10.032717 -10.032717 0.00070138911 -0.0016017136 0.0040586524 -0.00035277148 -10.032717 0 1650300 -10.032717 -10.032717 -0.0005354932 -0.0048299843 0.0039374229 -0.00071391818 -10.032717 0 1650400 -10.032717 -10.032717 -0.0016721956 -0.0046261156 0.0010782472 -0.0014687185 -10.032717 0 1650500 -10.032717 -10.032717 -0.0018615055 -0.003300846 -0.001272355 -0.0010113156 -10.032717 0 1650542 -10.032717 -10.032717 -2.5882525e-06 5.2770507e-06 -4.9772809e-06 -8.0645273e-06 -10.032717 0 Loop time of 5.52688 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0326540517 -10.0327174902 -10.0327174902 Force two-norm initial, final = 0.0286431 4.00005e-07 Force max component initial, final = 0.0278239 8.96717e-08 Final line search alpha, max atom move = 0.5 4.48358e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3571 | 5.3571 | 5.3571 | 0.0 | 96.93 Neigh | 0.0091009 | 0.0091009 | 0.0091009 | 0.0 | 0.16 Comm | 0.039194 | 0.039194 | 0.039194 | 0.0 | 0.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.1205 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650542 -10.030343 -10.030343 4.6571762 -9.2863337 10.980375 12.277487 -10.030343 0 1650600 -10.030424 -10.030424 0.1396637 0.32165841 0.18300537 -0.085672685 -10.030424 0 1650700 -10.030427 -10.030427 -0.11442135 -0.33784248 0.016739199 -0.022160781 -10.030427 0 1650800 -10.030427 -10.030427 0.0056884277 -0.032414083 -0.024493047 0.073972412 -10.030427 0 1650900 -10.030427 -10.030427 -0.000772783 -0.0032141942 0.0055234587 -0.0046276135 -10.030427 0 1651000 -10.030427 -10.030427 0.00058605365 0.00092124066 0.00034447259 0.0004924477 -10.030427 0 1651046 -10.030427 -10.030427 2.9117256e-05 -6.4084314e-05 8.0957049e-05 7.0479032e-05 -10.030427 0 Loop time of 3.9597 on 1 procs for 504 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 = -10.030343421 -10.0304274239 -10.0304274239 Force two-norm initial, final = 0.0500305 4.28057e-07 Force max component initial, final = 0.0321345 2.11881e-07 Final line search alpha, max atom move = 1 2.11881e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8379 | 3.8379 | 3.8379 | 0.0 | 96.92 Neigh | 0.0064092 | 0.0064092 | 0.0064092 | 0.0 | 0.16 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 0.71 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.01 Other | | 0.08644 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 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 : 1651046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651046 -10.026993 -10.026993 6.680838 -8.1585633 10.445462 17.755615 -10.026993 0 1651100 -10.02715 -10.02715 -0.18098821 -0.15821533 -0.16784309 -0.21690621 -10.02715 0 1651200 -10.027155 -10.027155 0.037295843 0.027083351 0.06128379 0.023520388 -10.027155 0 1651300 -10.027155 -10.027155 -0.00253269 0.00024680928 0.0011689478 -0.0090138271 -10.027155 0 1651400 -10.027155 -10.027155 -0.0012122026 -0.0014978943 -0.0010668361 -0.0010718774 -10.027155 0 1651500 -10.027155 -10.027155 0.00045618993 -0.0014686493 0.0019854206 0.00085179848 -10.027155 0 1651600 -10.027155 -10.027155 -6.6226162e-08 9.7557974e-06 -7.8833343e-06 -2.0711417e-06 -10.027155 0 1651700 -10.027155 -10.027155 -6.3645275e-07 -8.8660101e-07 -9.9766273e-07 -2.5094503e-08 -10.027155 0 1651762 -10.027155 -10.027155 1.565771e-11 -2.8835223e-09 2.5662485e-09 3.6424695e-10 -10.027155 0 Loop time of 5.59786 on 1 procs for 716 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0269926908 -10.0271548598 -10.0271548598 Force two-norm initial, final = 0.0589592 1.37275e-11 Force max component initial, final = 0.0464797 7.55153e-12 Final line search alpha, max atom move = 0.5 3.77577e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4242 | 5.4242 | 5.4242 | 0.0 | 96.90 Neigh | 0.0095401 | 0.0095401 | 0.0095401 | 0.0 | 0.17 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 0.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.02 Other | | 0.123 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1651762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651762 -10.023467 -10.023467 7.2279911 -6.6725722 9.309722 19.046824 -10.023467 0 1651800 -10.02364 -10.02364 -0.18247179 0.032190751 -0.36379078 -0.21581532 -10.02364 0 1651900 -10.023646 -10.023646 0.17167012 0.47652311 0.23308806 -0.19460079 -10.023646 0 1652000 -10.023648 -10.023648 0.24654964 0.250231 0.19354236 0.29587556 -10.023648 0 1652100 -10.023649 -10.023649 0.12246784 0.10529291 0.22092828 0.041182323 -10.023649 0 1652200 -10.02365 -10.02365 -0.050025331 -0.20731102 0.078447922 -0.021212892 -10.02365 0 1652300 -10.023651 -10.023651 -0.039539452 -0.067286541 -0.020541931 -0.030789883 -10.023651 0 1652400 -10.023651 -10.023651 -0.00086036541 -0.00048140653 -0.001277987 -0.00082170272 -10.023651 0 1652480 -10.023651 -10.023651 7.3533634e-07 5.0360648e-06 2.6778815e-05 -2.9608871e-05 -10.023651 0 Loop time of 5.68363 on 1 procs for 718 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0234665228 -10.0236506433 -10.0236506433 Force two-norm initial, final = 0.0592961 4.15688e-07 Force max component initial, final = 0.0498704 9.0602e-08 Final line search alpha, max atom move = 0.5 4.5301e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5032 | 5.5032 | 5.5032 | 0.0 | 96.83 Neigh | 0.011872 | 0.011872 | 0.011872 | 0.0 | 0.21 Comm | 0.040861 | 0.040861 | 0.040861 | 0.0 | 0.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.02 Other | | 0.1266 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652480 -10.020269 -10.020269 6.5335876 -5.318706 7.4621405 17.457328 -10.020269 0 1652500 -10.020407 -10.020407 1.6536435 0.10932262 3.2817305 1.5698775 -10.020407 0 1652600 -10.020424 -10.020424 -0.35310886 -0.64572262 -0.29289731 -0.12070664 -10.020424 0 1652700 -10.020424 -10.020424 -0.036508879 -0.05595643 -0.00053873969 -0.053031467 -10.020424 0 1652800 -10.020424 -10.020424 0.038069403 0.081266012 0.022205554 0.010736643 -10.020424 0 1652900 -10.020424 -10.020424 -0.0094465145 -0.013094357 -0.0050208659 -0.010224321 -10.020424 0 1653000 -10.020424 -10.020424 0.012331777 0.035648059 0.026839211 -0.025491938 -10.020424 0 1653100 -10.020424 -10.020424 1.6134864e-05 5.9002552e-06 0.00054905413 -0.00050654979 -10.020424 0 1653127 -10.020424 -10.020424 -3.6644196e-06 5.02444e-05 -8.452074e-06 -5.2785585e-05 -10.020424 0 Loop time of 5.04457 on 1 procs for 647 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 = -10.0202694391 -10.0204244543 -10.0204244543 Force two-norm initial, final = 0.0526802 2.94089e-07 Force max component initial, final = 0.0457193 1.38235e-07 Final line search alpha, max atom move = 1 1.38235e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8847 | 4.8847 | 4.8847 | 0.0 | 96.83 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 0.23 Comm | 0.036384 | 0.036384 | 0.036384 | 0.0 | 0.72 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.111 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653127 -10.017691 -10.017691 5.2660221 -3.7631277 5.5780091 13.983185 -10.017691 0 1653200 -10.017793 -10.017793 -0.042318913 -0.074960528 -0.040273477 -0.011722735 -10.017793 0 1653300 -10.017794 -10.017794 -0.07773559 -0.058205735 0.083422661 -0.2584237 -10.017794 0 1653400 -10.017794 -10.017794 -0.034136623 0.025305736 -0.025733842 -0.10198176 -10.017794 0 1653500 -10.017794 -10.017794 0.057743538 0.060719915 0.05985191 0.052658789 -10.017794 0 1653600 -10.017794 -10.017794 0.001261766 -0.00065239513 -0.00044316489 0.0048808582 -10.017794 0 1653700 -10.017794 -10.017794 -0.0021312981 -0.0042663252 -0.0036213514 0.0014937825 -10.017794 0 1653800 -10.017794 -10.017794 -0.0012410302 -0.00067456511 -0.0008325667 -0.0022159588 -10.017794 0 1653900 -10.017794 -10.017794 -0.00054040212 -0.00064462121 -0.00046794042 -0.00050864471 -10.017794 0 1654000 -10.017794 -10.017794 -7.4612659e-05 -5.1378034e-05 -0.00018935304 1.6893095e-05 -10.017794 0 1654100 -10.017794 -10.017794 -9.1855316e-09 -1.1964625e-08 -3.4456175e-09 -1.2146353e-08 -10.017794 0 1654192 -10.017794 -10.017794 -1.4297154e-10 1.3585016e-10 -3.9407548e-10 -1.7068929e-10 -10.017794 0 Loop time of 8.1817 on 1 procs for 1065 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 = -10.0176908706 -10.017794024 -10.017794024 Force two-norm initial, final = 0.0415226 1.62824e-12 Force max component initial, final = 0.0366291 1.03244e-12 Final line search alpha, max atom move = 0.5 5.16218e-13 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.937 | 7.937 | 7.937 | 0.0 | 97.01 Neigh | 0.0034645 | 0.0034645 | 0.0034645 | 0.0 | 0.04 Comm | 0.058563 | 0.058563 | 0.058563 | 0.0 | 0.72 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.1811 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654192 -10.015876 -10.015876 3.8373723 -2.4455648 3.8119921 10.14569 -10.015876 0 1654200 -10.015913 -10.015913 -0.33462746 -0.23773168 -0.66797955 -0.098171136 -10.015913 0 1654300 -10.015928 -10.015928 0.030041905 0.077141422 0.021842169 -0.0088578746 -10.015928 0 1654400 -10.015928 -10.015928 0.1031072 -0.063376004 0.20254662 0.17015099 -10.015928 0 1654500 -10.015929 -10.015929 0.025987799 0.0015960816 0.026887477 0.049479838 -10.015929 0 1654600 -10.015929 -10.015929 0.0086275115 -0.0056903584 -0.012087918 0.043660811 -10.015929 0 1654700 -10.015929 -10.015929 0.013564017 0.012798274 0.0033702199 0.024523557 -10.015929 0 1654800 -10.015929 -10.015929 0.0031004195 0.0035717392 0.0032354912 0.0024940281 -10.015929 0 1654900 -10.015929 -10.015929 0.0066588555 0.0063454561 0.0070653884 0.006565722 -10.015929 0 1655000 -10.015929 -10.015929 -0.00037820722 -0.00042389466 -0.0006771297 -3.3597296e-05 -10.015929 0 1655100 -10.015929 -10.015929 -0.00011106848 -0.0002127418 8.3670341e-06 -0.00012883067 -10.015929 0 1655200 -10.015929 -10.015929 -2.8389841e-05 1.5795753e-06 -2.7715767e-05 -5.9033332e-05 -10.015929 0 1655283 -10.015929 -10.015929 -7.0328633e-07 -5.5510798e-07 -5.8720562e-07 -9.675454e-07 -10.015929 0 Loop time of 8.41083 on 1 procs for 1091 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 = -10.0158763228 -10.0159285921 -10.0159285921 Force two-norm initial, final = 0.0297191 4.26514e-09 Force max component initial, final = 0.0265816 2.53491e-09 Final line search alpha, max atom move = 0.5 1.26746e-09 Iterations, force evaluations = 1091 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1546 | 8.1546 | 8.1546 | 0.0 | 96.95 Neigh | 0.006741 | 0.006741 | 0.006741 | 0.0 | 0.08 Comm | 0.060531 | 0.060531 | 0.060531 | 0.0 | 0.72 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.02 Other | | 0.1872 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 1655283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655283 -10.014897 -10.014897 1.9840212 -1.5304568 2.0039533 5.4785672 -10.014897 0 1655300 -10.01491 -10.01491 0.044353088 1.3931126 -0.34312744 -0.91692593 -10.01491 0 1655400 -10.014912 -10.014912 0.15739978 0.24419718 0.26581218 -0.037810026 -10.014912 0 1655500 -10.014912 -10.014912 0.007254367 0.013384227 0.0090174405 -0.00063856676 -10.014912 0 1655600 -10.014912 -10.014912 0.0013513956 0.0031937551 0.00082933675 3.1094885e-05 -10.014912 0 1655700 -10.014912 -10.014912 -0.0020018539 -0.0040901531 -0.0019868158 7.1407167e-05 -10.014912 0 1655800 -10.014912 -10.014912 -3.8855979e-06 -0.00016383411 0.00010500404 4.7173281e-05 -10.014912 0 1655900 -10.014912 -10.014912 -5.3006448e-05 1.2520108e-05 -0.00011799144 -5.3548008e-05 -10.014912 0 1656000 -10.014912 -10.014912 2.3644e-05 0.00010726045 -2.5092826e-05 -1.1235623e-05 -10.014912 0 1656100 -10.014912 -10.014912 3.6896885e-05 -7.91073e-05 -1.1129475e-06 0.0001909109 -10.014912 0 1656200 -10.014912 -10.014912 2.9243498e-05 2.7926492e-05 7.7450784e-05 -1.7646783e-05 -10.014912 0 1656300 -10.014912 -10.014912 4.8508201e-05 2.7866177e-05 3.0954271e-05 8.6704155e-05 -10.014912 0 1656314 -10.014912 -10.014912 1.101308e-05 7.2642938e-06 2.9398665e-05 -3.6237198e-06 -10.014912 0 Loop time of 8.04532 on 1 procs for 1031 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0148967962 -10.0149123108 -10.0149123108 Force two-norm initial, final = 0.0161316 1.0353e-07 Force max component initial, final = 0.0143557 7.70391e-08 Final line search alpha, max atom move = 1 7.70391e-08 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8039 | 7.8039 | 7.8039 | 0.0 | 97.00 Neigh | 0.004375 | 0.004375 | 0.004375 | 0.0 | 0.05 Comm | 0.057166 | 0.057166 | 0.057166 | 0.0 | 0.71 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.02 Other | | 0.1783 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 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 : 1656314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656314 -10.014782 -10.014782 0.21149719 -0.29834079 0.24053588 0.69229647 -10.014782 0 1656400 -10.014783 -10.014783 -0.00083145463 -0.014045674 -0.0014409642 0.012992275 -10.014783 0 1656500 -10.014783 -10.014783 0.0016400117 5.0481842e-05 0.0028249077 0.0020446457 -10.014783 0 1656600 -10.014783 -10.014783 0.00075060925 0.0017227952 0.00017336872 0.00035566383 -10.014783 0 1656700 -10.014783 -10.014783 -0.00027328405 -0.00016655474 -0.00024614717 -0.00040715024 -10.014783 0 1656800 -10.014783 -10.014783 -0.00033658724 7.7419294e-05 7.4893816e-05 -0.0011620748 -10.014783 0 1656900 -10.014783 -10.014783 -5.1577851e-06 4.7757622e-06 3.3553516e-05 -5.3802633e-05 -10.014783 0 1657000 -10.014783 -10.014783 1.8271737e-05 3.0186974e-05 5.8279834e-05 -3.3651595e-05 -10.014783 0 1657020 -10.014783 -10.014783 -4.9616682e-09 -7.6118638e-08 5.0262572e-08 1.0971062e-08 -10.014783 0 Loop time of 5.4318 on 1 procs for 706 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 = -10.0147824296 -10.0147827089 -10.0147827089 Force two-norm initial, final = 0.00212002 1.24777e-08 Force max component initial, final = 0.00181418 2.12248e-09 Final line search alpha, max atom move = 0.5 1.06124e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2721 | 5.2721 | 5.2721 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.1202 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 1657020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657020 -10.015537 -10.015537 -1.4668206 1.0245439 -1.4482975 -3.9767081 -10.015537 0 1657100 -10.015545 -10.015545 0.015012606 -0.00084966056 0.011509947 0.034377531 -10.015545 0 1657200 -10.015545 -10.015545 -0.0026312609 0.0032185266 0.0010881324 -0.012200442 -10.015545 0 1657300 -10.015545 -10.015545 -0.0043671166 -0.0043339043 -0.00088738385 -0.0078800617 -10.015545 0 1657400 -10.015545 -10.015545 0.0036300603 0.019623777 -0.012675475 0.0039418794 -10.015545 0 1657500 -10.015545 -10.015545 0.00012047359 -0.00034400554 0.00029628965 0.00040913665 -10.015545 0 1657600 -10.015545 -10.015545 2.9663104e-05 0.00011708842 6.5618788e-05 -9.37179e-05 -10.015545 0 1657700 -10.015545 -10.015545 1.189562e-06 2.8184238e-07 -4.514318e-06 7.8011617e-06 -10.015545 0 1657800 -10.015545 -10.015545 4.0173138e-08 1.5957366e-07 -1.8744472e-09 -3.7179803e-08 -10.015545 0 1657804 -10.015545 -10.015545 -3.1764473e-08 -3.1455951e-08 -2.430695e-08 -3.9530518e-08 -10.015545 0 Loop time of 6.1019 on 1 procs for 784 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.015537047 -10.0155452374 -10.0155452374 Force two-norm initial, final = 0.0116401 1.50523e-10 Force max component initial, final = 0.0104211 1.03592e-10 Final line search alpha, max atom move = 1 1.03592e-10 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9195 | 5.9195 | 5.9195 | 0.0 | 97.01 Neigh | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.04 Comm | 0.045046 | 0.045046 | 0.045046 | 0.0 | 0.74 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.02 Other | | 0.1338 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 1657804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657804 -10.017143 -10.017143 -3.0516025 2.2366276 -3.071132 -8.3203032 -10.017143 0 1657900 -10.01718 -10.01718 -0.01520841 -0.069947708 -0.044146366 0.068468843 -10.01718 0 1658000 -10.01718 -10.01718 -0.046722307 -0.03970199 -0.067666588 -0.032798343 -10.01718 0 1658100 -10.01718 -10.01718 -0.060158255 -0.014943751 -0.068502534 -0.09702848 -10.01718 0 1658200 -10.01718 -10.01718 0.0031464179 0.0036491305 0.0046241063 0.0011660169 -10.01718 0 1658300 -10.01718 -10.01718 -3.0378873e-05 6.236056e-05 -4.170229e-05 -0.00011179489 -10.01718 0 1658400 -10.01718 -10.01718 -5.3695811e-06 -6.0978198e-06 -5.6781966e-06 -4.3327269e-06 -10.01718 0 1658500 -10.01718 -10.01718 4.9032069e-10 -1.6331301e-08 -1.8551643e-08 3.6353906e-08 -10.01718 0 1658585 -10.01718 -10.01718 8.5880661e-10 1.5729895e-09 1.2446754e-09 -2.4124506e-10 -10.01718 0 Loop time of 6.07413 on 1 procs for 781 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017143088 -10.0171803184 -10.0171803184 Force two-norm initial, final = 0.0244613 6.90623e-12 Force max component initial, final = 0.0218026 4.12126e-12 Final line search alpha, max atom move = 1 4.12126e-12 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.888 | 5.888 | 5.888 | 0.0 | 96.94 Neigh | 0.0085278 | 0.0085278 | 0.0085278 | 0.0 | 0.14 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.71 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.1331 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 1658585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658585 -10.019534 -10.019534 -4.6786761 3.1263637 -4.7433104 -12.419082 -10.019534 0 1658600 -10.019605 -10.019605 -2.295243 -4.8364732 0.053594129 -2.1028498 -10.019605 0 1658700 -10.019616 -10.019616 0.068446709 -0.01468738 0.091475163 0.12855234 -10.019616 0 1658800 -10.019617 -10.019617 0.021869796 0.055874178 0.015260483 -0.0055252719 -10.019617 0 1658900 -10.019617 -10.019617 0.009147604 0.0086120884 -0.0012832392 0.020113963 -10.019617 0 1659000 -10.019617 -10.019617 -0.0020562921 -0.005642056 0.0064359061 -0.0069627264 -10.019617 0 1659100 -10.019617 -10.019617 0.0063657948 0.0044687039 0.0096527197 0.0049759607 -10.019617 0 1659200 -10.019617 -10.019617 -0.00087132135 -0.00097138948 -0.0025146061 0.00087203149 -10.019617 0 1659300 -10.019617 -10.019617 -2.8351376e-06 0.00023541106 -0.00023798682 -5.9296561e-06 -10.019617 0 1659309 -10.019617 -10.019617 -6.4763135e-08 -3.2475272e-06 -9.6384433e-08 3.1496223e-06 -10.019617 0 Loop time of 5.6284 on 1 procs for 724 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0195338016 -10.0196168593 -10.0196168593 Force two-norm initial, final = 0.036505 2.41462e-07 Force max component initial, final = 0.0325394 3.93598e-08 Final line search alpha, max atom move = 0.5 1.96799e-08 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4519 | 5.4519 | 5.4519 | 0.0 | 96.86 Neigh | 0.012129 | 0.012129 | 0.012129 | 0.0 | 0.22 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 0.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.02 Other | | 0.1229 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 1659309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659309 -10.02258 -10.02258 -5.8388964 4.3391189 -6.3373281 -15.51848 -10.02258 0 1659400 -10.022704 -10.022704 0.088149894 -0.34636812 0.65167923 -0.04086143 -10.022704 0 1659500 -10.02271 -10.02271 -0.078805174 0.3046608 -0.42075232 -0.120324 -10.02271 0 1659600 -10.022712 -10.022712 0.2475905 0.28016748 0.053335494 0.40926851 -10.022712 0 1659700 -10.022714 -10.022714 -0.09037674 -0.23247006 -0.058883436 0.020223281 -10.022714 0 1659800 -10.022714 -10.022714 -0.017507509 -0.017733532 -0.040611389 0.0058223955 -10.022714 0 1659900 -10.022714 -10.022714 -0.008517853 -0.0081691347 0.0058609621 -0.023245386 -10.022714 0 1660000 -10.022714 -10.022714 0.0022022071 0.0048292634 0.0020685695 -0.00029121156 -10.022714 0 1660100 -10.022714 -10.022714 -0.0016298411 0.00025585419 -0.0055135549 0.00036817725 -10.022714 0 1660200 -10.022714 -10.022714 -0.0008526684 0.00072841507 -0.0024153062 -0.0008711141 -10.022714 0 1660300 -10.022714 -10.022714 -0.0002709467 -1.3235458e-05 -0.00039936172 -0.00040024293 -10.022714 0 1660372 -10.022714 -10.022714 2.2858392e-05 2.4114548e-05 1.6938014e-05 2.7522614e-05 -10.022714 0 Loop time of 8.25087 on 1 procs for 1063 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0225804132 -10.0227139476 -10.0227139476 Force two-norm initial, final = 0.0462637 6.92033e-07 Force max component initial, final = 0.0406533 1.74045e-07 Final line search alpha, max atom move = 0.5 8.70223e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9974 | 7.9974 | 7.9974 | 0.0 | 96.93 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.13 Comm | 0.059964 | 0.059964 | 0.059964 | 0.0 | 0.73 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.02 Other | | 0.181 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 1660372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660372 -10.026044 -10.026044 -6.4049695 5.7335225 -7.7962571 -17.152174 -10.026044 0 1660400 -10.026195 -10.026195 0.31195816 0.27903388 0.35169044 0.30515018 -10.026195 0 1660500 -10.026211 -10.026211 0.078675318 0.097311843 0.075927478 0.062786635 -10.026211 0 1660600 -10.026211 -10.026211 0.025524066 0.032175464 0.037156287 0.0072404479 -10.026211 0 1660700 -10.026211 -10.026211 0.054982658 0.051543831 0.091633359 0.021770786 -10.026211 0 1660800 -10.026211 -10.026211 -0.0019717007 -0.0037499209 1.5463298e-05 -0.0021806445 -10.026211 0 1660900 -10.026211 -10.026211 0.00011483501 -0.00034144199 0.00021334869 0.00047259834 -10.026211 0 1661000 -10.026211 -10.026211 6.5298457e-06 2.3457202e-05 -1.029951e-05 6.4318457e-06 -10.026211 0 1661078 -10.026211 -10.026211 -3.140682e-09 -1.6990766e-08 -6.2635118e-09 1.3832232e-08 -10.026211 0 Loop time of 5.37658 on 1 procs for 706 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 = -10.0260436695 -10.0262113394 -10.0262113394 Force two-norm initial, final = 0.0525804 5.31643e-09 Force max component initial, final = 0.0449233 1.38029e-09 Final line search alpha, max atom move = 0.5 6.90146e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2 | 5.2 | 5.2 | 0.0 | 96.72 Neigh | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.34 Comm | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.118 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661078 -10.029497 -10.029497 -6.2668083 7.1128613 -9.1186925 -16.794594 -10.029497 0 1661100 -10.029642 -10.029642 1.9137259 3.6232201 1.7882037 0.32975395 -10.029642 0 1661200 -10.029662 -10.029662 -0.1418757 0.0041316907 -0.33207351 -0.097685264 -10.029662 0 1661300 -10.029662 -10.029662 0.0031869006 0.001726561 0.066632921 -0.058798781 -10.029662 0 1661400 -10.029662 -10.029662 -0.0192962 -0.077137846 0.0322105 -0.012961255 -10.029662 0 1661500 -10.029662 -10.029662 -0.0034836967 -0.0068886142 -0.00054169638 -0.0030207795 -10.029662 0 1661600 -10.029662 -10.029662 9.9348444e-05 -0.00019317166 0.0017752171 -0.0012840001 -10.029662 0 1661700 -10.029662 -10.029662 0.0010093273 0.0013118282 0.00084214902 0.00087400458 -10.029662 0 1661784 -10.029662 -10.029662 -2.2427174e-06 8.4686082e-06 -3.4047365e-07 -1.4856287e-05 -10.029662 0 Loop time of 5.51577 on 1 procs for 706 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 = -10.0294967992 -10.0296617789 -10.0296617789 Force two-norm initial, final = 0.0543355 7.61866e-07 Force max component initial, final = 0.0439767 1.61947e-07 Final line search alpha, max atom move = 0.5 8.09734e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3346 | 5.3346 | 5.3346 | 0.0 | 96.72 Neigh | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.33 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 0.73 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.122 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 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 : 1661784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661784 -10.032282 -10.032282 -5.1067153 8.4043101 -10.103254 -13.621202 -10.032282 0 1661800 -10.032374 -10.032374 -3.6700578 -4.3437446 -4.1808262 -2.4856026 -10.032374 0 1661900 -10.03239 -10.03239 -0.094390166 -0.069074611 0.01947153 -0.23356742 -10.03239 0 1662000 -10.03239 -10.03239 0.035664957 0.063631799 0.015971865 0.027391205 -10.03239 0 1662100 -10.03239 -10.03239 -0.0047938889 0.02362583 -0.069588199 0.031580703 -10.03239 0 1662200 -10.03239 -10.03239 -0.0022026716 -0.0014104079 -0.001753249 -0.0034443579 -10.03239 0 1662300 -10.03239 -10.03239 -0.00033004728 -0.00064147488 0.00023659709 -0.00058526404 -10.03239 0 1662400 -10.03239 -10.03239 -1.7098611e-05 -1.281319e-05 -2.1566613e-05 -1.6916029e-05 -10.03239 0 1662495 -10.03239 -10.03239 -2.9332883e-08 1.4017106e-07 3.2009738e-06 -3.4291435e-06 -10.03239 0 Loop time of 5.52793 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0322824177 -10.0323900084 -10.0323900084 Force two-norm initial, final = 0.0501987 1.6136e-08 Force max component initial, final = 0.0356592 8.97769e-09 Final line search alpha, max atom move = 0.5 4.48884e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3564 | 5.3564 | 5.3564 | 0.0 | 96.90 Neigh | 0.0094988 | 0.0094988 | 0.0094988 | 0.0 | 0.17 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 0.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.02 Other | | 0.1207 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 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 : 1662495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662495 -10.033488 -10.033488 -2.073215 9.7942148 -10.424362 -5.5894981 -10.033488 0 1662500 -10.033499 -10.033499 -0.95379964 3.1489465 -7.3953584 1.3850129 -10.033499 0 1662600 -10.033512 -10.033512 0.089108566 0.1654287 0.048769283 0.053127711 -10.033512 0 1662700 -10.033512 -10.033512 -0.061650757 -0.1083757 -0.02884937 -0.047727198 -10.033512 0 1662800 -10.033512 -10.033512 0.010218665 0.024212868 -0.0064283726 0.0128715 -10.033512 0 1662900 -10.033512 -10.033512 0.00012761535 0.00058017801 0.0062767604 -0.0064740923 -10.033512 0 1663000 -10.033512 -10.033512 0.00032302491 0.0022859117 -0.003192598 0.001875761 -10.033512 0 1663100 -10.033512 -10.033512 -0.00013268027 -0.00091793917 0.0012839039 -0.00076400557 -10.033512 0 1663200 -10.033512 -10.033512 -6.6438321e-06 -9.3307944e-06 -2.1854699e-06 -8.4152321e-06 -10.033512 0 1663204 -10.033512 -10.033512 8.6402711e-07 3.9713062e-05 4.003552e-05 -7.7156501e-05 -10.033512 0 Loop time of 5.52068 on 1 procs for 709 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0334880316 -10.0335124729 -10.0335124729 Force two-norm initial, final = 0.0403392 5.42899e-07 Force max component initial, final = 0.0272854 2.01959e-07 Final line search alpha, max atom move = 0.5 1.0098e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3535 | 5.3535 | 5.3535 | 0.0 | 96.97 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.07 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 0.72 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.1224 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663204 -10.032179 -10.032179 2.5445937 10.789462 -9.8138613 6.6581805 -10.032179 0 1663300 -10.032209 -10.032209 0.049210749 0.041281027 -0.14829135 0.25464258 -10.032209 0 1663400 -10.032209 -10.032209 0.007623524 0.013978248 0.026770936 -0.017878611 -10.032209 0 1663500 -10.032209 -10.032209 -0.0085531719 -0.010537128 -0.012947055 -0.002175333 -10.032209 0 1663600 -10.032209 -10.032209 -0.013861048 -0.025994422 -0.0033228814 -0.01226584 -10.032209 0 1663700 -10.032209 -10.032209 0.0020496671 0.00065184671 0.0035484661 0.0019486884 -10.032209 0 1663800 -10.032209 -10.032209 -0.0026191993 -0.0045371064 -0.0013315007 -0.0019889907 -10.032209 0 1663900 -10.032209 -10.032209 9.1642274e-05 9.5500109e-05 0.00017109012 8.3365963e-06 -10.032209 0 1664000 -10.032209 -10.032209 -0.00032969077 -0.00070409961 -8.8050871e-05 -0.00019692184 -10.032209 0 1664100 -10.032209 -10.032209 -8.3713316e-05 -6.4215191e-05 -9.6774253e-05 -9.0150503e-05 -10.032209 0 1664200 -10.032209 -10.032209 -1.0380785e-05 3.2791381e-05 -5.0546616e-05 -1.3387121e-05 -10.032209 0 1664259 -10.032209 -10.032209 -1.7190893e-06 1.5788243e-07 -3.4626287e-06 -1.8525216e-06 -10.032209 0 Loop time of 8.15688 on 1 procs for 1055 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0321787211 -10.032209132 -10.032209132 Force two-norm initial, final = 0.0421576 1.48342e-08 Force max component initial, final = 0.0282391 9.06577e-09 Final line search alpha, max atom move = 0.5 4.53288e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9116 | 7.9116 | 7.9116 | 0.0 | 96.99 Neigh | 0.0063515 | 0.0063515 | 0.0063515 | 0.0 | 0.08 Comm | 0.058048 | 0.058048 | 0.058048 | 0.0 | 0.71 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.01 Other | | 0.1794 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48593 ave 48593 max 48593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48593 Ave neighs/atom = 418.905 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 : 1664259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664259 -10.027899 -10.027899 8.2119089 10.760181 -8.3084547 22.184 -10.027899 0 1664300 -10.028137 -10.028137 -1.0066259 -1.2737521 -0.96396633 -0.78215917 -10.028137 0 1664400 -10.028148 -10.028148 0.1757349 0.093978438 0.70753125 -0.27430498 -10.028148 0 1664500 -10.028149 -10.028149 0.079248689 0.24088463 -0.12091248 0.11777392 -10.028149 0 1664600 -10.028149 -10.028149 0.095804896 -0.010195277 0.12584653 0.17176343 -10.028149 0 1664700 -10.028149 -10.028149 0.0049044208 0.00029172375 0.0016732746 0.012748264 -10.028149 0 1664800 -10.028149 -10.028149 -0.0034024828 -0.0055204459 -0.0066844442 0.0019974417 -10.028149 0 1664900 -10.028149 -10.028149 -0.0001737482 -0.000124052 -7.778777e-05 -0.00031940482 -10.028149 0 1665000 -10.028149 -10.028149 -0.00015114039 -0.00040922985 -0.00030298364 0.00025879231 -10.028149 0 1665100 -10.028149 -10.028149 2.6301493e-06 1.7638678e-06 1.4014542e-06 4.7251259e-06 -10.028149 0 1665139 -10.028149 -10.028149 1.6179995e-06 1.0067842e-05 -6.4692481e-08 -5.1491513e-06 -10.028149 0 Loop time of 6.93998 on 1 procs for 880 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 = -10.0278991006 -10.0281494868 -10.0281494868 Force two-norm initial, final = 0.0693854 3.02925e-08 Force max component initial, final = 0.0580664 2.63557e-08 Final line search alpha, max atom move = 1 2.63557e-08 Iterations, force evaluations = 880 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7178 | 6.7178 | 6.7178 | 0.0 | 96.80 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.24 Comm | 0.050313 | 0.050313 | 0.050313 | 0.0 | 0.72 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.02 Other | | 0.1539 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 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 : 1665139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665139 -10.021084 -10.021084 13.33601 9.410283 -6.301905 36.899652 -10.021084 0 1665200 -10.021709 -10.021709 1.1949395 -1.7915459 0.4673086 4.9090557 -10.021709 0 1665300 -10.021724 -10.021724 0.45464633 1.4831003 0.44168828 -0.56084962 -10.021724 0 1665400 -10.021727 -10.021727 -0.11412785 -0.13482082 0.12410104 -0.33166377 -10.021727 0 1665500 -10.021728 -10.021728 -0.096671004 -0.21090261 0.23742562 -0.31653603 -10.021728 0 1665600 -10.021728 -10.021728 -0.037638297 -0.034569082 -0.050722226 -0.027623581 -10.021728 0 1665700 -10.021728 -10.021728 0.0041432796 -0.0049671696 -0.001498607 0.018895615 -10.021728 0 1665800 -10.021728 -10.021728 0.02429992 0.01699577 0.02748763 0.028416361 -10.021728 0 1665900 -10.021728 -10.021728 1.2598024e-05 -0.0026771279 0.0021276373 0.00058728468 -10.021728 0 1666000 -10.021728 -10.021728 -0.00043293323 -0.0034638613 0.002972516 -0.00080745435 -10.021728 0 1666100 -10.021728 -10.021728 0.00049456647 -0.00042371962 0.0012210485 0.00068637055 -10.021728 0 1666200 -10.021728 -10.021728 0.0028288509 0.0036721032 0.0035674752 0.0012469744 -10.021728 0 1666248 -10.021728 -10.021728 0.00010399348 8.0757979e-05 7.8809581e-05 0.00015241287 -10.021728 0 Loop time of 8.57828 on 1 procs for 1109 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 = -10.0210844856 -10.0217282006 -10.0217282006 Force two-norm initial, final = 0.103431 5.7295e-07 Force max component initial, final = 0.0966098 3.98996e-07 Final line search alpha, max atom move = 1 3.98996e-07 Iterations, force evaluations = 1109 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2985 | 8.2985 | 8.2985 | 0.0 | 96.74 Neigh | 0.028042 | 0.028042 | 0.028042 | 0.0 | 0.33 Comm | 0.062229 | 0.062229 | 0.062229 | 0.0 | 0.73 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.02 Other | | 0.1879 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1666248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666248 -10.012817 -10.012817 16.846375 7.2675729 -4.2644738 47.536025 -10.012817 0 1666300 -10.013785 -10.013785 -0.23485118 -0.033288201 -0.25160406 -0.41966129 -10.013785 0 1666400 -10.013831 -10.013831 0.0094519989 0.10189811 0.053100832 -0.12664294 -10.013831 0 1666500 -10.013832 -10.013832 0.0072170568 0.046268833 -0.010077667 -0.014539995 -10.013832 0 1666600 -10.013832 -10.013832 -0.032510553 -0.016155805 -0.046611351 -0.034764503 -10.013832 0 1666700 -10.013832 -10.013832 0.013465519 0.016378604 0.012643732 0.011374221 -10.013832 0 1666800 -10.013832 -10.013832 0.00026596451 0.0018273598 0.0017924748 -0.0028219411 -10.013832 0 1666900 -10.013832 -10.013832 -0.0068370012 -0.0049818803 -0.0040630323 -0.011466091 -10.013832 0 1667000 -10.013832 -10.013832 0.0002014816 0.00015361324 0.00061624813 -0.00016541657 -10.013832 0 1667100 -10.013832 -10.013832 -0.00023186762 3.4149979e-05 -0.00019769493 -0.00053205789 -10.013832 0 1667200 -10.013832 -10.013832 -2.2507773e-06 -3.9753561e-06 -4.8278466e-06 2.0508709e-06 -10.013832 0 1667300 -10.013832 -10.013832 1.8522384e-06 2.6823674e-06 -8.2701052e-07 3.7013584e-06 -10.013832 0 1667309 -10.013832 -10.013832 -7.7353866e-09 -1.5592487e-08 1.113824e-08 -1.8751912e-08 -10.013832 0 Loop time of 8.28776 on 1 procs for 1061 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 = -10.0128169771 -10.013831679 -10.013831679 Force two-norm initial, final = 0.129548 7.2659e-10 Force max component initial, final = 0.12451 1.33447e-10 Final line search alpha, max atom move = 0.5 6.67237e-11 Iterations, force evaluations = 1061 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0122 | 8.0122 | 8.0122 | 0.0 | 96.68 Neigh | 0.031819 | 0.031819 | 0.031819 | 0.0 | 0.38 Comm | 0.060387 | 0.060387 | 0.060387 | 0.0 | 0.73 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.02 Other | | 0.1817 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 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 : 1667309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667309 -10.004205 -10.004205 18.364787 4.7161069 -2.617741 52.995995 -10.004205 0 1667400 -10.005386 -10.005386 -0.1948215 0.79188479 -0.59507128 -0.781278 -10.005386 0 1667500 -10.005411 -10.005411 0.014986745 -0.49246452 0.84442478 -0.30700002 -10.005411 0 1667600 -10.005412 -10.005412 0.014956306 0.039365259 0.0058198483 -0.00031619005 -10.005412 0 1667700 -10.005412 -10.005412 -0.00045045578 -0.0026907867 0.0024685787 -0.0011291593 -10.005412 0 1667800 -10.005412 -10.005412 -6.2627416e-05 -0.00021708306 -0.00020125 0.00023045081 -10.005412 0 1667900 -10.005412 -10.005412 -2.8234699e-06 1.2384138e-05 7.6982751e-06 -2.8552823e-05 -10.005412 0 1668000 -10.005412 -10.005412 -1.4787889e-06 -8.8669863e-06 5.212137e-06 -7.8151745e-07 -10.005412 0 1668030 -10.005412 -10.005412 -1.0405942e-08 1.3082441e-07 -4.4615157e-07 2.8410933e-07 -10.005412 0 Loop time of 5.63535 on 1 procs for 721 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0042049851 -10.0054115669 -10.0054115669 Force two-norm initial, final = 0.142982 2.80015e-09 Force max component initial, final = 0.138886 1.16993e-09 Final line search alpha, max atom move = 0.5 5.84964e-10 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4082 | 5.4082 | 5.4082 | 0.0 | 95.97 Neigh | 0.059363 | 0.059363 | 0.059363 | 0.0 | 1.05 Comm | 0.043999 | 0.043999 | 0.043999 | 0.0 | 0.78 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Other | | 0.1227 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668030 -9.9959603 -9.9959603 18.143319 2.2774131 -1.4798662 53.63241 -9.9959603 0 1668100 -9.9971319 -9.9971319 0.59617838 0.52624479 0.51438593 0.74790441 -9.9971319 0 1668200 -9.9971648 -9.9971648 0.12181702 0.2094253 0.045517676 0.11050807 -9.9971648 0 1668300 -9.9971649 -9.9971649 0.068714484 0.1256833 0.082359016 -0.0018988601 -9.9971649 0 1668400 -9.997165 -9.997165 0.00036954484 0.0066738428 -0.0091272462 0.0035620379 -9.997165 0 1668500 -9.997165 -9.997165 -0.008564362 -0.0063439905 -0.015640842 -0.0037082535 -9.997165 0 1668600 -9.997165 -9.997165 0.001914071 0.0025746603 0.0025268901 0.0006406626 -9.997165 0 1668700 -9.997165 -9.997165 -5.6895376e-05 -0.00011911446 -4.2743675e-05 -8.827996e-06 -9.997165 0 1668736 -9.997165 -9.997165 3.5100812e-08 4.4211487e-07 -8.7008054e-07 5.332681e-07 -9.997165 0 Loop time of 5.4439 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99596026667 -9.99716502146 -9.99716502146 Force two-norm initial, final = 0.144148 9.42979e-08 Force max component initial, final = 0.14064 1.99559e-08 Final line search alpha, max atom move = 0.5 9.97795e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2559 | 5.2559 | 5.2559 | 0.0 | 96.55 Neigh | 0.02748 | 0.02748 | 0.02748 | 0.0 | 0.50 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 0.74 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1193 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48473 ave 48473 max 48473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48473 Ave neighs/atom = 417.871 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 : 1668736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668736 -9.9884433 -9.9884433 16.962757 0.45698944 -0.70704843 51.138331 -9.9884433 0 1668800 -9.989497 -9.989497 0.6739922 1.0323599 0.40978475 0.5798319 -9.989497 0 1668900 -9.9895207 -9.9895207 -0.058762556 0.47035589 -0.052686567 -0.59395699 -9.9895207 0 1669000 -9.9895214 -9.9895214 0.058990803 0.09606116 0.13053336 -0.049622108 -9.9895214 0 1669100 -9.9895223 -9.9895223 0.043394152 -0.019730233 0.065136649 0.084776039 -9.9895223 0 1669200 -9.9895224 -9.9895224 -0.0012379945 -0.00023920549 -0.0089539029 0.0054791249 -9.9895224 0 1669300 -9.9895224 -9.9895224 0.00039811461 3.7953339e-05 0.00020607528 0.0009503152 -9.9895224 0 1669400 -9.9895224 -9.9895224 9.1064665e-05 0.0001337988 0.00011117014 2.8225053e-05 -9.9895224 0 1669442 -9.9895224 -9.9895224 2.8261604e-09 4.012895e-07 -6.6754158e-07 2.7473056e-07 -9.9895224 0 Loop time of 5.50034 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98844326999 -9.98952240401 -9.98952240401 Force two-norm initial, final = 0.137271 8.22809e-08 Force max component initial, final = 0.134184 1.90214e-08 Final line search alpha, max atom move = 0.5 9.51069e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3045 | 5.3045 | 5.3045 | 0.0 | 96.44 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 0.58 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.78 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.1198 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 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 : 1669442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669442 -9.9818113 -9.9818113 15.18166 -0.88759254 -0.27042343 46.702997 -9.9818113 0 1669500 -9.982675 -9.982675 -0.4144971 -0.27184676 -0.51839731 -0.45324724 -9.982675 0 1669600 -9.9827058 -9.9827058 -0.080450464 -0.26187442 -0.046045621 0.066568645 -9.9827058 0 1669700 -9.9827062 -9.9827062 -0.086566562 -0.13554246 -0.19401681 0.069859585 -9.9827062 0 1669800 -9.9827066 -9.9827066 -0.0042545616 -0.011703233 0.00062108497 -0.0016815371 -9.9827066 0 1669900 -9.9827068 -9.9827068 -0.0018153839 -0.0019676351 0.050275043 -0.05375356 -9.9827068 0 1670000 -9.9827068 -9.9827068 -3.1748321e-05 0.0068805736 -3.293316e-05 -0.0069428854 -9.9827068 0 1670100 -9.9827068 -9.9827068 0.00017659034 0.00068620496 0.0052890517 -0.0054454856 -9.9827068 0 1670200 -9.9827068 -9.9827068 0.0015744875 0.0077493538 0.0011677517 -0.0041936429 -9.9827068 0 1670300 -9.9827068 -9.9827068 -0.00073109987 -0.0025539597 -0.00052988681 0.00089054691 -9.9827068 0 1670309 -9.9827068 -9.9827068 -9.0278486e-05 -0.00015332332 0.00018361001 -0.00030112215 -9.9827068 0 Loop time of 6.71626 on 1 procs for 867 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 = -9.9818113447 -9.98270678607 -9.98270678607 Force two-norm initial, final = 0.125359 1.21001e-06 Force max component initial, final = 0.122622 7.906e-07 Final line search alpha, max atom move = 1 7.906e-07 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4932 | 6.4932 | 6.4932 | 0.0 | 96.68 Neigh | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.38 Comm | 0.049128 | 0.049128 | 0.049128 | 0.0 | 0.73 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.02 Other | | 0.1473 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 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 : 1670309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670309 -9.9760906 -9.9760906 13.144281 -1.6186142 -0.053428843 41.104886 -9.9760906 0 1670400 -9.9767814 -9.9767814 -1.262841 -0.66201897 -2.2930238 -0.83348017 -9.9767814 0 1670500 -9.9767885 -9.9767885 0.049325242 -0.12816177 0.0059666777 0.27017081 -9.9767885 0 1670600 -9.9767887 -9.9767887 0.016731527 -0.12227821 0.033794434 0.13867836 -9.9767887 0 1670700 -9.9767888 -9.9767888 -0.0016053667 -0.0025060303 0.0015374943 -0.0038475639 -9.9767888 0 1670800 -9.9767888 -9.9767888 0.0014773298 0.00056555939 0.0019461221 0.0019203078 -9.9767888 0 1670894 -9.9767888 -9.9767888 0.00023346414 0.00058883856 0.00023212737 -0.0001205735 -9.9767888 0 Loop time of 4.62107 on 1 procs for 585 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9760905748 -9.97678876613 -9.97678876613 Force two-norm initial, final = 0.110404 1.73948e-06 Force max component initial, final = 0.107987 1.54787e-06 Final line search alpha, max atom move = 1 1.54787e-06 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4648 | 4.4648 | 4.4648 | 0.0 | 96.62 Neigh | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.42 Comm | 0.033877 | 0.033877 | 0.033877 | 0.0 | 0.73 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.1021 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670894 -9.9712402 -9.9712402 11.280292 -1.8113195 0.16205318 35.490141 -9.9712402 0 1670900 -9.9715853 -9.9715853 -6.9385512 -10.323096 -9.9346379 -0.55791961 -9.9715853 0 1671000 -9.9717608 -9.9717608 -0.2133028 -0.091031542 -0.41995398 -0.12892286 -9.9717608 0 1671100 -9.9717616 -9.9717616 0.028226299 0.013701376 -0.037432874 0.10841039 -9.9717616 0 1671200 -9.9717617 -9.9717617 0.11344484 0.16209902 0.064792795 0.1134427 -9.9717617 0 1671300 -9.9717617 -9.9717617 0.00030279642 0.00031213095 0.0011516288 -0.00055537049 -9.9717617 0 1671400 -9.9717617 -9.9717617 -2.6881029e-06 0.0015152408 -0.00038354133 -0.0011397638 -9.9717617 0 1671500 -9.9717617 -9.9717617 -1.1716209e-05 -2.1429282e-05 -1.4844477e-05 1.125133e-06 -9.9717617 0 1671600 -9.9717617 -9.9717617 -1.485794e-09 -2.8322512e-10 -2.9932601e-09 -1.1808966e-09 -9.9717617 0 Loop time of 5.50528 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97124020236 -9.97176169071 -9.97176169071 Force two-norm initial, final = 0.0953578 7.04722e-10 Force max component initial, final = 0.0932854 1.62352e-10 Final line search alpha, max atom move = 0.5 8.11761e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3249 | 5.3249 | 5.3249 | 0.0 | 96.72 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.33 Comm | 0.039912 | 0.039912 | 0.039912 | 0.0 | 0.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.1215 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1671600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671600 -9.9672251 -9.9672251 9.3045371 -1.8750014 0.12931546 29.659297 -9.9672251 0 1671700 -9.9675858 -9.9675858 -0.41783701 -0.22791749 -0.52979676 -0.49579677 -9.9675858 0 1671800 -9.9675927 -9.9675927 -0.10856483 -0.10150393 -0.10058006 -0.12361051 -9.9675927 0 1671900 -9.9675928 -9.9675928 -0.046240995 0.015290417 -0.028620712 -0.12539269 -9.9675928 0 1672000 -9.9675929 -9.9675929 0.084698457 0.083211857 0.073337295 0.097546218 -9.9675929 0 1672100 -9.9675929 -9.9675929 0.0019219047 0.0054690291 -0.0011714722 0.0014681571 -9.9675929 0 1672200 -9.9675929 -9.9675929 -0.00063389363 0.00028053132 -0.0012500251 -0.00093218712 -9.9675929 0 1672300 -9.9675929 -9.9675929 -0.0018174154 -0.0022406178 -0.0012048381 -0.0020067902 -9.9675929 0 1672305 -9.9675929 -9.9675929 -1.4183223e-05 -6.3083411e-05 -0.00013157636 0.0001521101 -9.9675929 0 Loop time of 5.41403 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96722508557 -9.96759293216 -9.96759293216 Force two-norm initial, final = 0.0797441 6.25096e-07 Force max component initial, final = 0.0779954 4.00007e-07 Final line search alpha, max atom move = 0.5 2.00003e-07 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2383 | 5.2383 | 5.2383 | 0.0 | 96.75 Neigh | 0.016552 | 0.016552 | 0.016552 | 0.0 | 0.31 Comm | 0.039395 | 0.039395 | 0.039395 | 0.0 | 0.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.1188 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1672305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672305 -9.963996 -9.963996 7.4537525 -1.7194476 0.12378295 23.956922 -9.963996 0 1672400 -9.9642383 -9.9642383 -0.031655955 -0.050114358 0.0064071437 -0.05126065 -9.9642383 0 1672500 -9.9642389 -9.9642389 0.0021405844 -0.014770414 -0.06797945 0.089171617 -9.9642389 0 1672600 -9.9642389 -9.9642389 -0.0014748769 -0.0027062048 -0.0005810527 -0.0011373733 -9.9642389 0 1672664 -9.9642389 -9.9642389 -2.2265428e-07 -2.8471029e-06 1.5369295e-06 6.4221053e-07 -9.9642389 0 Loop time of 2.86444 on 1 procs for 359 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96399596242 -9.96423891153 -9.96423891153 Force two-norm initial, final = 0.0644489 1.48888e-07 Force max component initial, final = 0.0630249 2.7718e-08 Final line search alpha, max atom move = 0.5 1.3859e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7691 | 2.7691 | 2.7691 | 0.0 | 96.67 Neigh | 0.011411 | 0.011411 | 0.011411 | 0.0 | 0.40 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.02 Other | | 0.06238 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1672664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672664 -9.9615119 -9.9615119 5.5735313 -1.7326542 0.098704373 18.354544 -9.9615119 0 1672700 -9.9616483 -9.9616483 0.12802354 0.1399368 0.12376785 0.12036598 -9.9616483 0 1672800 -9.9616572 -9.9616572 -0.011936508 -0.016024183 -0.018119509 -0.0016658328 -9.9616572 0 1672900 -9.9616572 -9.9616572 -0.0037248975 0.011356792 0.0094189485 -0.031950433 -9.9616572 0 1673000 -9.9616572 -9.9616572 0.02033295 0.022719178 0.026002629 0.012277044 -9.9616572 0 1673100 -9.9616573 -9.9616573 -0.0030527735 -0.0045044772 -0.0021995026 -0.0024543406 -9.9616573 0 1673200 -9.9616573 -9.9616573 -0.00097626246 -0.00060891602 -0.0009961739 -0.0013236975 -9.9616573 0 1673300 -9.9616573 -9.9616573 -0.0008572919 0.0005089205 -0.0011987311 -0.0018820651 -9.9616573 0 1673400 -9.9616573 -9.9616573 0.0003015623 0.00044384219 0.0001881694 0.00027267532 -9.9616573 0 1673500 -9.9616573 -9.9616573 2.0477777e-05 -0.0001155299 2.2822406e-05 0.00015414082 -9.9616573 0 1673541 -9.9616573 -9.9616573 -3.9806998e-06 1.7387421e-06 -1.5812071e-05 2.1312296e-06 -9.9616573 0 Loop time of 6.8107 on 1 procs for 877 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96151192278 -9.9616572508 -9.9616572508 Force two-norm initial, final = 0.0494742 6.00697e-08 Force max component initial, final = 0.0483023 4.1621e-08 Final line search alpha, max atom move = 0.5 2.08105e-08 Iterations, force evaluations = 877 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5911 | 6.5911 | 6.5911 | 0.0 | 96.78 Neigh | 0.01742 | 0.01742 | 0.01742 | 0.0 | 0.26 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 0.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.02 Other | | 0.1514 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48184 ave 48184 max 48184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48184 Ave neighs/atom = 415.379 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 : 1673541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673541 -9.9597382 -9.9597382 4.1096004 -1.11818 0.2313274 13.215654 -9.9597382 0 1673600 -9.9598106 -9.9598106 -0.35571024 -0.83673358 -1.004261 0.77386384 -9.9598106 0 1673700 -9.9598137 -9.9598137 -0.048134691 -0.14237581 -0.038588373 0.036560113 -9.9598137 0 1673800 -9.9598139 -9.9598139 -0.002747477 0.011325106 -0.013759182 -0.0058083547 -9.9598139 0 1673900 -9.9598139 -9.9598139 -0.04053967 -0.03653462 -0.042195537 -0.042888853 -9.9598139 0 1674000 -9.9598139 -9.9598139 0.00733493 0.00070490039 0.0033142708 0.017985619 -9.9598139 0 1674100 -9.9598139 -9.9598139 -0.0001228854 -0.0005138339 9.260047e-05 5.2577239e-05 -9.9598139 0 1674200 -9.9598139 -9.9598139 -5.7520192e-06 -9.5675678e-06 -2.8152035e-06 -4.8732864e-06 -9.9598139 0 1674247 -9.9598139 -9.9598139 -3.2482641e-09 -3.0001233e-08 1.8642812e-08 1.6136285e-09 -9.9598139 0 Loop time of 5.53614 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95973822722 -9.95981388506 -9.95981388506 Force two-norm initial, final = 0.0355884 6.46021e-09 Force max component initial, final = 0.0347876 1.38835e-09 Final line search alpha, max atom move = 0.5 6.94174e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3607 | 5.3607 | 5.3607 | 0.0 | 96.83 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.23 Comm | 0.040091 | 0.040091 | 0.040091 | 0.0 | 0.72 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.1216 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1674247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674247 -9.9586453 -9.9586453 2.4086591 -0.7787575 0.054333584 7.9504011 -9.9586453 0 1674300 -9.9586731 -9.9586731 -0.092552739 -0.079023548 -0.094933643 -0.10370103 -9.9586731 0 1674400 -9.9586736 -9.9586736 0.058544091 0.064938062 0.092754433 0.017939779 -9.9586736 0 1674500 -9.9586737 -9.9586737 0.028867528 -0.018845286 0.04271581 0.062732059 -9.9586737 0 1674600 -9.9586737 -9.9586737 -0.033226789 -0.017538428 0.1392761 -0.22141804 -9.9586737 0 1674700 -9.9586738 -9.9586738 0.0020836148 0.0018948683 0.0037746713 0.00058130499 -9.9586738 0 1674800 -9.9586738 -9.9586738 -0.0020898416 -0.0079804757 -0.0022347152 0.0039456662 -9.9586738 0 1674900 -9.9586738 -9.9586738 0.00012271872 0.00040536014 0.00068908166 -0.00072628565 -9.9586738 0 1674953 -9.9586738 -9.9586738 3.6773418e-09 3.3308067e-07 -1.1168472e-06 7.9479856e-07 -9.9586738 0 Loop time of 5.55765 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95864529092 -9.95867378008 -9.95867378008 Force two-norm initial, final = 0.0214445 4.16702e-08 Force max component initial, final = 0.0209319 8.89482e-09 Final line search alpha, max atom move = 0.5 4.44741e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3842 | 5.3842 | 5.3842 | 0.0 | 96.88 Neigh | 0.009306 | 0.009306 | 0.009306 | 0.0 | 0.17 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.01 Other | | 0.1233 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1674953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674953 -9.9582232 -9.9582232 0.89692412 -0.28993504 -0.052877066 3.0335845 -9.9582232 0 1675000 -9.9582274 -9.9582274 -0.14666345 0.022974801 -0.12383816 -0.33912698 -9.9582274 0 1675100 -9.9582275 -9.9582275 -0.011002517 -0.011152013 -0.011598652 -0.010256887 -9.9582275 0 1675200 -9.9582275 -9.9582275 -0.002039999 -0.0067676473 0.0003556102 0.00029204019 -9.9582275 0 1675300 -9.9582275 -9.9582275 0.0061262791 0.010114224 0.0012466634 0.0070179502 -9.9582275 0 1675400 -9.9582275 -9.9582275 -7.4904106e-05 0.00010023721 0.00013671526 -0.00046166479 -9.9582275 0 1675500 -9.9582275 -9.9582275 -1.6885253e-05 1.0232e-06 -1.0566214e-05 -4.1112745e-05 -9.9582275 0 1675600 -9.9582275 -9.9582275 -1.6629007e-06 -1.2373052e-06 -1.2174271e-06 -2.5339698e-06 -9.9582275 0 1675682 -9.9582275 -9.9582275 -8.7869897e-07 -1.3463959e-06 -8.9486344e-07 -3.9483752e-07 -9.9582275 0 Loop time of 5.63129 on 1 procs for 729 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 = -9.95822318492 -9.95822752918 -9.95822752918 Force two-norm initial, final = 0.00818788 4.50671e-09 Force max component initial, final = 0.00798776 3.54537e-09 Final line search alpha, max atom move = 1 3.54537e-09 Iterations, force evaluations = 729 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4613 | 5.4613 | 5.4613 | 0.0 | 96.98 Neigh | 0.0041857 | 0.0041857 | 0.0041857 | 0.0 | 0.07 Comm | 0.040094 | 0.040094 | 0.040094 | 0.0 | 0.71 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1247 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1675682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675682 -9.9584628 -9.9584628 -0.53090903 0.13101863 -0.11034651 -1.6133992 -9.9584628 0 1675700 -9.9584638 -9.9584638 -0.0068603402 0.044283016 0.0065568903 -0.071420927 -9.9584638 0 1675800 -9.958464 -9.958464 0.0015265395 0.013140178 0.012406368 -0.020966928 -9.958464 0 1675900 -9.958464 -9.958464 0.0007680216 0.0015454207 0.0029516413 -0.0021929971 -9.958464 0 1676000 -9.958464 -9.958464 0.0031598019 0.0091745086 0.0032742872 -0.00296939 -9.958464 0 1676023 -9.958464 -9.958464 0.00091470541 0.0010407702 0.00061654269 0.0010868033 -9.958464 0 Loop time of 2.6346 on 1 procs for 341 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 = -9.95846278019 -9.95846400042 -9.95846400042 Force two-norm initial, final = 0.00435425 4.36727e-06 Force max component initial, final = 0.00424845 2.86179e-06 Final line search alpha, max atom move = 1 2.86179e-06 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5569 | 2.5569 | 2.5569 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.02 Other | | 0.05828 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1676023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676023 -9.9593651 -9.9593651 -1.7937622 0.7279959 0.0014393088 -6.1107218 -9.9593651 0 1676100 -9.9593821 -9.9593821 -0.14011786 -0.39949378 0.0051844189 -0.026044223 -9.9593821 0 1676200 -9.9593828 -9.9593828 -0.18921575 -0.30617152 -0.029307139 -0.23216858 -9.9593828 0 1676300 -9.959383 -9.959383 0.026122106 0.12413478 0.034586112 -0.080354575 -9.959383 0 1676400 -9.9593831 -9.9593831 -0.0092866142 -0.0065919021 -0.0072129184 -0.014055022 -9.9593831 0 1676500 -9.9593831 -9.9593831 0.00017921815 0.0014049638 -0.0029586205 0.0020913111 -9.9593831 0 1676600 -9.9593831 -9.9593831 0.00014204604 0.00029711844 0.00043877325 -0.00030975356 -9.9593831 0 1676700 -9.9593831 -9.9593831 -0.00046654025 -0.00057611241 -0.0006560255 -0.00016748286 -9.9593831 0 1676734 -9.9593831 -9.9593831 -2.1486403e-06 -2.8120973e-05 -1.8367842e-05 4.0042894e-05 -9.9593831 0 Loop time of 5.54721 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95936512423 -9.95938311362 -9.95938311362 Force two-norm initial, final = 0.0165243 1.73656e-07 Force max component initial, final = 0.0160905 1.05439e-07 Final line search alpha, max atom move = 0.5 5.27197e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3794 | 5.3794 | 5.3794 | 0.0 | 96.98 Neigh | 0.002423 | 0.002423 | 0.002423 | 0.0 | 0.04 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.72 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.1245 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48192 ave 48192 max 48192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48192 Ave neighs/atom = 415.448 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 : 1676734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676734 -9.960943 -9.960943 -3.393779 0.77690829 -0.12891483 -10.829331 -9.960943 0 1676800 -9.9609975 -9.9609975 0.11936141 -0.61134969 0.51886508 0.45056885 -9.9609975 0 1676900 -9.9609989 -9.9609989 -0.020316577 -0.097472706 0.020076968 0.016446008 -9.9609989 0 1677000 -9.9609989 -9.9609989 -0.002251103 -0.0065367604 0.0025987985 -0.0028153471 -9.9609989 0 1677089 -9.9609989 -9.9609989 9.9700651e-09 -4.9837268e-07 6.2677712e-07 -9.8494252e-08 -9.9609989 0 Loop time of 2.81245 on 1 procs for 355 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96094303029 -9.96099894266 -9.96099894266 Force two-norm initial, final = 0.0291367 1.65166e-07 Force max component initial, final = 0.0285128 3.51968e-08 Final line search alpha, max atom move = 0.5 1.75984e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7208 | 2.7208 | 2.7208 | 0.0 | 96.74 Neigh | 0.0077696 | 0.0077696 | 0.0077696 | 0.0 | 0.28 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.75 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.02 Other | | 0.06234 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1677089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677089 -9.9632261 -9.9632261 -4.7667663 1.1552652 -0.15001751 -15.305547 -9.9632261 0 1677100 -9.9633168 -9.9633168 -0.77102582 -0.95123026 -0.75643703 -0.60541016 -9.9633168 0 1677200 -9.9633385 -9.9633385 0.08824762 0.013112176 -0.00069058501 0.25232127 -9.9633385 0 1677300 -9.9633399 -9.9633399 0.14598043 0.090959015 0.15581038 0.1911719 -9.9633399 0 1677400 -9.96334 -9.96334 0.025763821 0.083150865 -0.0072679858 0.001408583 -9.96334 0 1677500 -9.9633401 -9.9633401 -0.0013706904 -0.0090712536 -0.013055513 0.018014695 -9.9633401 0 1677600 -9.9633401 -9.9633401 -0.0047332362 0.0045981407 -0.01223645 -0.0065613995 -9.9633401 0 1677700 -9.9633401 -9.9633401 -5.8597843e-05 -0.0042442345 0.0070653858 -0.0029969448 -9.9633401 0 1677800 -9.9633401 -9.9633401 -0.0011670992 0.00050025461 4.7058571e-05 -0.0040486108 -9.9633401 0 1677872 -9.9633401 -9.9633401 0.0010768097 0.00032979402 0.00080265511 0.0020979799 -9.9633401 0 Loop time of 6.11913 on 1 procs for 783 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96322607276 -9.96334007609 -9.96334007609 Force two-norm initial, final = 0.0411897 6.25461e-06 Force max component initial, final = 0.0402915 5.52285e-06 Final line search alpha, max atom move = 1 5.52285e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9319 | 5.9319 | 5.9319 | 0.0 | 96.94 Neigh | 0.0085661 | 0.0085661 | 0.0085661 | 0.0 | 0.14 Comm | 0.044175 | 0.044175 | 0.044175 | 0.0 | 0.72 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.02 Other | | 0.1334 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1677872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677872 -9.9662469 -9.9662469 -6.1122354 1.4475879 -0.064211242 -19.720083 -9.9662469 0 1677900 -9.966425 -9.966425 -0.99675855 -0.83531973 -4.0007754 1.8458195 -9.966425 0 1678000 -9.9664401 -9.9664401 -0.13066747 -0.16223269 -0.067628614 -0.1621411 -9.9664401 0 1678100 -9.9664402 -9.9664402 -0.022563874 -0.055093161 0.032128071 -0.044726531 -9.9664402 0 1678200 -9.9664402 -9.9664402 -0.0005497851 -0.0020421007 -8.6675699e-06 0.00040141293 -9.9664402 0 1678233 -9.9664402 -9.9664402 -8.1088529e-06 -8.8986668e-06 -8.7072702e-06 -6.7206216e-06 -9.9664402 0 Loop time of 2.82557 on 1 procs for 361 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 = -9.96624688102 -9.96644018124 -9.96644018124 Force two-norm initial, final = 0.0530591 3.31932e-07 Force max component initial, final = 0.0519004 7.34858e-08 Final line search alpha, max atom move = 0.5 3.67429e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7317 | 2.7317 | 2.7317 | 0.0 | 96.68 Neigh | 0.01029 | 0.01029 | 0.01029 | 0.0 | 0.36 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.73 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.02 Other | | 0.06241 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1678233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678233 -9.9700469 -9.9700469 -7.5363442 1.5742425 -0.12360376 -24.059671 -9.9700469 0 1678300 -9.9703273 -9.9703273 -1.1597858 -1.3437994 -1.8132223 -0.32233574 -9.9703273 0 1678400 -9.9703395 -9.9703395 -0.23503295 -0.27738174 -0.4954249 0.067707802 -9.9703395 0 1678500 -9.9703412 -9.9703412 0.12048003 0.29477073 0.21034297 -0.1436736 -9.9703412 0 1678600 -9.9703415 -9.9703415 0.016097161 0.012507988 0.016664437 0.019119059 -9.9703415 0 1678700 -9.9703415 -9.9703415 -0.023777834 -0.026086091 -0.027764182 -0.017483228 -9.9703415 0 1678800 -9.9703415 -9.9703415 -0.0028418883 -0.0022397922 -0.0026141637 -0.0036717091 -9.9703415 0 1678900 -9.9703415 -9.9703415 -0.00035681334 -0.00025423831 -0.00030347501 -0.00051272671 -9.9703415 0 1678965 -9.9703415 -9.9703415 9.5846154e-06 3.3031151e-05 3.4539953e-05 -3.8817258e-05 -9.9703415 0 Loop time of 5.67225 on 1 procs for 732 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97004688022 -9.9703415386 -9.9703415386 Force two-norm initial, final = 0.0647035 2.89114e-07 Force max component initial, final = 0.0633022 1.0213e-07 Final line search alpha, max atom move = 0.5 5.10648e-08 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4893 | 5.4893 | 5.4893 | 0.0 | 96.77 Neigh | 0.014175 | 0.014175 | 0.014175 | 0.0 | 0.25 Comm | 0.04143 | 0.04143 | 0.04143 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1264 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678965 -9.9746724 -9.9746724 -9.034956 1.4791336 -0.19509706 -28.388905 -9.9746724 0 1679000 -9.9750573 -9.9750573 1.2181892 3.2669471 2.0132695 -1.6256489 -9.9750573 0 1679100 -9.9750813 -9.9750813 -0.82035718 -1.3227735 -0.64570518 -0.49259284 -9.9750813 0 1679200 -9.9750886 -9.9750886 -0.035100318 0.309615 0.1323719 -0.54728786 -9.9750886 0 1679300 -9.9750898 -9.9750898 0.25846931 0.28755577 0.47709818 0.010753986 -9.9750898 0 1679400 -9.975091 -9.975091 0.061057663 0.052748368 0.057413166 0.073011455 -9.975091 0 1679500 -9.9750911 -9.9750911 -0.031544781 0.04665033 0.026383155 -0.16766783 -9.9750911 0 1679600 -9.9750912 -9.9750912 -0.017908111 -0.023674448 -0.020575085 -0.0094748001 -9.9750912 0 1679700 -9.9750913 -9.9750913 -0.0040192827 -0.0069197427 -0.00016728187 -0.0049708236 -9.9750913 0 1679800 -9.9750913 -9.9750913 0.00029945879 0.0008096598 -0.0031488208 0.0032375373 -9.9750913 0 1679900 -9.9750913 -9.9750913 -0.0016977107 -0.00088284169 -0.0029851998 -0.0012250906 -9.9750913 0 1680000 -9.9750913 -9.9750913 5.6783938e-05 0.00010839337 1.1197576e-05 5.0760868e-05 -9.9750913 0 1680025 -9.9750913 -9.9750913 7.1021944e-07 -8.6446668e-05 8.8289251e-05 2.880755e-07 -9.9750913 0 Loop time of 8.15609 on 1 procs for 1060 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97467241183 -9.97509127937 -9.97509127937 Force two-norm initial, final = 0.076284 4.72164e-07 Force max component initial, final = 0.0746645 2.32114e-07 Final line search alpha, max atom move = 0.5 1.16057e-07 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8752 | 7.8752 | 7.8752 | 0.0 | 96.56 Neigh | 0.039099 | 0.039099 | 0.039099 | 0.0 | 0.48 Comm | 0.0606 | 0.0606 | 0.0606 | 0.0 | 0.74 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.02 Other | | 0.1795 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1680025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680025 -9.9801613 -9.9801613 -10.426639 1.2454218 -0.031341934 -32.493998 -9.9801613 0 1680100 -9.9807085 -9.9807085 0.48135871 -0.00096511773 0.31452329 1.130518 -9.9807085 0 1680200 -9.9807219 -9.9807219 0.079527801 0.36863187 0.069030316 -0.19907878 -9.9807219 0 1680300 -9.9807228 -9.9807228 -0.014653955 0.16983148 -0.11242776 -0.10136558 -9.9807228 0 1680400 -9.9807232 -9.9807232 -0.011086109 -0.012444667 -0.0041705183 -0.016643143 -9.9807232 0 1680500 -9.9807232 -9.9807232 0.00032831699 0.0021497134 -0.0034361818 0.0022714193 -9.9807232 0 1680600 -9.9807232 -9.9807232 0.0015289842 0.0017164362 0.0014207007 0.0014498157 -9.9807232 0 1680700 -9.9807232 -9.9807232 0.0003410325 0.00051060924 7.6698124e-05 0.00043579013 -9.9807232 0 1680754 -9.9807232 -9.9807232 -0.00015338106 -0.00010837177 -0.00020441797 -0.00014735343 -9.9807232 0 Loop time of 5.59981 on 1 procs for 729 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 = -9.98016131995 -9.98072322857 -9.98072322857 Force two-norm initial, final = 0.0872604 8.69819e-07 Force max component initial, final = 0.0854231 5.3715e-07 Final line search alpha, max atom move = 0.5 2.68575e-07 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4061 | 5.4061 | 5.4061 | 0.0 | 96.54 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 0.47 Comm | 0.041088 | 0.041088 | 0.041088 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.02 Other | | 0.1252 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48256 ave 48256 max 48256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48256 Ave neighs/atom = 416 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 : 1680754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680754 -9.9865303 -9.9865303 -11.798232 0.75864344 0.124268 -36.277607 -9.9865303 0 1680800 -9.9872105 -9.9872105 -2.068962 -3.3730055 0.27565995 -3.1095404 -9.9872105 0 1680900 -9.9872446 -9.9872446 -0.1850818 0.18039586 -0.26751867 -0.46812259 -9.9872446 0 1681000 -9.9872454 -9.9872454 0.19182825 0.37004694 0.029622474 0.17581534 -9.9872454 0 1681100 -9.9872465 -9.9872465 -0.042887591 0.17398481 -0.25315153 -0.049496058 -9.9872465 0 1681200 -9.987248 -9.987248 -0.014631436 0.021148436 -0.077546489 0.012503744 -9.987248 0 1681300 -9.9872481 -9.9872481 0.00065877572 -0.005425748 0.0020688531 0.005333222 -9.9872481 0 1681400 -9.9872481 -9.9872481 -0.00063809593 -0.00074608508 -0.002524828 0.0013566253 -9.9872481 0 1681500 -9.9872481 -9.9872481 0.0015927264 0.0029700695 0.00038763099 0.0014204787 -9.9872481 0 1681600 -9.9872481 -9.9872481 -0.00010889864 0.00026040623 -0.00041933507 -0.00016776706 -9.9872481 0 1681700 -9.9872481 -9.9872481 -0.00015628645 6.3269283e-05 -0.00045719098 -7.4937635e-05 -9.9872481 0 Loop time of 7.34321 on 1 procs for 946 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98653030593 -9.98724807002 -9.98724807002 Force two-norm initial, final = 0.0973751 1.23683e-06 Force max component initial, final = 0.0953214 1.20069e-06 Final line search alpha, max atom move = 1 1.20069e-06 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0918 | 7.0918 | 7.0918 | 0.0 | 96.58 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 0.41 Comm | 0.054964 | 0.054964 | 0.054964 | 0.0 | 0.75 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.01 Other | | 0.1653 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48272 ave 48272 max 48272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48272 Ave neighs/atom = 416.138 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 : 1681700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681700 -9.9937482 -9.9937482 -13.160645 -0.10016432 0.40725718 -39.789028 -9.9937482 0 1681800 -9.9946199 -9.9946199 -0.083608105 -0.076116089 -0.093637811 -0.081070414 -9.9946199 0 1681900 -9.9946232 -9.9946232 0.058434036 0.070316745 0.22170875 -0.11672339 -9.9946232 0 1682000 -9.9946233 -9.9946233 0.031781227 0.042968012 0.058331704 -0.0059560332 -9.9946233 0 1682100 -9.9946233 -9.9946233 0.014272487 0.018176298 0.0059029372 0.018738225 -9.9946233 0 1682200 -9.9946233 -9.9946233 -0.0019458762 -0.0009961733 -0.0020560153 -0.00278544 -9.9946233 0 1682300 -9.9946233 -9.9946233 0.00091260721 0.00035873197 0.00041412257 0.0019649671 -9.9946233 0 1682400 -9.9946233 -9.9946233 -9.8086418e-05 -0.00012952831 0.00012150763 -0.00028623857 -9.9946233 0 1682500 -9.9946233 -9.9946233 1.2888222e-06 1.0908487e-06 5.3382028e-07 2.2417978e-06 -9.9946233 0 1682600 -9.9946233 -9.9946233 -3.9629525e-09 -2.1154042e-07 -4.3321763e-08 2.4297333e-07 -9.9946233 0 1682649 -9.9946233 -9.9946233 1.6221864e-09 7.5568335e-10 3.2780593e-09 8.328165e-10 -9.9946233 0 Loop time of 7.34017 on 1 procs for 949 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 = -9.99374823313 -9.99462334361 -9.99462334361 Force two-norm initial, final = 0.106753 1.07876e-11 Force max component initial, final = 0.104489 8.60368e-12 Final line search alpha, max atom move = 1 8.60368e-12 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0866 | 7.0866 | 7.0866 | 0.0 | 96.55 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 0.47 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 0.74 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.1633 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 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 : 1682649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682649 -10.001698 -10.001698 -13.917584 -1.2230702 0.98480346 -41.514487 -10.001698 0 1682700 -10.002629 -10.002629 -0.87609155 -0.9440731 -0.66710788 -1.0170937 -10.002629 0 1682800 -10.002674 -10.002674 0.29589255 0.80475404 -0.18160034 0.26452395 -10.002674 0 1682900 -10.002681 -10.002681 -0.057895832 0.59471075 -0.76854907 0.00015083185 -10.002681 0 1683000 -10.002685 -10.002685 -0.10577023 -0.14966248 -0.13914286 -0.028505337 -10.002685 0 1683100 -10.002689 -10.002689 0.041048603 0.010762523 0.094379176 0.018004111 -10.002689 0 1683200 -10.002689 -10.002689 0.0058425785 0.032591217 -0.011743064 -0.0033204169 -10.002689 0 1683300 -10.002689 -10.002689 -0.012586088 -0.033926978 -0.026129799 0.022298512 -10.002689 0 1683400 -10.002689 -10.002689 0.0002518159 0.00035011689 -5.3105793e-05 0.00045843661 -10.002689 0 1683500 -10.002689 -10.002689 -0.00028510747 0.00033195153 -6.902387e-05 -0.0011182501 -10.002689 0 1683562 -10.002689 -10.002689 0.00013047919 0.0001007635 0.00030803115 -1.7357066e-05 -10.002689 0 Loop time of 7.04679 on 1 procs for 913 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0016982202 -10.0026886573 -10.0026886573 Force two-norm initial, final = 0.111508 8.91552e-07 Force max component initial, final = 0.108953 8.0795e-07 Final line search alpha, max atom move = 1 8.0795e-07 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7921 | 6.7921 | 6.7921 | 0.0 | 96.39 Neigh | 0.044278 | 0.044278 | 0.044278 | 0.0 | 0.63 Comm | 0.054153 | 0.054153 | 0.054153 | 0.0 | 0.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.1549 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 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 : 1683562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683562 -10.010058 -10.010058 -14.335327 -2.9174809 1.7606371 -41.849139 -10.010058 0 1683600 -10.011028 -10.011028 0.47192173 -0.31020622 0.7256947 1.0002767 -10.011028 0 1683700 -10.011087 -10.011087 0.67983305 0.74222934 0.85565651 0.44161328 -10.011087 0 1683800 -10.011088 -10.011088 0.0057071748 -0.16081752 -0.3005101 0.47844915 -10.011088 0 1683900 -10.011088 -10.011088 -0.11255273 -0.09943581 -0.086155054 -0.15206733 -10.011088 0 1684000 -10.011088 -10.011088 -0.087127574 -0.05466994 -0.069862844 -0.13684994 -10.011088 0 1684100 -10.011088 -10.011088 0.018986703 0.022848009 0.019566887 0.014545212 -10.011088 0 1684200 -10.011088 -10.011088 -0.0040072453 -0.0079003678 -0.0051536314 0.0010322632 -10.011088 0 1684268 -10.011088 -10.011088 -2.1969091e-07 -1.6964727e-05 1.3891988e-05 2.4136662e-06 -10.011088 0 Loop time of 5.47002 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0100582938 -10.0110883424 -10.0110883424 Force two-norm initial, final = 0.112705 4.09494e-07 Force max component initial, final = 0.109762 1.01707e-07 Final line search alpha, max atom move = 0.5 5.08534e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2789 | 5.2789 | 5.2789 | 0.0 | 96.51 Neigh | 0.029836 | 0.029836 | 0.029836 | 0.0 | 0.55 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 0.74 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.1195 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 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 : 1684268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684268 -10.018271 -10.018271 -13.82996 -4.8260543 2.8945678 -39.558393 -10.018271 0 1684300 -10.019116 -10.019116 4.8804111 7.1609637 9.8110652 -2.3307955 -10.019116 0 1684400 -10.019206 -10.019206 0.046133934 0.042092604 0.10164349 -0.0053342924 -10.019206 0 1684500 -10.019206 -10.019206 -0.0011929926 0.070322797 -0.076398839 0.0024970643 -10.019206 0 1684600 -10.019207 -10.019207 -0.0004603839 0.0047261405 -0.0042566606 -0.0018506315 -10.019207 0 1684700 -10.019207 -10.019207 0.0038302789 0.00087563607 0.0094374488 0.0011777519 -10.019207 0 1684800 -10.019207 -10.019207 -5.5285128e-05 -0.00011735611 1.5542238e-05 -6.4041515e-05 -10.019207 0 1684900 -10.019207 -10.019207 -5.8773926e-06 4.9270117e-05 -9.6045529e-05 2.9143235e-05 -10.019207 0 1684939 -10.019207 -10.019207 1.8217911e-06 3.1255266e-06 4.1093181e-06 -1.7694716e-06 -10.019207 0 Loop time of 5.34248 on 1 procs for 671 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182713557 -10.0192065324 -10.0192065324 Force two-norm initial, final = 0.107232 2.05081e-08 Force max component initial, final = 0.10369 1.07648e-08 Final line search alpha, max atom move = 1 1.07648e-08 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1499 | 5.1499 | 5.1499 | 0.0 | 96.40 Neigh | 0.033542 | 0.033542 | 0.033542 | 0.0 | 0.63 Comm | 0.039723 | 0.039723 | 0.039723 | 0.0 | 0.74 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.1183 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684939 -10.025484 -10.025484 -11.961675 -6.9974603 4.6159344 -33.503499 -10.025484 0 1685000 -10.026133 -10.026133 0.37485295 0.27716884 0.64274894 0.20464108 -10.026133 0 1685100 -10.026154 -10.026154 -0.21658285 -0.3761619 -0.26540661 -0.0081800357 -10.026154 0 1685200 -10.026155 -10.026155 0.13090831 0.15425728 0.11140896 0.12705868 -10.026155 0 1685300 -10.026155 -10.026155 -0.0071755204 -0.008497555 0.0063199028 -0.019348909 -10.026155 0 1685400 -10.026155 -10.026155 -0.0097985839 -0.023557317 -0.017798878 0.011960443 -10.026155 0 1685500 -10.026155 -10.026155 -0.00012870794 -0.00047087201 -6.2275595e-05 0.00014702379 -10.026155 0 1685600 -10.026155 -10.026155 -7.3717231e-05 -0.00033927178 0.00025111425 -0.00013299417 -10.026155 0 1685646 -10.026155 -10.026155 2.3295381e-08 -1.9452968e-07 -7.0113181e-08 3.3452901e-07 -10.026155 0 Loop time of 5.54687 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0254843616 -10.0261547714 -10.0261547714 Force two-norm initial, final = 0.0926211 2.0089e-08 Force max component initial, final = 0.0877685 4.02429e-09 Final line search alpha, max atom move = 0.5 2.01214e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3596 | 5.3596 | 5.3596 | 0.0 | 96.62 Neigh | 0.024733 | 0.024733 | 0.024733 | 0.0 | 0.45 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 0.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.01 Other | | 0.1208 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 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 : 1685646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685646 -10.030663 -10.030663 -8.6935781 -9.0454376 6.6967472 -23.732044 -10.030663 0 1685700 -10.030983 -10.030983 0.32534608 0.072481103 0.54606577 0.35749137 -10.030983 0 1685800 -10.030992 -10.030992 -0.011744291 -0.17022393 0.02069375 0.11429731 -10.030992 0 1685900 -10.030992 -10.030992 0.059450101 0.073903001 -0.014621784 0.11906908 -10.030992 0 1686000 -10.030992 -10.030992 -0.021377897 -0.022320277 -0.02003117 -0.021782244 -10.030992 0 1686100 -10.030992 -10.030992 0.00056572478 -0.00094930949 0.00017756331 0.0024689205 -10.030992 0 1686103 -10.030992 -10.030992 -0.00010438867 0.0011454888 -0.0020685365 0.00060988169 -10.030992 0 Loop time of 3.59511 on 1 procs for 457 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0306627209 -10.0309919618 -10.0309919618 Force two-norm initial, final = 0.0702006 6.55591e-06 Force max component initial, final = 0.0621419 5.41365e-06 Final line search alpha, max atom move = 1 5.41365e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4647 | 3.4647 | 3.4647 | 0.0 | 96.37 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.69 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 0.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.01 Other | | 0.07818 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 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 : 1686103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686103 -10.033063 -10.033063 -4.3729802 -10.801807 8.8633053 -11.180439 -10.033063 0 1686200 -10.033135 -10.033135 0.22643427 0.26633188 0.25020829 0.16276264 -10.033135 0 1686300 -10.033135 -10.033135 0.030812909 0.031270876 0.028954225 0.032213626 -10.033135 0 1686400 -10.033135 -10.033135 0.022965293 0.022953785 0.019789287 0.026152808 -10.033135 0 1686500 -10.033135 -10.033135 -0.0038398417 -0.026313283 0.023309879 -0.0085161211 -10.033135 0 1686600 -10.033135 -10.033135 -0.0038355252 -0.0024668826 -0.0015230571 -0.0075166358 -10.033135 0 1686700 -10.033135 -10.033135 0.00099615392 -0.0002182911 0.0025755026 0.00063125025 -10.033135 0 1686800 -10.033135 -10.033135 1.205087e-05 3.0931284e-05 4.5533267e-06 6.6799879e-07 -10.033135 0 1686809 -10.033135 -10.033135 1.9619039e-09 -1.9473644e-08 1.7036447e-08 8.3229088e-09 -10.033135 0 Loop time of 5.55973 on 1 procs for 706 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 = -10.0330634897 -10.0331354548 -10.0331354548 Force two-norm initial, final = 0.0472822 6.06933e-09 Force max component initial, final = 0.0292666 1.30745e-09 Final line search alpha, max atom move = 0.5 6.53725e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3857 | 5.3857 | 5.3857 | 0.0 | 96.87 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 0.20 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 0.72 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.1216 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 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 : 1686809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686809 -10.03269 -10.03269 0.94672855 -10.241599 10.69168 2.3901045 -10.03269 0 1686900 -10.0327 -10.0327 -0.010206644 -0.025248229 0.016789412 -0.022161115 -10.0327 0 1687000 -10.0327 -10.0327 -0.011859243 -0.020201922 0.014665766 -0.030041573 -10.0327 0 1687100 -10.0327 -10.0327 0.0047114336 0.0055794685 0.0058047982 0.0027500342 -10.0327 0 1687200 -10.0327 -10.0327 -0.0040808883 -0.0051698375 -0.0088173032 0.0017444756 -10.0327 0 1687300 -10.0327 -10.0327 -0.00087573014 -0.00050825026 -0.00032743298 -0.0017915072 -10.0327 0 1687356 -10.0327 -10.0327 -0.00022574182 -0.00023485814 -0.00053483459 9.2467261e-05 -10.0327 0 Loop time of 4.22511 on 1 procs for 547 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.03269005 -10.0327002323 -10.0327002323 Force two-norm initial, final = 0.0392773 1.55648e-06 Force max component initial, final = 0.0279831 1.39949e-06 Final line search alpha, max atom move = 1 1.39949e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1024 | 4.1024 | 4.1024 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029652 | 0.029652 | 0.029652 | 0.0 | 0.70 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.02 Other | | 0.09221 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687356 -10.034015 -10.034015 -2.8535951 -0.68104159 -0.88537934 -6.9943644 -10.034015 0 1687400 -10.03404 -10.03404 0.43869713 0.1091467 0.18269785 1.0242468 -10.03404 0 1687500 -10.034041 -10.034041 0.038943503 0.072235404 -0.047573635 0.092168741 -10.034041 0 1687600 -10.034041 -10.034041 0.018979231 0.037935759 0.031664509 -0.012662576 -10.034041 0 1687700 -10.034041 -10.034041 0.00067129097 -0.0049323304 0.0040093919 0.0029368114 -10.034041 0 1687800 -10.034041 -10.034041 0.000315557 0.00094511714 4.3879048e-05 -4.2325179e-05 -10.034041 0 1687900 -10.034041 -10.034041 2.0384003e-05 3.8727916e-05 5.3342147e-06 1.708988e-05 -10.034041 0 1688000 -10.034041 -10.034041 3.9100519e-06 -1.6181222e-06 5.5057338e-06 7.842544e-06 -10.034041 0 1688100 -10.034041 -10.034041 -1.0683872e-07 -2.6127006e-08 2.057965e-07 -5.0018566e-07 -10.034041 0 1688200 -10.034041 -10.034041 -7.2762639e-09 -1.0372802e-08 -5.1612612e-09 -6.2947281e-09 -10.034041 0 1688227 -10.034041 -10.034041 2.497086e-09 2.4777128e-09 3.6178626e-09 1.3956825e-09 -10.034041 0 Loop time of 6.85328 on 1 procs for 871 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0340146343 -10.0340407202 -10.0340407202 Force two-norm initial, final = 0.0189811 1.27272e-11 Force max component initial, final = 0.0183067 9.46821e-12 Final line search alpha, max atom move = 1 9.46821e-12 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6525 | 6.6525 | 6.6525 | 0.0 | 97.07 Neigh | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.03 Comm | 0.048494 | 0.048494 | 0.048494 | 0.0 | 0.71 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.02 Other | | 0.1489 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 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 : 1688227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688227 -10.03189 -10.03189 4.5348411 -9.3700448 11.74276 11.231808 -10.03189 0 1688300 -10.031957 -10.031957 -0.22231245 -0.40623747 0.11397317 -0.37467303 -10.031957 0 1688400 -10.03196 -10.03196 -0.21742569 -0.3350071 -0.084946138 -0.23232383 -10.03196 0 1688500 -10.03196 -10.03196 -0.032772563 -0.11653454 0.025487973 -0.007271123 -10.03196 0 1688600 -10.03196 -10.03196 0.0030837275 0.0057117054 0.0019478599 0.0015916172 -10.03196 0 1688700 -10.03196 -10.03196 0.0046174804 -0.00055588667 0.0056631326 0.0087451952 -10.03196 0 1688800 -10.03196 -10.03196 -6.454684e-05 -0.00012392836 -0.0002119173 0.00014220514 -10.03196 0 1688900 -10.03196 -10.03196 -1.969333e-05 -1.3742462e-05 -2.4732274e-05 -2.0605253e-05 -10.03196 0 1688932 -10.03196 -10.03196 3.6411583e-08 1.1252723e-06 -1.4342514e-06 4.1821382e-07 -10.03196 0 Loop time of 5.50476 on 1 procs for 705 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0318901723 -10.0319603829 -10.0319603829 Force two-norm initial, final = 0.0495321 5.55408e-09 Force max component initial, final = 0.0307321 3.75327e-09 Final line search alpha, max atom move = 0.5 1.87664e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3336 | 5.3336 | 5.3336 | 0.0 | 96.89 Neigh | 0.010081 | 0.010081 | 0.010081 | 0.0 | 0.18 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.02 Other | | 0.1209 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 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 : 1688932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688932 -10.028673 -10.028673 6.7687504 -8.3479886 11.189343 17.464897 -10.028673 0 1689000 -10.028823 -10.028823 -0.055903744 -0.13047374 0.010133499 -0.047370995 -10.028823 0 1689100 -10.028825 -10.028825 0.0032225067 0.022451792 0.008068471 -0.020852743 -10.028825 0 1689200 -10.028825 -10.028825 -0.068961601 -0.080338904 -0.051660949 -0.07488495 -10.028825 0 1689300 -10.028825 -10.028825 0.017778437 0.021527735 0.037703702 -0.0058961245 -10.028825 0 1689400 -10.028825 -10.028825 0.0042651266 0.0071036175 0.0071395628 -0.0014478004 -10.028825 0 1689500 -10.028825 -10.028825 0.0019203217 0.0044891438 0.0021676874 -0.00089586606 -10.028825 0 1689600 -10.028825 -10.028825 0.00093315102 0.0022434485 0.00137458 -0.00081857547 -10.028825 0 1689700 -10.028825 -10.028825 0.0011543375 0.0017798264 0.0016871868 -4.0008236e-06 -10.028825 0 1689800 -10.028825 -10.028825 1.4362976e-05 -2.0209849e-05 -1.4452126e-05 7.7750902e-05 -10.028825 0 1689900 -10.028825 -10.028825 -2.8260177e-05 -2.3709105e-05 -2.4356163e-05 -3.6715264e-05 -10.028825 0 1690000 -10.028825 -10.028825 5.3116584e-06 8.4755417e-06 7.5008847e-07 6.7093449e-06 -10.028825 0 1690100 -10.028825 -10.028825 3.7531764e-07 6.5297568e-07 -1.4959999e-07 6.2257721e-07 -10.028825 0 1690200 -10.028825 -10.028825 2.5789004e-10 -1.1639498e-09 1.3433053e-09 5.9431458e-10 -10.028825 0 1690217 -10.028825 -10.028825 -5.2134901e-11 -5.3111493e-11 2.0193124e-10 -3.0522445e-10 -10.028825 0 Loop time of 9.94636 on 1 procs for 1285 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 = -10.0286732309 -10.0288247292 -10.0288247292 Force two-norm initial, final = 0.0593892 9.89573e-13 Force max component initial, final = 0.045714 7.98876e-13 Final line search alpha, max atom move = 1 7.98876e-13 Iterations, force evaluations = 1285 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6491 | 9.6491 | 9.6491 | 0.0 | 97.01 Neigh | 0.0060623 | 0.0060623 | 0.0060623 | 0.0 | 0.06 Comm | 0.070182 | 0.070182 | 0.070182 | 0.0 | 0.71 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.02 Other | | 0.219 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690217 -10.025221 -10.025221 6.9104527 -7.067431 9.538522 18.260267 -10.025221 0 1690300 -10.025394 -10.025394 -0.23907367 -0.2851142 -0.47009048 0.037983667 -10.025394 0 1690400 -10.025395 -10.025395 -0.011188302 -0.0071886556 -0.0059638865 -0.020412363 -10.025395 0 1690500 -10.025395 -10.025395 -0.05939737 -0.048235963 -0.0556847 -0.074271446 -10.025395 0 1690600 -10.025395 -10.025395 0.0029471296 0.0041368499 0.0030924611 0.0016120778 -10.025395 0 1690700 -10.025395 -10.025395 -1.4297338e-05 7.5446149e-06 2.1975026e-05 -7.2411655e-05 -10.025395 0 1690800 -10.025395 -10.025395 4.1351321e-05 -3.766897e-05 -3.6039899e-05 0.00019776283 -10.025395 0 1690900 -10.025395 -10.025395 -2.6867328e-05 8.2942308e-05 9.7677308e-06 -0.00017331202 -10.025395 0 1690933 -10.025395 -10.025395 9.9308698e-08 -3.5629546e-08 4.0251721e-07 -6.8961567e-08 -10.025395 0 Loop time of 5.63938 on 1 procs for 716 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.025221309 -10.0253948812 -10.0253948812 Force two-norm initial, final = 0.0580797 1.81268e-08 Force max component initial, final = 0.0478061 4.05882e-09 Final line search alpha, max atom move = 0.5 2.02941e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4687 | 5.4687 | 5.4687 | 0.0 | 96.97 Neigh | 0.0058682 | 0.0058682 | 0.0058682 | 0.0 | 0.10 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 0.71 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.02 Other | | 0.1238 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690933 -10.022059 -10.022059 6.5508705 -5.4836517 7.9375989 17.198664 -10.022059 0 1691000 -10.022207 -10.022207 -0.80646655 -0.93672378 -0.88019532 -0.60248057 -10.022207 0 1691100 -10.022209 -10.022209 -0.024001903 -0.02123904 -0.018027544 -0.032739126 -10.022209 0 1691200 -10.022209 -10.022209 -0.0093815395 -0.0049783565 -0.0077248497 -0.015441412 -10.022209 0 1691300 -10.022209 -10.022209 -1.2589233e-05 -0.00072041081 0.00074839859 -6.5755476e-05 -10.022209 0 1691400 -10.022209 -10.022209 8.6544729e-05 7.3658318e-05 0.00072786323 -0.00054188736 -10.022209 0 1691500 -10.022209 -10.022209 1.6772475e-05 1.6491511e-06 2.1249633e-05 2.7418642e-05 -10.022209 0 1691600 -10.022209 -10.022209 3.4086532e-08 -3.4624249e-07 -7.0533892e-08 5.1903598e-07 -10.022209 0 1691700 -10.022209 -10.022209 -3.1817597e-09 7.5872919e-08 6.1923902e-08 -1.473421e-07 -10.022209 0 1691800 -10.022209 -10.022209 4.2053392e-08 3.4048724e-08 3.2135537e-08 5.9975915e-08 -10.022209 0 1691879 -10.022209 -10.022209 -1.2847898e-09 1.082314e-08 1.3142122e-08 -2.7819631e-08 -10.022209 0 Loop time of 7.38914 on 1 procs for 946 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 = -10.0220588761 -10.022209011 -10.022209011 Force two-norm initial, final = 0.0526472 8.76121e-11 Force max component initial, final = 0.0450369 7.28461e-11 Final line search alpha, max atom move = 1 7.28461e-11 Iterations, force evaluations = 946 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1629 | 7.1629 | 7.1629 | 0.0 | 96.94 Neigh | 0.0088508 | 0.0088508 | 0.0088508 | 0.0 | 0.12 Comm | 0.05252 | 0.05252 | 0.05252 | 0.0 | 0.71 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.02 Other | | 0.1635 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691879 -10.019493 -10.019493 5.362323 -3.8903437 5.9157058 14.061607 -10.019493 0 1691900 -10.019582 -10.019582 -0.082112291 -0.408536 0.17925087 -0.017051745 -10.019582 0 1692000 -10.019593 -10.019593 -0.12901251 -0.2929501 -0.67561235 0.58152493 -10.019593 0 1692100 -10.019593 -10.019593 -0.057772685 -0.07429331 -0.087698192 -0.011326552 -10.019593 0 1692200 -10.019593 -10.019593 -0.022899956 -0.023981539 -0.01508721 -0.02963112 -10.019593 0 1692300 -10.019593 -10.019593 0.0024268078 0.0034830809 -0.00052097789 0.0043183206 -10.019593 0 1692400 -10.019594 -10.019594 -6.2270561e-05 0.0080307051 -0.0064890328 -0.001728484 -10.019594 0 1692500 -10.019594 -10.019594 -0.00061650093 0.00062654826 -0.00030037154 -0.0021756795 -10.019594 0 1692600 -10.019594 -10.019594 -0.0020415208 -0.0019340062 0.0015259612 -0.0057165175 -10.019594 0 1692700 -10.019594 -10.019594 0.00018068678 -0.00046395449 0.00036311536 0.00064289946 -10.019594 0 1692713 -10.019594 -10.019594 -0.0008112488 -0.00067236258 -0.0010705067 -0.0006908771 -10.019594 0 Loop time of 6.4773 on 1 procs for 834 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 = -10.01949266 -10.0195935004 -10.0195935004 Force two-norm initial, final = 0.0420769 3.77722e-06 Force max component initial, final = 0.03683 2.80425e-06 Final line search alpha, max atom move = 1 2.80425e-06 Iterations, force evaluations = 834 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2836 | 6.2836 | 6.2836 | 0.0 | 97.01 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.06 Comm | 0.045962 | 0.045962 | 0.045962 | 0.0 | 0.71 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.02 Other | | 0.1424 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1692713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692713 -10.017686 -10.017686 3.8177727 -2.5249935 3.9890405 9.9892712 -10.017686 0 1692800 -10.017736 -10.017736 0.13128636 0.51798825 -0.54525298 0.42112383 -10.017736 0 1692900 -10.017737 -10.017737 0.039853071 0.0061871361 -0.063380841 0.17675292 -10.017737 0 1693000 -10.017737 -10.017737 0.013469365 -0.020665718 0.030790814 0.030283001 -10.017737 0 1693100 -10.017737 -10.017737 3.3044824e-05 0.0030468816 -0.012665951 0.0097182043 -10.017737 0 1693200 -10.017737 -10.017737 -0.00023845633 -0.0014193745 -0.0029215613 0.0036255667 -10.017737 0 1693300 -10.017737 -10.017737 -0.00088542273 0.00088700086 -0.0022017088 -0.0013415603 -10.017737 0 1693400 -10.017737 -10.017737 9.2872296e-05 0.00013860376 6.3802092e-05 7.6211038e-05 -10.017737 0 1693419 -10.017737 -10.017737 -3.9866263e-08 1.3589413e-07 -3.1997524e-07 6.448232e-08 -10.017737 0 Loop time of 5.55758 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0176861158 -10.0177372459 -10.0177372459 Force two-norm initial, final = 0.0295427 3.41988e-08 Force max component initial, final = 0.0261685 6.9966e-09 Final line search alpha, max atom move = 0.5 3.4983e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3856 | 5.3856 | 5.3856 | 0.0 | 96.91 Neigh | 0.0092392 | 0.0092392 | 0.0092392 | 0.0 | 0.17 Comm | 0.040339 | 0.040339 | 0.040339 | 0.0 | 0.73 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1213 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 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 : 1693419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693419 -10.016714 -10.016714 1.9678615 -1.5637531 2.0894253 5.3779123 -10.016714 0 1693500 -10.016729 -10.016729 0.043330462 -0.014649521 0.095930503 0.048710405 -10.016729 0 1693600 -10.016729 -10.016729 0.0093768404 0.021268333 0.057455865 -0.050593677 -10.016729 0 1693700 -10.016729 -10.016729 -0.038910863 -0.024217248 -0.065701547 -0.026813795 -10.016729 0 1693800 -10.016729 -10.016729 0.0033243183 0.0098717787 0.0055604927 -0.0054593164 -10.016729 0 1693900 -10.016729 -10.016729 7.116233e-05 -0.0022714576 -0.0036449368 0.0061298813 -10.016729 0 1694000 -10.016729 -10.016729 -6.7360966e-06 5.3502639e-06 -9.297104e-07 -2.4628843e-05 -10.016729 0 1694100 -10.016729 -10.016729 4.650206e-07 -1.0040566e-06 -1.2151187e-07 2.5206302e-06 -10.016729 0 1694130 -10.016729 -10.016729 -3.6621348e-09 -1.6087409e-07 -9.3293166e-08 2.4318085e-07 -10.016729 0 Loop time of 5.51113 on 1 procs for 711 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 = -10.0167139536 -10.0167290363 -10.0167290363 Force two-norm initial, final = 0.0159836 2.58208e-09 Force max component initial, final = 0.0140902 6.37127e-10 Final line search alpha, max atom move = 0.5 3.18564e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.346 | 5.346 | 5.346 | 0.0 | 97.00 Neigh | 0.0040648 | 0.0040648 | 0.0040648 | 0.0 | 0.07 Comm | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.71 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.02 Other | | 0.1208 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 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 : 1694130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694130 -10.016608 -10.016608 0.19239001 -0.28886673 0.23430611 0.63173066 -10.016608 0 1694200 -10.016609 -10.016609 0.013159126 0.025740532 0.016673925 -0.0029370797 -10.016609 0 1694300 -10.016609 -10.016609 -0.004028179 -0.013717593 0.0023868043 -0.00075374852 -10.016609 0 1694400 -10.016609 -10.016609 0.0010652526 0.0031625134 -0.00042833762 0.00046158204 -10.016609 0 1694500 -10.016609 -10.016609 -0.00018294634 0.00026484699 -0.00043352128 -0.00038016472 -10.016609 0 1694595 -10.016609 -10.016609 -0.001519109 -0.0020612603 -0.0020754752 -0.00042059164 -10.016609 0 Loop time of 3.69031 on 1 procs for 465 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0166084387 -10.016608676 -10.016608676 Force two-norm initial, final = 0.00196359 7.7931e-06 Force max component initial, final = 0.00165525 5.43816e-06 Final line search alpha, max atom move = 1 5.43816e-06 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.582 | 3.582 | 3.582 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 0.70 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.02 Other | | 0.08186 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 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 : 1694595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694595 -10.017377 -10.017377 -1.4932366 1.0675199 -1.545504 -4.0017255 -10.017377 0 1694600 -10.017382 -10.017382 1.3309706 1.481761 4.1302806 -1.6191298 -10.017382 0 1694700 -10.017385 -10.017385 0.044958051 0.046783738 0.042211702 0.045878713 -10.017385 0 1694800 -10.017385 -10.017385 0.04385326 0.064958115 0.031025409 0.035576258 -10.017385 0 1694900 -10.017385 -10.017385 0.031442971 0.032626225 0.029732491 0.031970198 -10.017385 0 1695000 -10.017385 -10.017385 0.0067884063 0.0066448634 0.024218129 -0.010497773 -10.017385 0 1695100 -10.017385 -10.017385 -0.0042700958 -0.0098047362 -0.0070280657 0.0040225146 -10.017385 0 1695200 -10.017385 -10.017385 0.00080747516 0.0017739488 0.00044308487 0.00020539185 -10.017385 0 1695300 -10.017385 -10.017385 -1.4975947e-05 -1.2257498e-05 -1.2456065e-05 -2.0214278e-05 -10.017385 0 1695400 -10.017385 -10.017385 -3.2954295e-05 3.3265889e-05 0.00010707208 -0.00023920085 -10.017385 0 1695473 -10.017385 -10.017385 -8.5849349e-05 -8.4268531e-05 -0.00010555408 -6.7725433e-05 -10.017385 0 Loop time of 6.85191 on 1 procs for 878 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 = -10.0173766871 -10.017385041 -10.017385041 Force two-norm initial, final = 0.011813 3.9642e-07 Force max component initial, final = 0.0104853 2.76561e-07 Final line search alpha, max atom move = 1 2.76561e-07 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6472 | 6.6472 | 6.6472 | 0.0 | 97.01 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.04 Comm | 0.048574 | 0.048574 | 0.048574 | 0.0 | 0.71 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.02 Other | | 0.1524 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 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 : 1695473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695473 -10.018995 -10.018995 -3.0744013 2.3266512 -3.2539447 -8.2959103 -10.018995 0 1695500 -10.019029 -10.019029 0.15968304 0.066759535 0.14173499 0.2705546 -10.019029 0 1695600 -10.019032 -10.019032 -0.010108784 -0.0073365599 -0.023511816 0.00052202279 -10.019032 0 1695700 -10.019032 -10.019032 0.009010268 0.012195797 0.026261959 -0.011426952 -10.019032 0 1695800 -10.019032 -10.019032 0.0010634431 -0.01566237 -0.019141299 0.037993998 -10.019032 0 1695900 -10.019032 -10.019032 -0.0016743463 0.0016562814 -0.00044949231 -0.006229828 -10.019032 0 1696000 -10.019032 -10.019032 -0.00038374157 0.00017491018 -0.00015715315 -0.0011689817 -10.019032 0 1696100 -10.019032 -10.019032 -0.0014779563 -0.00056117276 -0.0012004251 -0.0026722711 -10.019032 0 1696200 -10.019032 -10.019032 4.0760052e-05 1.897906e-05 -5.395378e-06 0.00010869647 -10.019032 0 1696300 -10.019032 -10.019032 0.00022167244 0.00015687065 0.00012609856 0.00038204813 -10.019032 0 1696400 -10.019032 -10.019032 8.962827e-07 5.6251057e-07 1.4105937e-06 7.1574381e-07 -10.019032 0 1696482 -10.019032 -10.019032 -1.0373607e-07 -1.0073907e-07 -9.6025039e-08 -1.144441e-07 -10.019032 0 Loop time of 7.91387 on 1 procs for 1009 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0189946338 -10.0190319396 -10.0190319396 Force two-norm initial, final = 0.0246216 4.89991e-10 Force max component initial, final = 0.0217358 2.99857e-10 Final line search alpha, max atom move = 1 2.99857e-10 Iterations, force evaluations = 1009 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6734 | 7.6734 | 7.6734 | 0.0 | 96.96 Neigh | 0.0085356 | 0.0085356 | 0.0085356 | 0.0 | 0.11 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 0.72 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.1737 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 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 : 1696482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696482 -10.02139 -10.02139 -4.6880634 3.2655814 -5.0113598 -12.318412 -10.02139 0 1696500 -10.021462 -10.021462 -0.17471049 -0.13115299 -0.019947952 -0.37303054 -10.021462 0 1696600 -10.021472 -10.021472 -0.014827197 -0.013361504 -0.02395537 -0.0071647165 -10.021472 0 1696700 -10.021472 -10.021472 -0.0082469761 -0.0092899916 -0.0075764632 -0.0078744736 -10.021472 0 1696800 -10.021472 -10.021472 0.0010331465 0.0022470053 0.001466642 -0.00061420781 -10.021472 0 1696815 -10.021472 -10.021472 -6.024755e-05 1.4590397e-05 2.9568617e-05 -0.00022490166 -10.021472 0 Loop time of 2.5627 on 1 procs for 333 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0213897911 -10.0214723355 -10.0214723355 Force two-norm initial, final = 0.0365899 9.02512e-07 Force max component initial, final = 0.0322715 5.89207e-07 Final line search alpha, max atom move = 1 5.89207e-07 Iterations, force evaluations = 333 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4716 | 2.4716 | 2.4716 | 0.0 | 96.44 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 0.54 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Other | | 0.05726 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 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 : 1696815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696815 -10.024427 -10.024427 -5.7219874 4.6394518 -6.6344931 -15.170921 -10.024427 0 1696900 -10.024552 -10.024552 -0.80278033 0.85926695 -1.0167237 -2.2508842 -10.024552 0 1697000 -10.024557 -10.024557 -0.017960634 -0.010020592 -0.015631402 -0.028229909 -10.024557 0 1697100 -10.024557 -10.024557 -0.014142946 -0.027076123 -0.01900709 0.0036543748 -10.024557 0 1697200 -10.024557 -10.024557 0.0037842248 0.0058366739 0.0029223311 0.0025936695 -10.024557 0 1697300 -10.024557 -10.024557 -0.0009741766 -0.0011199685 -0.00084643338 -0.00095612791 -10.024557 0 1697400 -10.024557 -10.024557 1.1752514e-05 1.2873516e-05 1.4347183e-05 8.0368434e-06 -10.024557 0 1697500 -10.024557 -10.024557 -2.3777668e-06 -1.9086403e-06 -3.5707374e-06 -1.6539226e-06 -10.024557 0 1697521 -10.024557 -10.024557 -1.3926096e-08 -1.4165034e-08 -1.0715495e-08 -1.6897759e-08 -10.024557 0 Loop time of 5.53444 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0244272113 -10.0245566068 -10.0245566068 Force two-norm initial, final = 0.0459319 2.46711e-09 Force max component initial, final = 0.0397376 4.77966e-10 Final line search alpha, max atom move = 0.5 2.38983e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.359 | 5.359 | 5.359 | 0.0 | 96.83 Neigh | 0.011651 | 0.011651 | 0.011651 | 0.0 | 0.21 Comm | 0.040881 | 0.040881 | 0.040881 | 0.0 | 0.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.02 Other | | 0.1218 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697521 -10.027839 -10.027839 -6.3139849 5.9973384 -8.2072807 -16.732012 -10.027839 0 1697600 -10.027999 -10.027999 0.12263367 0.11025348 0.14207113 0.11557639 -10.027999 0 1697700 -10.027999 -10.027999 0.0039222225 0.059461049 -0.031686868 -0.016007514 -10.027999 0 1697800 -10.028 -10.028 0.0075551004 -0.013684878 0.025290171 0.011060008 -10.028 0 1697900 -10.028 -10.028 0.012677327 0.024621728 0.002477508 0.010932744 -10.028 0 1698000 -10.028 -10.028 0.0010974216 0.00066066156 0.0016400524 0.00099155082 -10.028 0 1698100 -10.028 -10.028 0.0036851754 0.0013550285 0.007065642 0.0026348557 -10.028 0 1698200 -10.028 -10.028 0.00021473931 0.00030618077 0.00015220039 0.00018583676 -10.028 0 1698300 -10.028 -10.028 1.0772087e-05 5.6828667e-06 5.5777166e-06 2.1055678e-05 -10.028 0 1698312 -10.028 -10.028 -2.9950392e-05 -4.9097781e-05 -8.0419911e-05 3.9666515e-05 -10.028 0 Loop time of 6.13728 on 1 procs for 791 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 = -10.0278386889 -10.0279995567 -10.0279995567 Force two-norm initial, final = 0.0522349 2.71323e-07 Force max component initial, final = 0.0438176 2.10576e-07 Final line search alpha, max atom move = 1 2.10576e-07 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9469 | 5.9469 | 5.9469 | 0.0 | 96.90 Neigh | 0.010204 | 0.010204 | 0.010204 | 0.0 | 0.17 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.72 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.02 Other | | 0.1351 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 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 : 1698312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698312 -10.031176 -10.031176 -6.0626168 7.4581214 -9.5744998 -16.071472 -10.031176 0 1698400 -10.031327 -10.031327 0.63284778 0.60375062 1.1425146 0.15227813 -10.031327 0 1698500 -10.031329 -10.031329 0.04056399 -0.01093989 0.0016765644 0.13095529 -10.031329 0 1698600 -10.031329 -10.031329 0.0046445662 0.015474546 0.014357291 -0.015898138 -10.031329 0 1698700 -10.031329 -10.031329 0.012816783 -0.022539725 0.0574771 0.0035129751 -10.031329 0 1698800 -10.031329 -10.031329 0.00045484275 0.0016112086 -0.0005925042 0.00034582387 -10.031329 0 1698900 -10.031329 -10.031329 -0.00065040663 -0.0013386329 -0.00037036008 -0.00024222691 -10.031329 0 1699000 -10.031329 -10.031329 2.8325647e-06 6.5241461e-06 -2.4959891e-06 4.469537e-06 -10.031329 0 1699023 -10.031329 -10.031329 -5.4161603e-09 1.1476151e-06 -1.9265386e-06 7.6267501e-07 -10.031329 0 Loop time of 5.5167 on 1 procs for 711 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 = -10.0311762205 -10.0313288732 -10.0313288732 Force two-norm initial, final = 0.0536081 7.86586e-09 Force max component initial, final = 0.0420784 5.04373e-09 Final line search alpha, max atom move = 0.5 2.52186e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3436 | 5.3436 | 5.3436 | 0.0 | 96.86 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 0.20 Comm | 0.039429 | 0.039429 | 0.039429 | 0.0 | 0.71 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.02 Other | | 0.1218 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48595 ave 48595 max 48595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48595 Ave neighs/atom = 418.922 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 : 1699023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699023 -10.033749 -10.033749 -4.7336202 8.834125 -10.564955 -12.470031 -10.033749 0 1699100 -10.033838 -10.033838 0.10214504 -0.099288821 0.23849282 0.16723112 -10.033838 0 1699200 -10.03384 -10.03384 0.039749916 0.065702916 0.052069161 0.0014776706 -10.03384 0 1699300 -10.03384 -10.03384 0.055005958 0.10442873 0.0010159286 0.059573217 -10.03384 0 1699400 -10.03384 -10.03384 -0.074009573 -0.086678897 -0.064474865 -0.070874959 -10.03384 0 1699500 -10.03384 -10.03384 0.0084928805 0.01337708 0.0064241849 0.0056773764 -10.03384 0 1699600 -10.03384 -10.03384 -0.0014941973 -0.0013595729 -0.0022904262 -0.00083259264 -10.03384 0 1699659 -10.03384 -10.03384 0.00041052809 9.0156668e-05 0.0005044198 0.00063700781 -10.03384 0 Loop time of 4.9732 on 1 procs for 636 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0337487256 -10.0338402501 -10.0338402501 Force two-norm initial, final = 0.0491874 2.21136e-06 Force max component initial, final = 0.0326421 1.66754e-06 Final line search alpha, max atom move = 1 1.66754e-06 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8163 | 4.8163 | 4.8163 | 0.0 | 96.84 Neigh | 0.011571 | 0.011571 | 0.011571 | 0.0 | 0.23 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 0.71 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.1089 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48611 ave 48611 max 48611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48611 Ave neighs/atom = 419.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699659 -10.03462 -10.03462 -1.48853 10.283773 -10.838439 -3.9109244 -10.03462 0 1699700 -10.034635 -10.034635 0.21083006 0.10595564 0.0037873849 0.52274715 -10.034635 0 1699800 -10.034636 -10.034636 -0.056140256 -0.11668167 0.027507812 -0.079246909 -10.034636 0 1699900 -10.034636 -10.034636 0.0018780511 -0.010802937 -0.0057093246 0.022146415 -10.034636 0 1700000 -10.034636 -10.034636 0.00053479406 -0.0052569977 0.0062683367 0.00059304324 -10.034636 0 1700100 -10.034636 -10.034636 -0.0011246519 0.0060823777 -0.0022147892 -0.0072415444 -10.034636 0 1700200 -10.034636 -10.034636 -0.0012587887 -0.0032054706 0.00025478081 -0.00082567628 -10.034636 0 1700243 -10.034636 -10.034636 0.0018539692 0.0019704991 0.0018662606 0.0017251479 -10.034636 0 Loop time of 4.49431 on 1 procs for 584 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0346199773 -10.0346360434 -10.0346360434 Force two-norm initial, final = 0.040491 8.43066e-06 Force max component initial, final = 0.0283667 5.15557e-06 Final line search alpha, max atom move = 1 5.15557e-06 Iterations, force evaluations = 584 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3608 | 4.3608 | 4.3608 | 0.0 | 97.03 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.04 Comm | 0.031893 | 0.031893 | 0.031893 | 0.0 | 0.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.02 Other | | 0.09876 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 1700243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700243 -10.032878 -10.032878 3.3183905 11.284506 -10.128319 8.7989843 -10.032878 0 1700300 -10.032926 -10.032926 0.067057202 0.48382743 -0.092293215 -0.19036261 -10.032926 0 1700400 -10.032927 -10.032927 -0.0051000782 -0.013795484 0.020063002 -0.021567752 -10.032927 0 1700500 -10.032927 -10.032927 -0.010893024 0.013697244 -0.015167525 -0.031208792 -10.032927 0 1700600 -10.032927 -10.032927 1.3016505e-06 9.9307602e-06 3.624391e-06 -9.6501998e-06 -10.032927 0 1700601 -10.032927 -10.032927 1.3016505e-06 9.9307602e-06 3.624391e-06 -9.6501998e-06 -10.032927 0 Loop time of 2.83409 on 1 procs for 358 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0328784057 -10.0329269229 -10.0329269229 Force two-norm initial, final = 0.0461935 2.98648e-07 Force max component initial, final = 0.0295327 5.70803e-08 Final line search alpha, max atom move = 0.5 2.85401e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7481 | 2.7481 | 2.7481 | 0.0 | 96.97 Neigh | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.08 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 0.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Other | | 0.06317 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 1700601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700601 -10.028158 -10.028158 9.0479723 11.168737 -8.5118081 24.486988 -10.028158 0 1700700 -10.02846 -10.02846 0.18575143 0.20096532 0.41405207 -0.057763102 -10.02846 0 1700800 -10.02846 -10.02846 -0.0097995869 0.0018326363 0.052951911 -0.084183308 -10.02846 0 1700900 -10.02846 -10.02846 -0.011582413 -0.016560402 -0.0085371262 -0.0096497104 -10.02846 0 1701000 -10.02846 -10.02846 -0.0012656833 0.008975435 -0.0087030323 -0.0040694524 -10.02846 0 1701100 -10.02846 -10.02846 -0.00011264495 0.00015425969 -0.00029171197 -0.00020048257 -10.02846 0 1701200 -10.02846 -10.02846 -0.0001018599 -4.9427147e-05 -0.00011576775 -0.0001403848 -10.02846 0 1701300 -10.02846 -10.02846 -6.5127471e-06 -5.2828704e-06 -5.6122098e-06 -8.6431612e-06 -10.02846 0 1701400 -10.02846 -10.02846 -5.5804965e-07 -2.6813998e-06 -2.6013385e-06 3.6085893e-06 -10.02846 0 1701402 -10.02846 -10.02846 6.4641232e-07 7.4130521e-07 7.3234261e-07 4.6558914e-07 -10.02846 0 Loop time of 6.33893 on 1 procs for 801 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281578773 -10.028460154 -10.028460154 Force two-norm initial, final = 0.0753305 3.73918e-09 Force max component initial, final = 0.0640916 1.94056e-09 Final line search alpha, max atom move = 1 1.94056e-09 Iterations, force evaluations = 801 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1346 | 6.1346 | 6.1346 | 0.0 | 96.78 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 0.28 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 0.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.02 Other | | 0.1391 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 16 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701402 -10.020994 -10.020994 14.073777 9.6894039 -6.4216831 38.953611 -10.020994 0 1701500 -10.021701 -10.021701 0.73781322 -0.303783 1.6099892 0.90723351 -10.021701 0 1701600 -10.021706 -10.021706 -0.22717583 -0.34626826 -0.3951519 0.059892648 -10.021706 0 1701700 -10.021708 -10.021708 -0.061706293 0.10006186 -0.38049086 0.095310123 -10.021708 0 1701800 -10.02171 -10.02171 0.0057268696 0.032280406 -0.019501248 0.0044014508 -10.02171 0 1701900 -10.02171 -10.02171 -0.01700368 -0.026965974 0.0081559002 -0.032200967 -10.02171 0 1702000 -10.02171 -10.02171 -0.0019943962 -0.0027207935 -0.00039271541 -0.0028696796 -10.02171 0 1702100 -10.02171 -10.02171 -0.00017638238 -0.0013162965 -0.00011170277 0.00089885214 -10.02171 0 1702119 -10.02171 -10.02171 -1.6793979e-05 -4.4710751e-05 -3.7375482e-05 3.1704296e-05 -10.02171 0 Loop time of 5.60107 on 1 procs for 717 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 = -10.0209942141 -10.0217101093 -10.0217101093 Force two-norm initial, final = 0.108945 2.58172e-07 Force max component initial, final = 0.101985 1.17108e-07 Final line search alpha, max atom move = 0.5 5.8554e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4167 | 5.4167 | 5.4167 | 0.0 | 96.71 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 0.34 Comm | 0.041296 | 0.041296 | 0.041296 | 0.0 | 0.74 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.1228 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 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 : 1702119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702119 -10.012517 -10.012517 17.277277 7.2876836 -4.3677063 48.911855 -10.012517 0 1702200 -10.013574 -10.013574 -0.61501613 2.5320339 -1.8994118 -2.4776705 -10.013574 0 1702300 -10.013593 -10.013593 0.0095110705 0.030940829 0.039721763 -0.04212938 -10.013593 0 1702400 -10.013593 -10.013593 -0.018454014 0.060722483 -0.017866413 -0.098218111 -10.013593 0 1702500 -10.013594 -10.013594 0.0059321487 0.0020570768 0.019773729 -0.0040343602 -10.013594 0 1702600 -10.013594 -10.013594 0.0087163651 0.0083454624 0.010306134 0.0074974986 -10.013594 0 1702700 -10.013594 -10.013594 0.002682194 0.0047274962 0.0021389072 0.0011801787 -10.013594 0 1702800 -10.013594 -10.013594 1.2933817e-05 3.1448055e-05 3.4771591e-05 -2.7418196e-05 -10.013594 0 1702825 -10.013594 -10.013594 -2.6908467e-07 -7.1410031e-06 -2.0217207e-05 2.6550956e-05 -10.013594 0 Loop time of 5.58031 on 1 procs for 706 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 = -10.0125172976 -10.0135936059 -10.0135936059 Force two-norm initial, final = 0.133236 3.18893e-07 Force max component initial, final = 0.128113 6.95357e-08 Final line search alpha, max atom move = 0.5 3.47678e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3939 | 5.3939 | 5.3939 | 0.0 | 96.66 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 0.42 Comm | 0.040724 | 0.040724 | 0.040724 | 0.0 | 0.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.02 Other | | 0.1214 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1702825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702825 -10.003802 -10.003802 18.687488 4.7898427 -2.6853581 53.957981 -10.003802 0 1702900 -10.005032 -10.005032 -0.11407539 -0.15784006 0.0443427 -0.22872881 -10.005032 0 1703000 -10.005047 -10.005047 0.10203491 0.12460765 0.12829617 0.053200898 -10.005047 0 1703100 -10.005048 -10.005048 0.045548009 -0.066399312 0.1120273 0.091016035 -10.005048 0 1703200 -10.005048 -10.005048 0.0001619909 0.0047180126 -0.0035365696 -0.00069547033 -10.005048 0 1703300 -10.005048 -10.005048 0.0041503335 0.015243342 -0.0015686662 -0.0012236756 -10.005048 0 1703400 -10.005048 -10.005048 -0.0025261921 -0.0021254679 -0.0017440338 -0.0037090746 -10.005048 0 1703500 -10.005048 -10.005048 0.00037502602 -0.00058014795 0.0014256076 0.00027961842 -10.005048 0 1703537 -10.005048 -10.005048 9.6865609e-06 9.8126361e-06 1.1409904e-05 7.8371426e-06 -10.005048 0 Loop time of 5.49601 on 1 procs for 712 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 = -10.0038019299 -10.0050477656 -10.0050477656 Force two-norm initial, final = 0.145576 2.58869e-07 Force max component initial, final = 0.14141 6.37003e-08 Final line search alpha, max atom move = 0.5 3.18502e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2891 | 5.2891 | 5.2891 | 0.0 | 96.24 Neigh | 0.045197 | 0.045197 | 0.045197 | 0.0 | 0.82 Comm | 0.041333 | 0.041333 | 0.041333 | 0.0 | 0.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.02 Other | | 0.1193 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48449 ave 48449 max 48449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48449 Ave neighs/atom = 417.664 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 : 1703537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703537 -9.9955144 -9.9955144 18.314539 2.3157234 -1.5457572 54.173651 -9.9955144 0 1703600 -9.9967114 -9.9967114 -0.10466354 0.017279932 -0.35857242 0.02730188 -9.9967114 0 1703700 -9.9967338 -9.9967338 -0.26119677 -0.37310561 -0.32027257 -0.090212146 -9.9967338 0 1703800 -9.9967359 -9.9967359 0.26029179 0.47596276 0.035360666 0.26955194 -9.9967359 0 1703900 -9.9967389 -9.9967389 -0.080720303 -0.08018195 -0.07283587 -0.089143088 -9.9967389 0 1704000 -9.99674 -9.99674 -0.014908464 0.037619905 -0.025606486 -0.056738812 -9.99674 0 1704100 -9.99674 -9.99674 -0.0008346953 -0.0017298031 -0.0014134024 0.00063911959 -9.99674 0 1704200 -9.99674 -9.99674 0.0011479221 0.0018105869 0.0010153783 0.000617801 -9.99674 0 1704300 -9.99674 -9.99674 6.2241344e-05 0.00018965268 1.5205624e-05 -1.8134276e-05 -9.99674 0 1704400 -9.99674 -9.99674 6.5622419e-07 8.3936483e-07 -2.1631509e-07 1.3456228e-06 -9.99674 0 1704459 -9.99674 -9.99674 -7.9793217e-08 8.5132192e-08 -2.3203232e-07 -9.2479518e-08 -9.99674 0 Loop time of 7.24448 on 1 procs for 922 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99551437522 -9.99673997416 -9.99673997416 Force two-norm initial, final = 0.145607 7.07018e-10 Force max component initial, final = 0.142063 6.08831e-10 Final line search alpha, max atom move = 1 6.08831e-10 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9947 | 6.9947 | 6.9947 | 0.0 | 96.55 Neigh | 0.035021 | 0.035021 | 0.035021 | 0.0 | 0.48 Comm | 0.054673 | 0.054673 | 0.054673 | 0.0 | 0.75 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.1587 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 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 : 1704459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704459 -9.987987 -9.987987 17.038062 0.48295195 -0.7706064 51.401839 -9.987987 0 1704500 -9.9890247 -9.9890247 0.32551736 0.17962993 0.35691612 0.44000602 -9.9890247 0 1704600 -9.9890752 -9.9890752 0.0095601088 0.040205929 0.02652357 -0.038049173 -9.9890752 0 1704700 -9.989076 -9.989076 -0.051813075 -0.047016775 0.041917107 -0.15033956 -9.989076 0 1704800 -9.9890761 -9.9890761 -0.018678693 -0.012853806 -0.019708908 -0.023473366 -9.9890761 0 1704900 -9.9890761 -9.9890761 -4.6217038e-05 -0.00074501743 7.3007949e-05 0.00053335837 -9.9890761 0 1705000 -9.9890761 -9.9890761 -5.357649e-05 -0.0002187252 -3.0002431e-05 8.7998165e-05 -9.9890761 0 1705100 -9.9890761 -9.9890761 -1.7248474e-05 -3.5477572e-05 -1.4953845e-05 -1.3140038e-06 -9.9890761 0 1705165 -9.9890761 -9.9890761 1.4336424e-09 2.2668233e-09 -2.1720519e-10 2.2513091e-09 -9.9890761 0 Loop time of 5.56533 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98798700715 -9.98907607934 -9.98907607934 Force two-norm initial, final = 0.13798 5.37823e-10 Force max component initial, final = 0.13488 1.35968e-10 Final line search alpha, max atom move = 0.5 6.7984e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3685 | 5.3685 | 5.3685 | 0.0 | 96.46 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 0.57 Comm | 0.042125 | 0.042125 | 0.042125 | 0.0 | 0.76 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.02 Other | | 0.122 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 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 : 1705165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705165 -9.9813648 -9.9813648 15.166276 -0.98522196 -0.27152518 46.755574 -9.9813648 0 1705200 -9.9822143 -9.9822143 3.9918717 3.7862869 7.125959 1.0633692 -9.9822143 0 1705300 -9.9822527 -9.9822527 -0.39415153 -0.61171821 -0.84057728 0.26984089 -9.9822527 0 1705400 -9.9822587 -9.9822587 -0.043328701 -0.39007062 0.15864035 0.10144417 -9.9822587 0 1705500 -9.982261 -9.982261 -0.10272626 0.1272604 -0.42269934 -0.012739831 -9.982261 0 1705600 -9.9822621 -9.9822621 -0.015605513 -0.062260514 -0.0016863529 0.017130327 -9.9822621 0 1705700 -9.9822621 -9.9822621 -0.00079372072 0.0019574699 -0.0035669547 -0.00077167729 -9.9822621 0 1705800 -9.9822621 -9.9822621 0.00016571137 -0.0010672888 0.00029717324 0.0012672496 -9.9822621 0 1705875 -9.9822621 -9.9822621 3.6605348e-07 -1.3445595e-06 1.6583948e-06 7.8432514e-07 -9.9822621 0 Loop time of 5.55256 on 1 procs for 710 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 = -9.98136482388 -9.98226212978 -9.98226212978 Force two-norm initial, final = 0.125508 1.99491e-07 Force max component initial, final = 0.122765 5.27102e-08 Final line search alpha, max atom move = 0.5 2.63551e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3599 | 5.3599 | 5.3599 | 0.0 | 96.53 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 0.52 Comm | 0.04122 | 0.04122 | 0.04122 | 0.0 | 0.74 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.02 Other | | 0.1216 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 1705875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705875 -9.9756587 -9.9756587 13.133755 -1.5997288 -0.10620876 41.107202 -9.9756587 0 1705900 -9.9762911 -9.9762911 5.1925139 0.56408097 8.4994226 6.5140383 -9.9762911 0 1706000 -9.9763551 -9.9763551 0.061623443 0.05719802 0.1284032 -0.00073089448 -9.9763551 0 1706100 -9.9763562 -9.9763562 0.013708769 0.072211742 -0.011039511 -0.020045923 -9.9763562 0 1706200 -9.9763563 -9.9763563 0.0026494338 -0.041113725 0.027122667 0.021939359 -9.9763563 0 1706300 -9.9763563 -9.9763563 -0.022079576 -0.095357073 0.089448547 -0.060330201 -9.9763563 0 1706400 -9.9763563 -9.9763563 0.00029519018 0.00037458286 0.0006847402 -0.00017375253 -9.9763563 0 1706500 -9.9763563 -9.9763563 -9.9322076e-06 1.4736363e-06 -2.1294584e-05 -9.9756748e-06 -9.9763563 0 1706581 -9.9763563 -9.9763563 -4.0216969e-10 -1.2818861e-09 4.3486843e-09 -4.2733072e-09 -9.9763563 0 Loop time of 5.50783 on 1 procs for 706 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 = -9.97565870465 -9.97635631372 -9.97635631372 Force two-norm initial, final = 0.110408 3.06005e-09 Force max component initial, final = 0.107998 7.01234e-10 Final line search alpha, max atom move = 0.5 3.50617e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3178 | 5.3178 | 5.3178 | 0.0 | 96.55 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 0.49 Comm | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.74 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.02 Other | | 0.1212 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48304 ave 48304 max 48304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48304 Ave neighs/atom = 416.414 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 : 1706581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706581 -9.9708262 -9.9708262 11.223383 -1.7970796 0.029128752 35.438099 -9.9708262 0 1706600 -9.9712704 -9.9712704 2.3048592 1.3816669 0.16195232 5.3709583 -9.9712704 0 1706700 -9.971344 -9.971344 0.4860556 0.38576509 1.1601049 -0.087703233 -9.971344 0 1706800 -9.9713458 -9.9713458 0.032357773 0.057703581 0.059979852 -0.020610115 -9.9713458 0 1706900 -9.9713459 -9.9713459 -0.00014649863 -0.0072962529 -0.011675627 0.018532384 -9.9713459 0 1706963 -9.9713459 -9.9713459 -0.00054365584 -0.00021349408 -0.00081769419 -0.00059977925 -9.9713459 0 Loop time of 3.02348 on 1 procs for 382 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 = -9.97082624114 -9.97134585508 -9.97134585508 Force two-norm initial, final = 0.0952155 2.90855e-06 Force max component initial, final = 0.0931524 2.15027e-06 Final line search alpha, max atom move = 1 2.15027e-06 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9038 | 2.9038 | 2.9038 | 0.0 | 96.04 Neigh | 0.029362 | 0.029362 | 0.029362 | 0.0 | 0.97 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 0.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.01 Other | | 0.06639 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1706963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706963 -9.9668284 -9.9668284 9.2750349 -1.8587321 0.092007889 29.591829 -9.9668284 0 1707000 -9.96717 -9.96717 -1.1535438 -2.9151245 -4.926693 4.3811861 -9.96717 0 1707100 -9.967194 -9.967194 0.0020385035 -0.018393428 0.029382374 -0.0048734363 -9.967194 0 1707200 -9.9671943 -9.9671943 0.06459556 0.059952687 0.066986693 0.066847299 -9.9671943 0 1707300 -9.9671944 -9.9671944 0.0075638664 0.0067600219 -0.0037013726 0.01963295 -9.9671944 0 1707400 -9.9671945 -9.9671945 0.015453921 0.023508274 0.0083137062 0.014539782 -9.9671945 0 1707500 -9.9671945 -9.9671945 0.0007088273 0.0010439182 0.00027196883 0.00081059486 -9.9671945 0 1707600 -9.9671945 -9.9671945 7.9150808e-05 0.00010562415 6.7071021e-05 6.4757247e-05 -9.9671945 0 1707669 -9.9671945 -9.9671945 -2.1453272e-08 -4.2840857e-08 -1.0523199e-07 8.3713032e-08 -9.9671945 0 Loop time of 5.52124 on 1 procs for 706 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 = -9.96682844218 -9.96719446584 -9.96719446584 Force two-norm initial, final = 0.0795605 2.23599e-08 Force max component initial, final = 0.0778211 4.78753e-09 Final line search alpha, max atom move = 0.5 2.39376e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3391 | 5.3391 | 5.3391 | 0.0 | 96.70 Neigh | 0.019117 | 0.019117 | 0.019117 | 0.0 | 0.35 Comm | 0.040337 | 0.040337 | 0.040337 | 0.0 | 0.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.01 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1707669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707669 -9.9636143 -9.9636143 7.4574225 -1.6768019 0.16046356 23.888606 -9.9636143 0 1707700 -9.9638336 -9.9638336 0.95867423 1.2066823 1.0478954 0.62144505 -9.9638336 0 1707800 -9.9638514 -9.9638514 0.06024868 1.3882911 -0.98119401 -0.22635109 -9.9638514 0 1707900 -9.9638543 -9.9638543 0.14611216 0.1595805 -0.10393723 0.38269321 -9.9638543 0 1708000 -9.9638553 -9.9638553 -0.0061213707 -0.1366305 -0.029395704 0.1476621 -9.9638553 0 1708100 -9.9638558 -9.9638558 0.00064871396 -0.0053967935 0.011845325 -0.0045023892 -9.9638558 0 1708200 -9.9638558 -9.9638558 0.0011575936 0.0010988268 0.0020837277 0.00029022647 -9.9638558 0 1708300 -9.9638558 -9.9638558 -0.00073043036 -0.0011441516 0.00029674979 -0.0013438892 -9.9638558 0 1708400 -9.9638558 -9.9638558 3.4297994e-06 3.6964546e-05 -4.1173958e-05 1.449881e-05 -9.9638558 0 1708471 -9.9638558 -9.9638558 -6.5812758e-08 1.0593614e-06 -1.429359e-06 1.7255933e-07 -9.9638558 0 Loop time of 6.19615 on 1 procs for 802 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 = -9.96361434384 -9.9638558199 -9.9638558199 Force two-norm initial, final = 0.064259 1.83533e-08 Force max component initial, final = 0.0628476 6.02594e-09 Final line search alpha, max atom move = 0.5 3.01297e-09 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0048 | 6.0048 | 6.0048 | 0.0 | 96.91 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 0.18 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.73 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.1338 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1708471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708471 -9.9611446 -9.9611446 5.5457609 -1.6993444 0.057941162 18.278686 -9.9611446 0 1708500 -9.9612748 -9.9612748 0.23593345 0.018019141 0.14298799 0.54679323 -9.9612748 0 1708600 -9.9612852 -9.9612852 -0.24825162 -0.2941729 -0.057859719 -0.39272224 -9.9612852 0 1708700 -9.9612864 -9.9612864 0.033517284 0.10429753 0.096320348 -0.10006602 -9.9612864 0 1708800 -9.9612876 -9.9612876 -0.025891482 -0.20464177 -0.12809357 0.2550609 -9.9612876 0 1708900 -9.9612886 -9.9612886 0.13568513 0.082260279 0.087842973 0.23695213 -9.9612886 0 1709000 -9.9612887 -9.9612887 -0.004709469 -0.050358956 -0.018445856 0.054676405 -9.9612887 0 1709100 -9.9612887 -9.9612887 -0.016984109 -0.021879236 -0.017795264 -0.011277828 -9.9612887 0 1709200 -9.9612887 -9.9612887 0.013635206 0.015654901 0.013105347 0.012145369 -9.9612887 0 1709300 -9.9612887 -9.9612887 -9.1080181e-05 -0.00085350122 0.00050754082 7.2719861e-05 -9.9612887 0 1709400 -9.9612887 -9.9612887 -0.00038319199 -0.00030099232 -0.00049946779 -0.00034911587 -9.9612887 0 1709500 -9.9612887 -9.9612887 0.00011238826 0.00031031474 -3.585779e-05 6.2707841e-05 -9.9612887 0 1709533 -9.9612887 -9.9612887 5.3236731e-08 1.9660637e-05 -2.5397059e-05 5.896133e-06 -9.9612887 0 Loop time of 8.23168 on 1 procs for 1062 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 = -9.96114462939 -9.96128866328 -9.96128866328 Force two-norm initial, final = 0.0492632 9.17189e-08 Force max component initial, final = 0.0481045 6.68533e-08 Final line search alpha, max atom move = 0.5 3.34266e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9739 | 7.9739 | 7.9739 | 0.0 | 96.87 Neigh | 0.013508 | 0.013508 | 0.013508 | 0.0 | 0.16 Comm | 0.060325 | 0.060325 | 0.060325 | 0.0 | 0.73 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.02 Other | | 0.1824 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1709533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709533 -9.9593839 -9.9593839 4.084698 -0.94125985 0.099839303 13.095515 -9.9593839 0 1709600 -9.9594555 -9.9594555 0.38698181 0.58907305 0.22892844 0.34294394 -9.9594555 0 1709700 -9.959458 -9.959458 0.086874979 0.058237889 -0.14465177 0.34703882 -9.959458 0 1709800 -9.9594584 -9.9594584 -0.10783328 -0.24030503 -0.040464092 -0.042730728 -9.9594584 0 1709900 -9.9594585 -9.9594585 0.014086409 0.064656295 -0.023551301 0.0011542329 -9.9594585 0 1710000 -9.9594586 -9.9594586 -0.0042932622 -0.010164714 0.0013240532 -0.004039126 -9.9594586 0 1710100 -9.9594586 -9.9594586 0.0036394089 0.0080868361 0.0015477905 0.0012836 -9.9594586 0 1710200 -9.9594586 -9.9594586 -4.3213727e-05 -7.5578329e-05 -4.6350936e-05 -7.7119165e-06 -9.9594586 0 1710214 -9.9594586 -9.9594586 -1.3415997e-05 -1.5741595e-05 2.2716255e-05 -4.7222651e-05 -9.9594586 0 Loop time of 5.25245 on 1 procs for 681 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95938388247 -9.95945857524 -9.95945857524 Force two-norm initial, final = 0.0352318 1.85576e-07 Force max component initial, final = 0.0344726 1.2431e-07 Final line search alpha, max atom move = 1 1.2431e-07 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0915 | 5.0915 | 5.0915 | 0.0 | 96.94 Neigh | 0.0069699 | 0.0069699 | 0.0069699 | 0.0 | 0.13 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 0.71 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.1154 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48208 ave 48208 max 48208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48208 Ave neighs/atom = 415.586 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 : 1710214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710214 -9.9583002 -9.9583002 2.5170099 -0.52764938 0.0011865517 8.0774924 -9.9583002 0 1710300 -9.9583285 -9.9583285 -0.057784777 0.16669286 -0.19599217 -0.14405501 -9.9583285 0 1710400 -9.9583287 -9.9583287 -0.0052371884 0.0064983315 -0.0014351493 -0.020774747 -9.9583287 0 1710500 -9.9583287 -9.9583287 -0.0020580557 -0.0022936285 -0.0011799571 -0.0027005814 -9.9583287 0 1710600 -9.9583287 -9.9583287 0.0024287803 0.0023194601 0.0030872759 0.0018796049 -9.9583287 0 1710700 -9.9583287 -9.9583287 0.000177039 -0.00012210186 8.2367616e-05 0.00057085125 -9.9583287 0 1710706 -9.9583287 -9.9583287 -0.00010305606 -6.043539e-05 -0.00011716216 -0.00013157063 -9.9583287 0 Loop time of 3.8483 on 1 procs for 492 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.95830017856 -9.95832874025 -9.95832874025 Force two-norm initial, final = 0.0217146 5.07352e-07 Force max component initial, final = 0.0212672 3.46413e-07 Final line search alpha, max atom move = 1 3.46413e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7286 | 3.7286 | 3.7286 | 0.0 | 96.89 Neigh | 0.0065889 | 0.0065889 | 0.0065889 | 0.0 | 0.17 Comm | 0.02784 | 0.02784 | 0.02784 | 0.0 | 0.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.02 Other | | 0.08456 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1710706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710706 -9.9578881 -9.9578881 0.74839483 -0.52662656 -0.013709328 2.7855204 -9.9578881 0 1710800 -9.957892 -9.957892 0.00057440443 -0.015834193 0.0010205537 0.016536853 -9.957892 0 1710900 -9.9578921 -9.9578921 -0.012589297 -0.044648368 -0.0089418743 0.015822352 -9.9578921 0 1711000 -9.9578921 -9.9578921 0.011376757 -0.0007385593 0.0015167876 0.033352041 -9.9578921 0 1711100 -9.9578921 -9.9578921 -0.00051624385 -0.00087890486 -0.00084283068 0.00017300399 -9.9578921 0 1711200 -9.9578921 -9.9578921 -7.2648953e-05 -0.00020768248 0.00016044572 -0.0001707101 -9.9578921 0 1711300 -9.9578921 -9.9578921 1.5615832e-05 3.637388e-05 1.9436396e-05 -8.962779e-06 -9.9578921 0 1711400 -9.9578921 -9.9578921 9.1984089e-06 3.5651196e-06 1.2791205e-05 1.1238902e-05 -9.9578921 0 1711412 -9.9578921 -9.9578921 -1.3141793e-08 9.145561e-09 -2.8901881e-08 -1.9669058e-08 -9.9578921 0 Loop time of 5.46632 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.957888139 -9.95789211994 -9.95789211994 Force two-norm initial, final = 0.00762996 6.32588e-09 Force max component initial, final = 0.00733485 1.21296e-09 Final line search alpha, max atom move = 0.5 6.06478e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3025 | 5.3025 | 5.3025 | 0.0 | 97.00 Neigh | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.03 Comm | 0.039611 | 0.039611 | 0.039611 | 0.0 | 0.72 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.02 Other | | 0.1215 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1711412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711412 -9.9581311 -9.9581311 -0.31862428 0.23235845 0.18968036 -1.3779116 -9.9581311 0 1711500 -9.9581322 -9.9581322 0.07572142 0.14764995 0.040472975 0.039041334 -9.9581322 0 1711600 -9.9581322 -9.9581322 -0.025633979 -0.043208265 -0.018433654 -0.015260017 -9.9581322 0 1711700 -9.9581322 -9.9581322 0.0029891488 0.0044337591 0.0022885851 0.0022451022 -9.9581322 0 1711800 -9.9581322 -9.9581322 0.0068813121 0.0078854165 0.001912402 0.010846118 -9.9581322 0 1711900 -9.9581322 -9.9581322 3.3259913e-05 0.00010260815 -0.00042381096 0.00042098256 -9.9581322 0 1712000 -9.9581322 -9.9581322 -0.00010260076 8.8045312e-05 -0.00019212517 -0.00020372242 -9.9581322 0 1712100 -9.9581322 -9.9581322 -3.2383699e-05 6.4270781e-05 -0.00010072672 -6.0695154e-05 -9.9581322 0 1712118 -9.9581322 -9.9581322 -2.5643609e-07 -2.6933458e-07 -2.938498e-07 -2.0612389e-07 -9.9581322 0 Loop time of 5.54783 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95813110379 -9.95813224124 -9.95813224124 Force two-norm initial, final = 0.00380918 5.38359e-08 Force max component initial, final = 0.00362846 1.23984e-08 Final line search alpha, max atom move = 0.5 6.19919e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3811 | 5.3811 | 5.3811 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039178 | 0.039178 | 0.039178 | 0.0 | 0.71 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0025773 | 0.0025773 | 0.0025773 | 0.0 | 0.05 Other | | 0.1248 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1712118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712118 -9.9590367 -9.9590367 -1.7740674 0.69366916 0.084073043 -6.0999443 -9.9590367 0 1712200 -9.9590544 -9.9590544 0.095820451 0.17834538 0.11690971 -0.0077937318 -9.9590544 0 1712300 -9.9590548 -9.9590548 -0.0030813225 -0.011830216 0.028905053 -0.026318805 -9.9590548 0 1712400 -9.9590549 -9.9590549 -0.020641759 -0.035480947 -0.021427833 -0.0050164956 -9.9590549 0 1712500 -9.9590549 -9.9590549 -0.00054666624 -0.0014930541 -0.0013152775 0.0011683329 -9.9590549 0 1712600 -9.9590549 -9.9590549 -6.376954e-05 -0.00038991362 -0.00057442086 0.00077302587 -9.9590549 0 1712700 -9.9590549 -9.9590549 3.25741e-07 -1.0407875e-05 -6.2716516e-06 1.7656749e-05 -9.9590549 0 1712800 -9.9590549 -9.9590549 3.7926537e-07 -3.603307e-07 -1.0189263e-06 2.5170531e-06 -9.9590549 0 1712824 -9.9590549 -9.9590549 -1.3901869e-08 -1.6152523e-08 -7.9468035e-09 -1.760628e-08 -9.9590549 0 Loop time of 5.4254 on 1 procs for 706 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 = -9.95903673786 -9.95905489237 -9.95905489237 Force two-norm initial, final = 0.0164914 2.27063e-09 Force max component initial, final = 0.0160627 5.72571e-10 Final line search alpha, max atom move = 0.5 2.86285e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2583 | 5.2583 | 5.2583 | 0.0 | 96.92 Neigh | 0.0044661 | 0.0044661 | 0.0044661 | 0.0 | 0.08 Comm | 0.039018 | 0.039018 | 0.039018 | 0.0 | 0.72 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.02 Other | | 0.1226 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1712824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712824 -9.9606172 -9.9606172 -3.5001105 0.75071792 -0.29474313 -10.956306 -9.9606172 0 1712900 -9.9606718 -9.9606718 -0.081433386 -0.22960706 -0.0090413689 -0.005651727 -9.9606718 0 1713000 -9.9606738 -9.9606738 -0.017685463 -0.062086541 -0.013600316 0.022630469 -9.9606738 0 1713100 -9.960674 -9.960674 0.023103074 0.059691558 0.021068978 -0.011451313 -9.960674 0 1713200 -9.960674 -9.960674 0.0094680621 0.0063091719 0.011858454 0.010236561 -9.960674 0 1713300 -9.960674 -9.960674 0.0010737201 0.001925894 0.0012374881 5.777808e-05 -9.960674 0 1713400 -9.960674 -9.960674 -3.0821143e-05 0.000216441 5.2356758e-05 -0.00036126119 -9.960674 0 1713500 -9.960674 -9.960674 -1.1607228e-05 -1.3743933e-05 -6.7880954e-06 -1.4289656e-05 -9.960674 0 1713530 -9.960674 -9.960674 -1.8969768e-10 -8.3327232e-08 -2.5746971e-08 1.0850511e-07 -9.960674 0 Loop time of 5.49279 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96061719366 -9.96067399352 -9.96067399352 Force two-norm initial, final = 0.0294736 2.64555e-09 Force max component initial, final = 0.0288481 6.57811e-10 Final line search alpha, max atom move = 0.5 3.28906e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3239 | 5.3239 | 5.3239 | 0.0 | 96.92 Neigh | 0.0064275 | 0.0064275 | 0.0064275 | 0.0 | 0.12 Comm | 0.039416 | 0.039416 | 0.039416 | 0.0 | 0.72 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.02 Other | | 0.1219 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1713530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713530 -9.9629034 -9.9629034 -4.776339 1.0973802 -0.079638114 -15.346759 -9.9629034 0 1713600 -9.9630142 -9.9630142 -0.058876553 -0.054856458 -0.042995747 -0.078777453 -9.9630142 0 1713700 -9.9630178 -9.9630178 0.0064795124 0.00087019784 -0.031250922 0.049819262 -9.9630178 0 1713800 -9.963018 -9.963018 -0.013887502 -0.030129938 -0.01191642 0.00038385251 -9.963018 0 1713900 -9.963018 -9.963018 -9.5671388e-05 0.0073561001 -0.0079494015 0.00030628726 -9.963018 0 1714000 -9.963018 -9.963018 -0.0028359225 -0.0028662607 -0.002372277 -0.0032692297 -9.963018 0 1714073 -9.963018 -9.963018 -0.0008010251 -0.0010455592 -0.00095589682 -0.00040161932 -9.963018 0 Loop time of 4.24657 on 1 procs for 543 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 = -9.96290344783 -9.96301803713 -9.96301803713 Force two-norm initial, final = 0.0412879 4.08849e-06 Force max component initial, final = 0.0404013 2.7518e-06 Final line search alpha, max atom move = 1 2.7518e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1066 | 4.1066 | 4.1066 | 0.0 | 96.70 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 0.37 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 0.72 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.02 Other | | 0.09274 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 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 : 1714073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714073 -9.9659272 -9.9659272 -6.1237953 1.4555652 -0.095956567 -19.730994 -9.9659272 0 1714100 -9.966104 -9.966104 -0.066396646 -0.13455741 -0.20770064 0.14306811 -9.966104 0 1714200 -9.966119 -9.966119 -0.14443609 -0.1264088 -0.67461654 0.36771707 -9.966119 0 1714300 -9.9661213 -9.9661213 -0.078507364 -0.23235683 -0.13330862 0.13014335 -9.9661213 0 1714400 -9.9661214 -9.9661214 -0.05803272 -0.11124653 -0.089433197 0.026581568 -9.9661214 0 1714500 -9.9661216 -9.9661216 -0.007601712 -0.0086575194 -0.01634536 0.0021977429 -9.9661216 0 1714600 -9.9661216 -9.9661216 0.04198145 0.025406148 0.05911036 0.041427841 -9.9661216 0 1714700 -9.9661216 -9.9661216 -0.0043145173 -0.0037175532 0.0053208804 -0.014546879 -9.9661216 0 1714785 -9.9661216 -9.9661216 -6.9359786e-06 7.2422603e-07 -1.2182408e-05 -9.3497541e-06 -9.9661216 0 Loop time of 5.54002 on 1 procs for 712 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 = -9.96592721629 -9.96612157865 -9.96612157865 Force two-norm initial, final = 0.0530936 3.04378e-07 Force max component initial, final = 0.0519307 6.21108e-08 Final line search alpha, max atom move = 0.5 3.10554e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3622 | 5.3622 | 5.3622 | 0.0 | 96.79 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.27 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.02 Other | | 0.1212 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714785 -9.9697327 -9.9697327 -7.5168697 1.6032685 -0.050738078 -24.103139 -9.9697327 0 1714800 -9.9699786 -9.9699786 -2.8606311 0.12303996 -9.4925215 0.78758828 -9.9699786 0 1714900 -9.9700281 -9.9700281 -0.0093605088 -0.006792726 -0.0068132026 -0.014475598 -9.9700281 0 1715000 -9.9700283 -9.9700283 -0.0041413654 -0.021436392 0.0030402159 0.0059720803 -9.9700283 0 1715100 -9.9700283 -9.9700283 -1.6044499e-05 0.00019256278 -0.00048797608 0.0002472798 -9.9700283 0 1715200 -9.9700283 -9.9700283 -0.00017684259 8.9880904e-05 0.00018073495 -0.00080114363 -9.9700283 0 1715209 -9.9700283 -9.9700283 8.9924879e-05 5.9624701e-05 9.3041243e-06 0.00020084581 -9.9700283 0 Loop time of 3.3214 on 1 procs for 424 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96973271209 -9.97002830106 -9.97002830106 Force two-norm initial, final = 0.0648239 6.39523e-07 Force max component initial, final = 0.0634183 5.28449e-07 Final line search alpha, max atom move = 0.5 2.64225e-07 Iterations, force evaluations = 424 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2042 | 3.2042 | 3.2042 | 0.0 | 96.47 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.58 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 0.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.01 Other | | 0.07245 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48144 ave 48144 max 48144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48144 Ave neighs/atom = 415.034 Neighbor list builds = 17 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 : 1715209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715209 -9.9743609 -9.9743609 -9.0151201 1.4643077 -0.072882552 -28.436785 -9.9743609 0 1715300 -9.974777 -9.974777 0.16738737 -0.0036102905 0.55514539 -0.049373007 -9.974777 0 1715400 -9.97478 -9.97478 0.004568089 0.18728588 -0.057526013 -0.1160556 -9.97478 0 1715500 -9.974781 -9.974781 -0.019881432 -0.065361999 -0.24271604 0.24843374 -9.974781 0 1715600 -9.9747815 -9.9747815 -0.017570549 -0.059618493 -0.08270549 0.089612336 -9.9747815 0 1715700 -9.9747815 -9.9747815 -0.00012929629 -5.5971682e-05 0.0011720309 -0.0015039481 -9.9747815 0 1715800 -9.9747815 -9.9747815 1.0051715e-06 2.8042552e-06 -7.7284376e-06 7.9396969e-06 -9.9747815 0 1715900 -9.9747815 -9.9747815 2.5686422e-07 6.4026007e-07 6.4432972e-07 -5.1399713e-07 -9.9747815 0 1715915 -9.9747815 -9.9747815 6.6074976e-10 -2.4188625e-08 1.6186246e-08 9.9846281e-09 -9.9747815 0 Loop time of 5.50245 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.97436088621 -9.97478154214 -9.97478154214 Force two-norm initial, final = 0.076409 1.74192e-09 Force max component initial, final = 0.0747926 4.64789e-10 Final line search alpha, max atom move = 0.5 2.32395e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3111 | 5.3111 | 5.3111 | 0.0 | 96.52 Neigh | 0.029792 | 0.029792 | 0.029792 | 0.0 | 0.54 Comm | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.74 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.1196 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1715915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715915 -9.9798569 -9.9798569 -10.351652 1.2281528 0.15065825 -32.433767 -9.9798569 0 1716000 -9.980414 -9.980414 -2.0548364 -1.4046442 -2.0531204 -2.7067445 -9.980414 0 1716100 -9.9804207 -9.9804207 -0.0012937972 0.05148822 -0.031269253 -0.024100359 -9.9804207 0 1716200 -9.9804209 -9.9804209 0.0010493426 -0.00027908827 0.0035457877 -0.00011867178 -9.9804209 0 1716276 -9.9804209 -9.9804209 0.00019876165 0.00036026108 0.0003624045 -0.00012638061 -9.9804209 0 Loop time of 2.84969 on 1 procs for 361 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97985693115 -9.98042086447 -9.98042086447 Force two-norm initial, final = 0.0871117 2.1523e-06 Force max component initial, final = 0.085267 9.52315e-07 Final line search alpha, max atom move = 1 9.52315e-07 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7338 | 2.7338 | 2.7338 | 0.0 | 95.93 Neigh | 0.030715 | 0.030715 | 0.030715 | 0.0 | 1.08 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.79 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Other | | 0.0622 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48248 ave 48248 max 48248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48248 Ave neighs/atom = 415.931 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 : 1716276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716276 -9.9862392 -9.9862392 -11.801071 0.72966683 0.22141744 -36.354298 -9.9862392 0 1716300 -9.9868799 -9.9868799 2.8174572 -1.2439013 -0.12156029 9.8178331 -9.9868799 0 1716400 -9.9869579 -9.9869579 -0.19522564 -0.071262874 -1.0575378 0.5431238 -9.9869579 0 1716500 -9.9869616 -9.9869616 0.086592197 0.097278841 0.208112 -0.045614246 -9.9869616 0 1716600 -9.9869617 -9.9869617 0.0027512056 0.0047328331 0.069634206 -0.066113422 -9.9869617 0 1716700 -9.9869618 -9.9869618 -0.0016144844 -0.00015414776 -0.0044799168 -0.00020938859 -9.9869618 0 1716800 -9.9869618 -9.9869618 -1.9719576e-05 0.00019509349 -0.00054640852 0.0002921563 -9.9869618 0 1716900 -9.9869618 -9.9869618 0.00015814173 0.00015007976 -4.8206632e-05 0.00037255205 -9.9869618 0 1716982 -9.9869618 -9.9869618 -4.0085244e-08 -2.3368169e-08 -9.2235479e-08 -4.6520861e-09 -9.9869618 0 Loop time of 5.54103 on 1 procs for 706 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 = -9.98623922206 -9.98696175698 -9.98696175698 Force two-norm initial, final = 0.0975856 3.63671e-08 Force max component initial, final = 0.0955252 7.65305e-09 Final line search alpha, max atom move = 0.5 3.82652e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3407 | 5.3407 | 5.3407 | 0.0 | 96.38 Neigh | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.62 Comm | 0.042449 | 0.042449 | 0.042449 | 0.0 | 0.77 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.02 Other | | 0.1223 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 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 : 1716982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716982 -9.9934859 -9.9934859 -13.221222 -0.14225443 0.46344344 -39.984856 -9.9934859 0 1717000 -9.9942302 -9.9942302 -1.2803611 -1.4354252 -1.7624979 -0.64316009 -9.9942302 0 1717100 -9.9943684 -9.9943684 -0.18099162 -0.18406683 -0.14423029 -0.21467775 -9.9943684 0 1717200 -9.9943689 -9.9943689 0.0035788093 -0.023387159 0.0015380023 0.032585584 -9.9943689 0 1717300 -9.994369 -9.994369 0.000506393 -0.007618939 0.021752497 -0.012614379 -9.994369 0 1717400 -9.994369 -9.994369 -0.00062587319 -0.00064396467 -0.00013476502 -0.0010988899 -9.994369 0 1717500 -9.994369 -9.994369 0.00023035429 7.4487394e-05 0.0003613581 0.00025521738 -9.994369 0 1717600 -9.994369 -9.994369 -3.5494582e-05 -1.279138e-06 -6.2816565e-05 -4.2388042e-05 -9.994369 0 1717694 -9.994369 -9.994369 -4.9411927e-08 -4.2396061e-08 -4.5560821e-08 -6.0278899e-08 -9.994369 0 Loop time of 5.51543 on 1 procs for 712 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99348591699 -9.9943689648 -9.9943689648 Force two-norm initial, final = 0.10728 1.37582e-08 Force max component initial, final = 0.105005 2.06774e-09 Final line search alpha, max atom move = 0.5 1.03387e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3151 | 5.3151 | 5.3151 | 0.0 | 96.37 Neigh | 0.034066 | 0.034066 | 0.034066 | 0.0 | 0.62 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 0.79 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.1216 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717694 -10.001486 -10.001486 -14.14448 -1.3783874 0.89519932 -41.950252 -10.001486 0 1717700 -10.002155 -10.002155 1.7690029 2.9960163 3.4500209 -1.1390283 -10.002155 0 1717800 -10.002482 -10.002482 0.1788436 -0.73687459 0.3745184 0.898887 -10.002482 0 1717900 -10.002493 -10.002493 0.26434342 0.094282767 0.51936015 0.17938735 -10.002493 0 1718000 -10.002493 -10.002493 0.0041314023 -0.11860814 0.18162446 -0.050622112 -10.002493 0 1718100 -10.002494 -10.002494 -0.010541878 -0.012789311 -0.0092878657 -0.0095484557 -10.002494 0 1718200 -10.002494 -10.002494 -0.015932074 -0.034897505 0.002534775 -0.015433492 -10.002494 0 1718300 -10.002494 -10.002494 -0.0053591608 -0.0078715578 -0.012239824 0.0040338997 -10.002494 0 1718400 -10.002494 -10.002494 0.0016454243 0.0015518535 0.0016913701 0.0016930493 -10.002494 0 1718500 -10.002494 -10.002494 -0.0013647951 -0.0017774433 -0.0015705382 -0.00074640373 -10.002494 0 1718600 -10.002494 -10.002494 -0.0023226964 -0.0019751136 -0.001571435 -0.0034215405 -10.002494 0 1718700 -10.002494 -10.002494 -0.0016244313 -0.0011013332 -0.0032437707 -0.00052819011 -10.002494 0 1718800 -10.002494 -10.002494 -1.8257394e-05 -6.9735951e-05 -1.2620115e-05 2.7583883e-05 -10.002494 0 1718805 -10.002494 -10.002494 4.9410663e-05 -7.0286537e-05 0.00013487752 8.3641006e-05 -10.002494 0 Loop time of 8.76399 on 1 procs for 1111 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0014863286 -10.002493645 -10.002493645 Force two-norm initial, final = 0.112671 5.04591e-07 Force max component initial, final = 0.110099 3.53781e-07 Final line search alpha, max atom move = 1 3.53781e-07 Iterations, force evaluations = 1111 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4616 | 8.4616 | 8.4616 | 0.0 | 96.55 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 0.50 Comm | 0.064432 | 0.064432 | 0.064432 | 0.0 | 0.74 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.02 Other | | 0.1928 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48289 ave 48289 max 48289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48289 Ave neighs/atom = 416.284 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 : 1718805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718805 -10.009946 -10.009946 -14.536623 -2.9160038 1.744702 -42.438568 -10.009946 0 1718900 -10.010995 -10.010995 -0.25981399 -0.12312859 -0.45252405 -0.20378933 -10.010995 0 1719000 -10.010999 -10.010999 -0.13716916 -0.013259348 -0.1215182 -0.27672995 -10.010999 0 1719100 -10.011 -10.011 -0.11447575 -0.10401313 -0.065622534 -0.17379159 -10.011 0 1719200 -10.011001 -10.011001 0.01409041 0.016849867 0.020303529 0.0051178339 -10.011001 0 1719300 -10.011001 -10.011001 -0.0067021677 -0.0038241272 -0.0022966352 -0.013985741 -10.011001 0 1719398 -10.011001 -10.011001 1.098079e-05 4.0741076e-05 6.0817218e-05 -6.8615924e-05 -10.011001 0 Loop time of 4.64524 on 1 procs for 593 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0099460675 -10.0110009093 -10.0110009093 Force two-norm initial, final = 0.114268 2.63905e-07 Force max component initial, final = 0.111309 1.79985e-07 Final line search alpha, max atom move = 1 1.79985e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4714 | 4.4714 | 4.4714 | 0.0 | 96.26 Neigh | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.82 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 0.75 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.02 Other | | 0.09988 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719398 -10.018321 -10.018321 -14.096847 -4.9390488 2.9675284 -40.31902 -10.018321 0 1719400 -10.018364 -10.018364 -4.4387721 -6.048526 -6.6751821 -0.59260811 -10.018364 0 1719500 -10.019285 -10.019285 0.075616004 0.093626949 0.10724236 0.025978698 -10.019285 0 1719600 -10.01929 -10.01929 0.056209643 0.058462391 0.064156914 0.046009622 -10.01929 0 1719700 -10.01929 -10.01929 -0.0050781373 -0.03149976 -0.02937722 0.045642568 -10.01929 0 1719800 -10.01929 -10.01929 0.0006817742 -0.020265985 0.0081103253 0.014200982 -10.01929 0 1719900 -10.01929 -10.01929 0.00010574381 0.00014877996 7.2728284e-05 9.572317e-05 -10.01929 0 1720000 -10.01929 -10.01929 -0.00010393011 -0.00018772579 7.9274103e-05 -0.00020333866 -10.01929 0 1720044 -10.01929 -10.01929 3.6119513e-05 1.3457263e-05 4.9051041e-05 4.5850236e-05 -10.01929 0 Loop time of 5.14349 on 1 procs for 646 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 = -10.0183205227 -10.019289739 -10.019289739 Force two-norm initial, final = 0.109303 1.79742e-07 Force max component initial, final = 0.105684 1.28494e-07 Final line search alpha, max atom move = 1 1.28494e-07 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.948 | 4.948 | 4.948 | 0.0 | 96.20 Neigh | 0.044099 | 0.044099 | 0.044099 | 0.0 | 0.86 Comm | 0.038711 | 0.038711 | 0.038711 | 0.0 | 0.75 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.1117 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720044 -10.025775 -10.025775 -12.485043 -7.1878681 4.4788585 -34.746121 -10.025775 0 1720100 -10.02646 -10.02646 1.0604568 1.8143057 3.4580819 -2.0910173 -10.02646 0 1720200 -10.026496 -10.026496 0.77888634 0.60760939 0.73897391 0.99007574 -10.026496 0 1720300 -10.026496 -10.026496 -0.06215959 -0.043129985 -0.061105361 -0.082243424 -10.026496 0 1720400 -10.026496 -10.026496 -0.00091968521 -0.0017871472 -0.00094922638 -2.2682044e-05 -10.026496 0 1720500 -10.026496 -10.026496 -0.00038778544 -0.00071252671 -0.00046501211 1.4182503e-05 -10.026496 0 1720600 -10.026496 -10.026496 -0.00014174901 -0.00033385923 -4.5872486e-05 -4.5515322e-05 -10.026496 0 1720616 -10.026496 -10.026496 -1.5575372e-05 -2.6743812e-05 -1.1294228e-05 -8.6880751e-06 -10.026496 0 Loop time of 4.53465 on 1 procs for 572 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0257753146 -10.0264962658 -10.0264962658 Force two-norm initial, final = 0.0959036 1.26882e-07 Force max component initial, final = 0.0910235 7.00251e-08 Final line search alpha, max atom move = 1 7.00251e-08 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3658 | 4.3658 | 4.3658 | 0.0 | 96.28 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.78 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 0.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.01 Other | | 0.0986 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720616 -10.031288 -10.031288 -9.2856611 -9.3028161 6.7696167 -25.323784 -10.031288 0 1720700 -10.031651 -10.031651 -0.27172435 -0.0059413329 -0.51878654 -0.29044518 -10.031651 0 1720800 -10.031659 -10.031659 0.013737136 -0.18930029 0.35447869 -0.12396698 -10.031659 0 1720900 -10.031661 -10.031661 -0.055999941 -0.23464194 0.1322694 -0.065627285 -10.031661 0 1721000 -10.031662 -10.031662 -0.013528101 0.083274641 0.059463881 -0.18332282 -10.031662 0 1721100 -10.031663 -10.031663 -0.0094846818 0.00046372578 -0.086952506 0.058034735 -10.031663 0 1721200 -10.031663 -10.031663 0.0099682178 0.0042391239 -0.003292682 0.028958211 -10.031663 0 1721300 -10.031663 -10.031663 0.03037992 0.030513777 0.026178604 0.034447377 -10.031663 0 1721400 -10.031663 -10.031663 -0.0024144568 -0.0040301137 -0.0048355379 0.0016222813 -10.031663 0 1721500 -10.031663 -10.031663 -0.00093624094 2.0093244e-05 -0.0007481978 -0.0020806183 -10.031663 0 1721600 -10.031663 -10.031663 0.00011312788 0.0001994226 0.00019986363 -5.9902575e-05 -10.031663 0 1721641 -10.031663 -10.031663 -7.5333438e-05 -5.7723916e-05 1.6034884e-05 -0.00018431128 -10.031663 0 Loop time of 7.93474 on 1 procs for 1025 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0312876115 -10.0316627559 -10.0316627559 Force two-norm initial, final = 0.074353 5.0839e-07 Force max component initial, final = 0.0663081 4.82653e-07 Final line search alpha, max atom move = 1 4.82653e-07 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6799 | 7.6799 | 7.6799 | 0.0 | 96.79 Neigh | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.27 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 0.74 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.1734 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 1721641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721641 -10.034067 -10.034067 -5.0078308 -11.296873 8.9553423 -12.681962 -10.034067 0 1721700 -10.034159 -10.034159 -0.062098114 0.029929839 -0.29991011 0.083685928 -10.034159 0 1721800 -10.034162 -10.034162 0.13422018 0.031555379 0.23494219 0.13616298 -10.034162 0 1721900 -10.034162 -10.034162 0.011351321 0.034495106 0.10770877 -0.10814991 -10.034162 0 1722000 -10.034162 -10.034162 0.0030309339 -0.0017367904 -0.0064094968 0.017239089 -10.034162 0 1722100 -10.034162 -10.034162 0.0050476019 0.011072785 0.0080934837 -0.0040234627 -10.034162 0 1722200 -10.034162 -10.034162 -0.00053931094 -0.00055890372 -0.00048664823 -0.00057238087 -10.034162 0 1722300 -10.034162 -10.034162 0.00023747419 -0.00032318597 -0.0006505229 0.0016861314 -10.034162 0 1722353 -10.034162 -10.034162 -9.9610294e-07 -1.1761323e-06 -9.7999616e-07 -8.3218034e-07 -10.034162 0 Loop time of 5.49645 on 1 procs for 712 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 = -10.0340674169 -10.0341621681 -10.0341621681 Force two-norm initial, final = 0.0508061 9.55687e-08 Force max component initial, final = 0.0331954 2.16653e-08 Final line search alpha, max atom move = 0.5 1.08327e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3243 | 5.3243 | 5.3243 | 0.0 | 96.87 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 0.19 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 0.72 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.02 Other | | 0.1213 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 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 : 1722353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722353 -10.034018 -10.034018 0.26652787 -10.725984 10.792274 0.73329396 -10.034018 0 1722400 -10.034026 -10.034026 -1.5865665e-05 0.037905977 -0.049025205 0.011071632 -10.034026 0 1722500 -10.034026 -10.034026 -0.0024663072 -0.0016329284 -0.0029315878 -0.0028344055 -10.034026 0 1722600 -10.034026 -10.034026 0.0013650647 -0.00087321846 0.00046752918 0.0045008834 -10.034026 0 1722700 -10.034026 -10.034026 -4.7189376e-05 9.3493619e-05 0.00025526226 -0.000490324 -10.034026 0 1722772 -10.034026 -10.034026 7.5432821e-06 1.3479091e-05 1.3865619e-05 -4.7148641e-06 -10.034026 0 Loop time of 3.33657 on 1 procs for 419 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.034018268 -10.0340261796 -10.0340261796 Force two-norm initial, final = 0.0398698 8.12359e-08 Force max component initial, final = 0.0282443 3.62781e-08 Final line search alpha, max atom move = 0.5 1.8139e-08 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.24 | 3.24 | 3.24 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 0.69 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.04 Other | | 0.07199 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722772 -10.034475 -10.034475 -0.83914419 -0.14962597 -0.11447115 -2.2533354 -10.034475 0 1722800 -10.034478 -10.034478 0.070765737 0.23629964 -0.26896625 0.24496382 -10.034478 0 1722900 -10.034478 -10.034478 0.00094888556 0.0051273474 -0.004276889 0.0019961983 -10.034478 0 1723000 -10.034478 -10.034478 -0.00037428881 4.8709989e-05 0.00048943943 -0.0016610158 -10.034478 0 1723100 -10.034478 -10.034478 -5.8132221e-05 -9.5677449e-05 -4.3282182e-05 -3.5437033e-05 -10.034478 0 1723135 -10.034478 -10.034478 -1.2309635e-07 -1.4636751e-07 1.3805028e-07 -3.6097182e-07 -10.034478 0 Loop time of 2.80531 on 1 procs for 363 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 = -10.0344754686 -10.0344783194 -10.0344783194 Force two-norm initial, final = 0.00607515 2.79915e-08 Force max component initial, final = 0.00589723 6.02334e-09 Final line search alpha, max atom move = 0.5 3.01167e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7204 | 2.7204 | 2.7204 | 0.0 | 96.97 Neigh | 0.0022721 | 0.0022721 | 0.0022721 | 0.0 | 0.08 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 0.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.06194 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 1723135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723135 -10.032391 -10.032391 4.1893585 -9.6439246 11.564274 10.647726 -10.032391 0 1723200 -10.032453 -10.032453 0.14599545 0.31362961 0.031575028 0.092781708 -10.032453 0 1723300 -10.032456 -10.032456 0.20577774 -0.0029782976 0.28586412 0.3344474 -10.032456 0 1723400 -10.032457 -10.032457 -0.073008171 -0.020527081 -0.13482801 -0.06366942 -10.032457 0 1723500 -10.032457 -10.032457 0.015430963 0.0064950647 0.013024288 0.026773537 -10.032457 0 1723600 -10.032457 -10.032457 0.018300773 0.016154268 0.024897521 0.01385053 -10.032457 0 1723700 -10.032457 -10.032457 0.0095347624 0.0082392627 0.0095817204 0.010783304 -10.032457 0 1723800 -10.032457 -10.032457 7.1324738e-05 7.5854241e-05 4.1969413e-05 9.6150559e-05 -10.032457 0 1723851 -10.032457 -10.032457 6.2665496e-06 1.0654265e-05 1.3499351e-05 -5.3539665e-06 -10.032457 0 Loop time of 5.5983 on 1 procs for 716 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0323914831 -10.0324568289 -10.0324568289 Force two-norm initial, final = 0.0486805 9.24914e-08 Force max component initial, final = 0.0302642 3.5325e-08 Final line search alpha, max atom move = 0.5 1.76625e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4244 | 5.4244 | 5.4244 | 0.0 | 96.89 Neigh | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 0.17 Comm | 0.040682 | 0.040682 | 0.040682 | 0.0 | 0.73 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.1227 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 1723851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723851 -10.029215 -10.029215 6.6872269 -8.4455292 11.325513 17.181697 -10.029215 0 1723900 -10.029359 -10.029359 0.49159193 1.6372478 -0.48816046 0.32568846 -10.029359 0 1724000 -10.029362 -10.029362 0.15917122 0.33149542 0.20750849 -0.061490235 -10.029362 0 1724100 -10.029362 -10.029362 -0.014810905 -0.084542005 0.04594706 -0.00583777 -10.029362 0 1724200 -10.029362 -10.029362 -0.022689483 0.023621657 -0.075378261 -0.016311844 -10.029362 0 1724300 -10.029362 -10.029362 0.0016230289 0.013178114 -0.00094799623 -0.0073610311 -10.029362 0 1724400 -10.029362 -10.029362 0.0003455728 -0.0012139507 0.00080663123 0.0014440379 -10.029362 0 1724478 -10.029362 -10.029362 0.00012274986 1.9206149e-05 0.00016025106 0.00018879236 -10.029362 0 Loop time of 4.81932 on 1 procs for 627 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 = -10.0292146999 -10.0293622553 -10.0293622553 Force two-norm initial, final = 0.0590645 9.89596e-07 Force max component initial, final = 0.0449713 4.94119e-07 Final line search alpha, max atom move = 1 4.94119e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6666 | 4.6666 | 4.6666 | 0.0 | 96.83 Neigh | 0.010349 | 0.010349 | 0.010349 | 0.0 | 0.21 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 0.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.02 Other | | 0.106 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48445 ave 48445 max 48445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48445 Ave neighs/atom = 417.629 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 : 1724478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724478 -10.02579 -10.02579 7.0510358 -7.1036265 9.9391558 18.317578 -10.02579 0 1724500 -10.025939 -10.025939 5.1032058 1.8893655 8.9089305 4.5113215 -10.025939 0 1724600 -10.025962 -10.025962 -0.42794426 -0.28893962 -0.37601839 -0.61887479 -10.025962 0 1724700 -10.025962 -10.025962 -0.025929256 -0.037420952 -0.027665652 -0.012701164 -10.025962 0 1724800 -10.025962 -10.025962 -0.0017606673 -0.0005766307 -0.0026604937 -0.0020448776 -10.025962 0 1724900 -10.025962 -10.025962 -3.1296354e-05 -0.00027630871 -0.00035346052 0.00053588017 -10.025962 0 1725000 -10.025962 -10.025962 2.124567e-05 1.0635798e-05 1.8239647e-05 3.4861566e-05 -10.025962 0 1725075 -10.025962 -10.025962 4.0138906e-06 8.2157133e-06 7.4036523e-06 -3.5776937e-06 -10.025962 0 Loop time of 4.6793 on 1 procs for 597 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0257902894 -10.0259621624 -10.0259621624 Force two-norm initial, final = 0.0586712 3.05183e-08 Force max component initial, final = 0.0479545 2.15168e-08 Final line search alpha, max atom move = 1 2.15168e-08 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5329 | 4.5329 | 4.5329 | 0.0 | 96.87 Neigh | 0.0087612 | 0.0087612 | 0.0087612 | 0.0 | 0.19 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 0.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.02 Other | | 0.1032 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1725075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725075 -10.022646 -10.022646 6.4183349 -5.5576571 7.9049466 16.907715 -10.022646 0 1725100 -10.022781 -10.022781 -1.7175965 -5.2988721 -1.4347234 1.580806 -10.022781 0 1725200 -10.022792 -10.022792 0.072503695 0.36401158 0.28701199 -0.43351248 -10.022792 0 1725300 -10.022793 -10.022793 0.014536143 0.025315235 0.0139644 0.0043287942 -10.022793 0 1725400 -10.022793 -10.022793 0.037029253 0.034817612 0.019277498 0.05699265 -10.022793 0 1725500 -10.022793 -10.022793 -0.0016729373 -0.0019370679 -0.0017096202 -0.0013721237 -10.022793 0 1725600 -10.022793 -10.022793 0.0001445645 0.00011168357 6.0180528e-05 0.00026182939 -10.022793 0 1725700 -10.022793 -10.022793 -7.7673896e-06 -5.1462363e-07 -6.6842157e-06 -1.6103329e-05 -10.022793 0 1725781 -10.022793 -10.022793 -3.6287946e-10 -1.21078e-08 1.2071137e-08 -1.0519755e-09 -10.022793 0 Loop time of 5.55111 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0226455714 -10.0227927115 -10.0227927115 Force two-norm initial, final = 0.0519973 4.99993e-10 Force max component initial, final = 0.0442736 1.24215e-10 Final line search alpha, max atom move = 0.5 6.21075e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3774 | 5.3774 | 5.3774 | 0.0 | 96.87 Neigh | 0.0098519 | 0.0098519 | 0.0098519 | 0.0 | 0.18 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.72 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.123 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1725781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725781 -10.020088 -10.020088 5.2744459 -4.0617279 5.9775443 13.907521 -10.020088 0 1725800 -10.020173 -10.020173 0.24404588 0.60609642 0.02911979 0.096921425 -10.020173 0 1725900 -10.020188 -10.020188 0.045005769 0.00083446523 0.018711634 0.11547121 -10.020188 0 1726000 -10.020188 -10.020188 0.0062716771 -0.012199727 0.041520342 -0.010505584 -10.020188 0 1726100 -10.020188 -10.020188 0.00077872705 0.0018231403 0.00067806417 -0.00016502333 -10.020188 0 1726136 -10.020188 -10.020188 -7.4890603e-07 4.1610959e-05 -4.1812878e-05 -2.0447995e-06 -10.020188 0 Loop time of 2.77216 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0200883459 -10.0201877492 -10.0201877492 Force two-norm initial, final = 0.0418821 8.54402e-07 Force max component initial, final = 0.0364251 1.86288e-07 Final line search alpha, max atom move = 0.5 9.31441e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6862 | 2.6862 | 2.6862 | 0.0 | 96.90 Neigh | 0.0040379 | 0.0040379 | 0.0040379 | 0.0 | 0.15 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 0.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Other | | 0.06079 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1726136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726136 -10.018292 -10.018292 3.7331643 -2.6808901 4.0213572 9.8590259 -10.018292 0 1726200 -10.018339 -10.018339 0.18512924 -0.01036119 0.31557521 0.2501737 -10.018339 0 1726300 -10.018341 -10.018341 0.25237885 0.40053999 0.098447653 0.25814891 -10.018341 0 1726400 -10.018342 -10.018342 -0.023622887 0.027507455 -0.085918957 -0.012457158 -10.018342 0 1726500 -10.018342 -10.018342 -0.0069536062 0.0021682832 -0.0097547953 -0.013274306 -10.018342 0 1726600 -10.018342 -10.018342 -0.0030547257 -0.00020521369 -0.017351814 0.0083928505 -10.018342 0 1726700 -10.018342 -10.018342 -0.006805182 -0.01186922 -0.010670285 0.0021239594 -10.018342 0 1726800 -10.018342 -10.018342 -8.2663097e-05 -0.00023812522 4.1572413e-05 -5.1436485e-05 -10.018342 0 1726900 -10.018342 -10.018342 -3.4810954e-05 -2.5475587e-05 -1.3033439e-05 -6.5923835e-05 -10.018342 0 1727000 -10.018342 -10.018342 -8.4769891e-07 -9.2048429e-07 -3.998144e-08 -1.582631e-06 -10.018342 0 1727100 -10.018342 -10.018342 -4.7005508e-07 -1.339206e-06 -8.8128233e-07 8.103231e-07 -10.018342 0 1727200 -10.018342 -10.018342 2.430282e-09 1.3017951e-08 -8.3564356e-09 2.6293302e-09 -10.018342 0 1727300 -10.018342 -10.018342 5.9249519e-10 5.4988655e-10 1.1269347e-09 1.0066427e-10 -10.018342 0 1727400 -10.018342 -10.018342 -1.006241e-09 -2.0082833e-09 -7.5898523e-10 -2.5145445e-10 -10.018342 0 1727500 -10.018342 -10.018342 1.0314131e-10 -9.6453581e-11 3.042568e-10 1.0162072e-10 -10.018342 0 1727510 -10.018342 -10.018342 1.3532299e-10 -9.310468e-11 1.6620678e-10 3.3286687e-10 -10.018342 0 Loop time of 10.669 on 1 procs for 1374 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0182915691 -10.0183417567 -10.0183417567 Force two-norm initial, final = 0.0293548 1.09529e-12 Force max component initial, final = 0.0258264 8.71948e-13 Final line search alpha, max atom move = 1 8.71948e-13 Iterations, force evaluations = 1374 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 96.99 Neigh | 0.0078251 | 0.0078251 | 0.0078251 | 0.0 | 0.07 Comm | 0.07793 | 0.07793 | 0.07793 | 0.0 | 0.73 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.02 Other | | 0.2339 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 1727510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727510 -10.017329 -10.017329 1.9483796 -1.5654331 2.1041009 5.306471 -10.017329 0 1727600 -10.017343 -10.017343 -0.030136049 -0.010487573 -0.067905121 -0.012015452 -10.017343 0 1727700 -10.017343 -10.017343 -0.0026453251 0.00015159857 -0.0079629394 -0.00012463433 -10.017343 0 1727800 -10.017343 -10.017343 -0.00084048615 -0.00024733129 -0.0021296114 -0.00014451574 -10.017343 0 1727900 -10.017343 -10.017343 0.00013922326 0.00036538362 -6.375227e-05 0.00011603841 -10.017343 0 1728000 -10.017343 -10.017343 0.0002338065 0.00013252033 0.00021599466 0.0003529045 -10.017343 0 1728100 -10.017343 -10.017343 2.6201185e-05 1.4609582e-05 5.2211178e-05 1.1782794e-05 -10.017343 0 1728200 -10.017343 -10.017343 7.0826916e-08 2.3611978e-07 -6.9773568e-08 4.6134538e-08 -10.017343 0 1728216 -10.017343 -10.017343 -5.9206779e-10 5.2916258e-10 1.4547344e-10 -2.4508394e-09 -10.017343 0 Loop time of 5.51464 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173285285 -10.0173432622 -10.0173432622 Force two-norm initial, final = 0.0158251 2.92827e-10 Force max component initial, final = 0.0139024 6.91988e-11 Final line search alpha, max atom move = 0.5 3.45994e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3478 | 5.3478 | 5.3478 | 0.0 | 96.98 Neigh | 0.0047581 | 0.0047581 | 0.0047581 | 0.0 | 0.09 Comm | 0.039259 | 0.039259 | 0.039259 | 0.0 | 0.71 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.02 Other | | 0.1217 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48461 ave 48461 max 48461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48461 Ave neighs/atom = 417.767 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 : 1728216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728216 -10.017233 -10.017233 0.23706431 -0.15493227 0.25031161 0.61581357 -10.017233 0 1728300 -10.017233 -10.017233 0.00038207803 0.00060299388 -0.0003207314 0.0008639716 -10.017233 0 1728400 -10.017233 -10.017233 0.0020826019 0.0035988005 -0.00052753461 0.0031765398 -10.017233 0 1728500 -10.017233 -10.017233 1.4771861e-06 3.0901504e-06 -1.4463497e-07 1.4860429e-06 -10.017233 0 1728570 -10.017233 -10.017233 -5.9652373e-09 -4.505575e-08 -1.5712733e-07 1.8428737e-07 -10.017233 0 Loop time of 2.75296 on 1 procs for 354 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 = -10.0172326838 -10.0172328961 -10.0172328961 Force two-norm initial, final = 0.00182842 7.79887e-10 Force max component initial, final = 0.00161348 4.82847e-10 Final line search alpha, max atom move = 0.5 2.41424e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6721 | 2.6721 | 2.6721 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 0.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.02 Other | | 0.06051 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 1728570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728570 -10.018012 -10.018012 -1.5777299 0.97290397 -1.622767 -4.0833266 -10.018012 0 1728600 -10.01802 -10.01802 -0.11027599 0.16299043 -0.24969042 -0.24412797 -10.01802 0 1728700 -10.018021 -10.018021 0.026294202 -0.058567263 -0.0031574097 0.14060728 -10.018021 0 1728800 -10.018021 -10.018021 0.0059105653 0.015837026 0.049959066 -0.048064395 -10.018021 0 1728900 -10.018021 -10.018021 -0.0092006512 -0.0047317726 -0.027427281 0.0045571 -10.018021 0 1729000 -10.018021 -10.018021 -0.0086735983 0.0038565494 -0.013555252 -0.016322092 -10.018021 0 1729100 -10.018021 -10.018021 1.0222255e-06 -3.2100293e-06 3.7835817e-06 2.4931241e-06 -10.018021 0 1729200 -10.018021 -10.018021 1.8446377e-06 6.248492e-06 -7.8602936e-07 7.1450386e-08 -10.018021 0 1729300 -10.018021 -10.018021 1.5398646e-08 2.6029441e-08 1.1148184e-08 9.0183117e-09 -10.018021 0 1729390 -10.018021 -10.018021 1.9341526e-10 3.7864396e-10 6.3152439e-10 -4.2992256e-10 -10.018021 0 Loop time of 6.51035 on 1 procs for 820 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180120732 -10.0180207166 -10.0180207166 Force two-norm initial, final = 0.012024 2.47021e-12 Force max component initial, final = 0.0106987 1.65458e-12 Final line search alpha, max atom move = 0.5 8.27289e-13 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3177 | 6.3177 | 6.3177 | 0.0 | 97.04 Neigh | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.03 Comm | 0.046592 | 0.046592 | 0.046592 | 0.0 | 0.72 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.02 Other | | 0.1427 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729390 -10.01964 -10.01964 -3.0933281 2.3671426 -3.3307874 -8.3163397 -10.01964 0 1729400 -10.019667 -10.019667 -0.32287965 -2.5844167 4.3517482 -2.7359705 -10.019667 0 1729500 -10.019677 -10.019677 -0.057433561 -0.06071823 -0.064214605 -0.047367849 -10.019677 0 1729600 -10.019678 -10.019678 0.093930118 0.011563196 0.11786117 0.15236599 -10.019678 0 1729700 -10.019678 -10.019678 -0.0024262375 -0.004737028 -0.002844435 0.00030275052 -10.019678 0 1729800 -10.019678 -10.019678 -0.004674512 -0.0061881686 -0.0013413106 -0.0064940568 -10.019678 0 1729900 -10.019678 -10.019678 -2.6798466e-05 -2.3561556e-05 -3.1411368e-05 -2.5422474e-05 -10.019678 0 1729974 -10.019678 -10.019678 -6.9129037e-06 -6.9641176e-06 -2.4094714e-06 -1.1365122e-05 -10.019678 0 Loop time of 4.61476 on 1 procs for 584 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0196400416 -10.0196776457 -10.0196776457 Force two-norm initial, final = 0.0247682 3.69652e-08 Force max component initial, final = 0.0217884 2.97767e-08 Final line search alpha, max atom move = 1 2.97767e-08 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4663 | 4.4663 | 4.4663 | 0.0 | 96.78 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.27 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 0.72 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.02 Other | | 0.1018 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729974 -10.022042 -10.022042 -4.7975786 3.2174453 -5.1682426 -12.441939 -10.022042 0 1730000 -10.022119 -10.022119 -0.059411468 -1.417214 0.47496587 0.76401372 -10.022119 0 1730100 -10.022125 -10.022125 -0.037827261 0.0080671578 -0.015944881 -0.10560406 -10.022125 0 1730200 -10.022125 -10.022125 -0.00013136764 -0.00038291432 -0.00028057279 0.00026938419 -10.022125 0 1730300 -10.022125 -10.022125 0.00095557104 0.00064308172 0.00048480699 0.0017388244 -10.022125 0 1730333 -10.022125 -10.022125 1.8213058e-06 1.9930809e-06 3.1663516e-07 3.1542013e-06 -10.022125 0 Loop time of 2.87102 on 1 procs for 359 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0220418991 -10.022124984 -10.022124984 Force two-norm initial, final = 0.0369958 7.82181e-08 Force max component initial, final = 0.0325937 1.23509e-08 Final line search alpha, max atom move = 0.5 6.17543e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7753 | 2.7753 | 2.7753 | 0.0 | 96.67 Neigh | 0.010464 | 0.010464 | 0.010464 | 0.0 | 0.36 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Other | | 0.06392 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48586 ave 48586 max 48586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48586 Ave neighs/atom = 418.845 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 : 1730333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730333 -10.025078 -10.025078 -5.719046 4.7176193 -6.7671545 -15.107603 -10.025078 0 1730400 -10.025206 -10.025206 -0.24109642 -0.47007008 -0.91775509 0.66453592 -10.025206 0 1730500 -10.025207 -10.025207 0.071768613 0.059789988 0.055605345 0.099910507 -10.025207 0 1730600 -10.025207 -10.025207 -0.001710011 -0.016838284 -0.014092239 0.02580049 -10.025207 0 1730700 -10.025207 -10.025207 -0.012167454 0.034787508 -0.044684807 -0.026605064 -10.025207 0 1730800 -10.025207 -10.025207 0.006702408 0.0093997838 0.0024758048 0.0082316354 -10.025207 0 1730900 -10.025207 -10.025207 9.0391224e-05 0.0022381673 -0.0027198178 0.00075282415 -10.025207 0 1731000 -10.025207 -10.025207 -0.0014567565 -0.0016522397 -0.0018783642 -0.00083966553 -10.025207 0 1731100 -10.025207 -10.025207 -0.00055746481 -0.0012100394 -0.0011817101 0.00071935506 -10.025207 0 1731200 -10.025207 -10.025207 -2.2475201e-06 -1.6757019e-06 -1.480097e-06 -3.5867615e-06 -10.025207 0 1731247 -10.025207 -10.025207 1.3691523e-07 2.6303378e-08 -9.3317407e-08 4.7775972e-07 -10.025207 0 Loop time of 7.15873 on 1 procs for 914 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0250784593 -10.0252071698 -10.0252071698 Force two-norm initial, final = 0.0459693 1.9549e-09 Force max component initial, final = 0.03957 1.25141e-09 Final line search alpha, max atom move = 1 1.25141e-09 Iterations, force evaluations = 914 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9351 | 6.9351 | 6.9351 | 0.0 | 96.88 Neigh | 0.013586 | 0.013586 | 0.013586 | 0.0 | 0.19 Comm | 0.050915 | 0.050915 | 0.050915 | 0.0 | 0.71 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.1578 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 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 : 1731247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731247 -10.028473 -10.028473 -6.2825377 6.1007816 -8.3618514 -16.586543 -10.028473 0 1731300 -10.028627 -10.028627 -0.08050135 0.16180027 -0.056656966 -0.34664736 -10.028627 0 1731400 -10.028631 -10.028631 -0.077406581 0.090038636 -0.18500967 -0.13724871 -10.028631 0 1731500 -10.028631 -10.028631 -0.003624285 0.0012654538 0.0080765337 -0.020214842 -10.028631 0 1731600 -10.028631 -10.028631 -0.0070737155 -0.040224975 -0.0068424463 0.025846274 -10.028631 0 1731700 -10.028631 -10.028631 -0.0032241473 -0.0026932996 -0.0035780397 -0.0034011025 -10.028631 0 1731800 -10.028631 -10.028631 -0.00127613 -6.4692348e-05 -0.0014912758 -0.0022724219 -10.028631 0 1731900 -10.028631 -10.028631 -7.5455491e-05 0.00010240748 -0.00022619465 -0.0001025793 -10.028631 0 1732000 -10.028631 -10.028631 2.9522955e-07 -9.4939044e-07 -9.5063235e-07 2.7857114e-06 -10.028631 0 1732100 -10.028631 -10.028631 3.7119417e-07 5.0331655e-06 1.1623848e-06 -5.0819678e-06 -10.028631 0 1732129 -10.028631 -10.028631 -3.223271e-07 -1.8594354e-06 -2.025912e-06 2.9183661e-06 -10.028631 0 Loop time of 6.90785 on 1 procs for 882 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0284727879 -10.0286313636 -10.0286313636 Force two-norm initial, final = 0.0521508 1.20207e-08 Force max component initial, final = 0.0434348 7.64267e-09 Final line search alpha, max atom move = 1 7.64267e-09 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6933 | 6.6933 | 6.6933 | 0.0 | 96.89 Neigh | 0.012738 | 0.012738 | 0.012738 | 0.0 | 0.18 Comm | 0.049577 | 0.049577 | 0.049577 | 0.0 | 0.72 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.02 Other | | 0.151 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 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 : 1732129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732129 -10.031766 -10.031766 -5.9834523 7.5907082 -9.7415703 -15.799495 -10.031766 0 1732200 -10.031909 -10.031909 0.88633787 -0.40410934 0.72283699 2.340286 -10.031909 0 1732300 -10.031914 -10.031914 0.08627928 0.098341786 0.055860802 0.10463525 -10.031914 0 1732400 -10.031914 -10.031914 0.03897104 0.038172011 0.030468991 0.048272119 -10.031914 0 1732500 -10.031914 -10.031914 0.00026834847 0.00061533079 0.00010325029 8.646432e-05 -10.031914 0 1732600 -10.031914 -10.031914 -2.1012894e-05 -1.891933e-05 -1.8904882e-05 -2.521447e-05 -10.031914 0 1732700 -10.031914 -10.031914 -1.2577067e-06 -8.6802737e-07 -1.2048195e-06 -1.7002732e-06 -10.031914 0 1732800 -10.031914 -10.031914 -3.1869734e-06 -3.4341463e-06 -2.7669656e-06 -3.3598082e-06 -10.031914 0 1732835 -10.031914 -10.031914 -1.5549958e-09 -8.3592379e-11 -3.1822147e-09 -1.3991803e-09 -10.031914 0 Loop time of 5.43961 on 1 procs for 706 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 = -10.0317658943 -10.0319138936 -10.0319138936 Force two-norm initial, final = 0.0533581 2.02444e-10 Force max component initial, final = 0.0413647 6.04932e-11 Final line search alpha, max atom move = 0.5 3.02466e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2675 | 5.2675 | 5.2675 | 0.0 | 96.84 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 0.25 Comm | 0.039185 | 0.039185 | 0.039185 | 0.0 | 0.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.1183 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 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 : 1732835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732835 -10.034255 -10.034255 -4.4894786 8.9907424 -10.743038 -11.71614 -10.034255 0 1732900 -10.034338 -10.034338 -0.00068547389 -0.013684707 -0.074842047 0.086470332 -10.034338 0 1733000 -10.03434 -10.03434 -0.019769323 0.014133972 -0.072500242 -0.00094170062 -10.03434 0 1733100 -10.03434 -10.03434 0.0060961431 0.0081717033 0.0060196094 0.0040971166 -10.03434 0 1733200 -10.03434 -10.03434 -0.00012558037 -3.2057767e-05 -0.00032866266 -1.6020671e-05 -10.03434 0 1733300 -10.03434 -10.03434 -3.8868463e-05 -2.6968993e-05 -5.0295245e-05 -3.9341151e-05 -10.03434 0 1733400 -10.03434 -10.03434 -1.6759745e-06 -1.7616314e-06 -1.3624833e-06 -1.9038087e-06 -10.03434 0 1733500 -10.03434 -10.03434 -2.1759951e-07 -6.4301138e-07 1.6557938e-07 -1.7536654e-07 -10.03434 0 1733600 -10.03434 -10.03434 1.814474e-08 4.6412624e-08 2.8662749e-08 -2.0641152e-08 -10.03434 0 1733700 -10.03434 -10.03434 2.5041471e-09 1.1349218e-09 -2.0490896e-09 8.4266091e-09 -10.03434 0 1733763 -10.03434 -10.03434 -4.8656971e-10 -1.0596872e-09 -4.4670273e-10 4.6680836e-11 -10.03434 0 Loop time of 7.27419 on 1 procs for 928 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 = -10.0342549971 -10.0343396192 -10.0343396192 Force two-norm initial, final = 0.048327 3.03575e-12 Force max component initial, final = 0.0306675 2.77264e-12 Final line search alpha, max atom move = 1 2.77264e-12 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0548 | 7.0548 | 7.0548 | 0.0 | 96.98 Neigh | 0.0063159 | 0.0063159 | 0.0063159 | 0.0 | 0.09 Comm | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.71 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.02 Other | | 0.1598 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 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 : 1733763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733763 -10.034992 -10.034992 -1.2225656 10.538265 -10.962033 -3.2439286 -10.034992 0 1733800 -10.035005 -10.035005 -0.12488922 -0.10287081 -0.073350704 -0.19844616 -10.035005 0 1733900 -10.035006 -10.035006 0.0060707766 0.014792598 -0.015621631 0.019041363 -10.035006 0 1734000 -10.035006 -10.035006 -0.00064030585 0.0010973998 -0.0018796068 -0.0011387105 -10.035006 0 1734100 -10.035006 -10.035006 3.2346136e-06 6.2168256e-06 -2.7528488e-06 6.2398639e-06 -10.035006 0 1734200 -10.035006 -10.035006 -2.9357539e-05 -1.1055602e-05 -7.0684061e-05 -6.3329542e-06 -10.035006 0 1734296 -10.035006 -10.035006 1.8575383e-07 1.5759889e-07 2.5231958e-07 1.4734303e-07 -10.035006 0 Loop time of 4.22828 on 1 procs for 533 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0349919479 -10.0350055794 -10.0350055794 Force two-norm initial, final = 0.0407397 8.71178e-10 Force max component initial, final = 0.0286893 6.60507e-10 Final line search alpha, max atom move = 1 6.60507e-10 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1036 | 4.1036 | 4.1036 | 0.0 | 97.05 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.05 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 0.70 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.02 Other | | 0.0921 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 1734296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734296 -10.03308 -10.03308 3.6547788 11.517805 -10.197848 9.6443796 -10.03308 0 1734300 -10.033105 -10.033105 -12.771952 -12.038556 -17.803156 -8.4741442 -10.033105 0 1734400 -10.033137 -10.033137 0.31170897 0.5591609 0.32091634 0.05504968 -10.033137 0 1734500 -10.033137 -10.033137 0.034212519 0.063560017 0.075192056 -0.036114518 -10.033137 0 1734600 -10.033137 -10.033137 0.0028414874 0.006739312 0.01992229 -0.01813714 -10.033137 0 1734700 -10.033137 -10.033137 -0.0032741139 -0.0029068214 -0.0054195603 -0.0014959601 -10.033137 0 1734800 -10.033137 -10.033137 -0.001717516 -0.0024494453 -0.0015647071 -0.0011383957 -10.033137 0 1734900 -10.033137 -10.033137 -0.00014330757 -0.0001322535 -0.00017791848 -0.00011975074 -10.033137 0 1735000 -10.033137 -10.033137 8.9256513e-05 0.00019181732 -1.9204513e-05 9.5156727e-05 -10.033137 0 1735003 -10.033137 -10.033137 3.3595665e-08 -2.4709297e-07 2.5464474e-07 9.3235228e-08 -10.033137 0 Loop time of 5.52621 on 1 procs for 707 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 = -10.0330800731 -10.033137075 -10.033137075 Force two-norm initial, final = 0.0478801 4.58999e-08 Force max component initial, final = 0.0301426 1.17537e-08 Final line search alpha, max atom move = 0.5 5.87684e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3608 | 5.3608 | 5.3608 | 0.0 | 97.01 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 0.08 Comm | 0.03913 | 0.03913 | 0.03913 | 0.0 | 0.71 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.1206 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735003 -10.028191 -10.028191 9.209449 11.190706 -8.6230164 25.060657 -10.028191 0 1735100 -10.028513 -10.028513 -0.0025030481 -0.80651503 0.60760286 0.19140303 -10.028513 0 1735200 -10.028515 -10.028515 -0.036207771 0.077037501 -0.23686219 0.051201374 -10.028515 0 1735300 -10.028515 -10.028515 0.040823502 -0.023284301 0.12225381 0.023501001 -10.028515 0 1735400 -10.028515 -10.028515 -0.0017638037 -7.2267576e-05 -0.0024206563 -0.0027984872 -10.028515 0 1735500 -10.028515 -10.028515 -0.0009788193 -0.00030324395 -0.0013482146 -0.0012849994 -10.028515 0 1735584 -10.028515 -10.028515 5.5667121e-05 3.5968766e-06 9.7257028e-05 6.6147459e-05 -10.028515 0 Loop time of 4.43936 on 1 procs for 581 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281908703 -10.0285150415 -10.0285150415 Force two-norm initial, final = 0.0768223 3.6573e-07 Force max component initial, final = 0.0655923 2.54688e-07 Final line search alpha, max atom move = 1 2.54688e-07 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2953 | 4.2953 | 4.2953 | 0.0 | 96.76 Neigh | 0.012839 | 0.012839 | 0.012839 | 0.0 | 0.29 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 0.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.02 Other | | 0.09716 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 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 : 1735584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735584 -10.020904 -10.020904 14.213052 9.7149102 -6.4685834 39.392828 -10.020904 0 1735600 -10.02151 -10.02151 4.0458998 13.801371 -6.7829064 5.1192344 -10.02151 0 1735700 -10.021634 -10.021634 -0.052368766 -0.53995458 0.12915629 0.25369199 -10.021634 0 1735800 -10.021637 -10.021637 0.27078913 0.52075383 0.14763096 0.14398261 -10.021637 0 1735900 -10.021639 -10.021639 -0.25228488 -0.3214721 -0.41143704 -0.023945488 -10.021639 0 1736000 -10.021641 -10.021641 -0.099699972 -0.15110359 -0.038960657 -0.10903566 -10.021641 0 1736100 -10.021641 -10.021641 -0.0027423752 -0.0024771086 -0.0073956051 0.0016455882 -10.021641 0 1736200 -10.021641 -10.021641 -0.00045916681 -0.00041056822 -0.00075165746 -0.00021527474 -10.021641 0 1736295 -10.021641 -10.021641 2.466082e-07 -1.2539459e-06 -5.9939708e-06 7.9877413e-06 -10.021641 0 Loop time of 5.48753 on 1 procs for 711 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 = -10.020903805 -10.0216409269 -10.0216409269 Force two-norm initial, final = 0.110152 5.81534e-08 Force max component initial, final = 0.103135 2.09101e-08 Final line search alpha, max atom move = 0.5 1.04551e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3002 | 5.3002 | 5.3002 | 0.0 | 96.59 Neigh | 0.023798 | 0.023798 | 0.023798 | 0.0 | 0.43 Comm | 0.040532 | 0.040532 | 0.040532 | 0.0 | 0.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.02 Other | | 0.1219 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736295 -10.012353 -10.012353 17.459065 7.3138386 -4.3765323 49.439889 -10.012353 0 1736300 -10.012972 -10.012972 -54.943037 -59.89318 -69.836624 -35.099307 -10.012972 0 1736400 -10.013437 -10.013437 -1.2310985 -0.45465711 -1.9492013 -1.2894371 -10.013437 0 1736500 -10.013447 -10.013447 -0.15512613 -0.18043259 -0.17711281 -0.107833 -10.013447 0 1736600 -10.013447 -10.013447 0.024151719 0.016411988 0.036912062 0.019131107 -10.013447 0 1736700 -10.013447 -10.013447 -0.0088321711 -0.0077756123 -0.0078468162 -0.010874085 -10.013447 0 1736800 -10.013447 -10.013447 -3.466767e-05 -0.00068513108 0.0063772603 -0.0057961322 -10.013447 0 1736900 -10.013447 -10.013447 0.004170777 0.0011054958 0.006110849 0.0052959861 -10.013447 0 1737000 -10.013447 -10.013447 -2.4169539e-05 -2.271625e-05 -1.9926738e-05 -2.986563e-05 -10.013447 0 1737004 -10.013447 -10.013447 3.253231e-06 0.00017015811 -0.00010785119 -5.254722e-05 -10.013447 0 Loop time of 5.46994 on 1 procs for 709 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0123527138 -10.0134467774 -10.0134467774 Force two-norm initial, final = 0.134647 1.03039e-06 Force max component initial, final = 0.129497 4.45976e-07 Final line search alpha, max atom move = 0.5 2.22988e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2826 | 5.2826 | 5.2826 | 0.0 | 96.58 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.46 Comm | 0.041906 | 0.041906 | 0.041906 | 0.0 | 0.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.02 Other | | 0.119 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 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 : 1737004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737004 -10.003604 -10.003604 18.693296 4.6583476 -2.7166225 54.138163 -10.003604 0 1737100 -10.00485 -10.00485 1.5419982 2.645405 0.26418437 1.7164052 -10.00485 0 1737200 -10.00486 -10.00486 0.15416183 -0.11059318 0.28464263 0.28843603 -10.00486 0 1737300 -10.00486 -10.00486 0.023834689 -0.021260304 0.058709146 0.034055224 -10.00486 0 1737400 -10.00486 -10.00486 -0.022087662 -0.018172883 -0.035030234 -0.013059869 -10.00486 0 1737500 -10.00486 -10.00486 -0.0082469 -0.01275894 -0.01398385 0.0020020904 -10.00486 0 1737600 -10.00486 -10.00486 -0.00080398974 -0.0048180493 -0.00060056579 0.0030066459 -10.00486 0 1737700 -10.00486 -10.00486 0.001302392 0.0019235928 -0.0027715251 0.0047551083 -10.00486 0 1737800 -10.00486 -10.00486 -0.0016489581 -0.0023088782 -0.0027955401 0.00015754391 -10.00486 0 1737900 -10.00486 -10.00486 -2.5368805e-07 -0.00090281533 -0.00078388218 0.0016859364 -10.00486 0 1738000 -10.00486 -10.00486 0.00064755367 0.00064163836 0.00072457176 0.00057645089 -10.00486 0 1738100 -10.00486 -10.00486 -4.2927812e-06 -9.2347718e-07 3.2539421e-06 -1.5208808e-05 -10.00486 0 1738200 -10.00486 -10.00486 -2.1911652e-06 -3.7839144e-06 9.5661561e-07 -3.7461967e-06 -10.00486 0 1738207 -10.00486 -10.00486 8.59994e-07 3.5366774e-06 7.4976442e-07 -1.7064598e-06 -10.00486 0 Loop time of 9.31431 on 1 procs for 1203 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 = -10.0036036885 -10.0048602764 -10.0048602764 Force two-norm initial, final = 0.146048 1.39026e-08 Force max component initial, final = 0.141884 9.27563e-09 Final line search alpha, max atom move = 1 9.27563e-09 Iterations, force evaluations = 1203 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9935 | 8.9935 | 8.9935 | 0.0 | 96.56 Neigh | 0.041967 | 0.041967 | 0.041967 | 0.0 | 0.45 Comm | 0.068975 | 0.068975 | 0.068975 | 0.0 | 0.74 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.02 Other | | 0.2082 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 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 : 1738207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738207 -9.995305 -9.995305 18.427592 2.3151803 -1.3805407 54.348136 -9.995305 0 1738300 -9.9965273 -9.9965273 -0.63520738 -0.61953328 -0.14972279 -1.1363661 -9.9965273 0 1738400 -9.9965364 -9.9965364 0.029336165 0.07133246 -0.04713981 0.063815846 -9.9965364 0 1738500 -9.9965368 -9.9965368 0.032129841 0.15150979 -0.011469339 -0.043650925 -9.9965368 0 1738600 -9.9965371 -9.9965371 0.068373476 0.081878507 -0.059103226 0.18234515 -9.9965371 0 1738700 -9.9965372 -9.9965372 0.012766897 -0.019913953 0.02649985 0.031714793 -9.9965372 0 1738800 -9.9965372 -9.9965372 0.001535432 0.0040215593 0.0039348126 -0.0033500758 -9.9965372 0 1738900 -9.9965372 -9.9965372 0.00016370867 0.00035386699 -0.00028656323 0.00042382225 -9.9965372 0 1738985 -9.9965372 -9.9965372 1.41625e-06 4.1228411e-06 3.3743404e-06 -3.2484316e-06 -9.9965372 0 Loop time of 6.07591 on 1 procs for 778 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.99530500195 -9.99653715912 -9.99653715912 Force two-norm initial, final = 0.146062 1.97745e-08 Force max component initial, final = 0.142522 1.082e-08 Final line search alpha, max atom move = 0.5 5.40998e-09 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8584 | 5.8584 | 5.8584 | 0.0 | 96.42 Neigh | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.63 Comm | 0.045225 | 0.045225 | 0.045225 | 0.0 | 0.74 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.02 Other | | 0.1328 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738985 -9.987783 -9.987783 17.112759 0.59826569 -0.75561403 51.495626 -9.987783 0 1739000 -9.9887015 -9.9887015 -1.7498814 -6.6225366 -12.153507 13.526399 -9.9887015 0 1739100 -9.9888701 -9.9888701 -0.34058269 0.63057935 -0.56973643 -1.082591 -9.9888701 0 1739200 -9.9888725 -9.9888725 0.037456363 0.15346523 -0.058306343 0.0172102 -9.9888725 0 1739300 -9.9888731 -9.9888731 0.082517281 0.27162793 -0.098429627 0.07435354 -9.9888731 0 1739400 -9.9888736 -9.9888736 0.0083428959 0.031672817 -0.0042981485 -0.0023459813 -9.9888736 0 1739500 -9.9888736 -9.9888736 0.00072597381 0.0013205124 0.00099198155 -0.00013457253 -9.9888736 0 1739600 -9.9888736 -9.9888736 -0.00011895442 -0.00037706004 -0.00021293774 0.00023313451 -9.9888736 0 1739610 -9.9888736 -9.9888736 -1.8583922e-07 -0.000327532 -0.00023614697 0.00056312144 -9.9888736 0 Loop time of 4.8338 on 1 procs for 625 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 = -9.98778296679 -9.98887356878 -9.98887356878 Force two-norm initial, final = 0.13823 1.86616e-06 Force max component initial, final = 0.135129 1.47761e-06 Final line search alpha, max atom move = 1 1.47761e-06 Iterations, force evaluations = 625 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6462 | 4.6462 | 4.6462 | 0.0 | 96.12 Neigh | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.94 Comm | 0.036966 | 0.036966 | 0.036966 | 0.0 | 0.76 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.1043 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 1739610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739610 -9.9811731 -9.9811731 15.055507 -1.0178192 -0.37730639 46.561646 -9.9811731 0 1739700 -9.9820642 -9.9820642 0.025260315 0.11562792 0.017913435 -0.057760414 -9.9820642 0 1739800 -9.9820668 -9.9820668 -0.22368203 -0.28259566 -0.21837446 -0.17007598 -9.9820668 0 1739900 -9.9820672 -9.9820672 -0.035275032 0.020041854 -0.022800929 -0.10306602 -9.9820672 0 1740000 -9.9820674 -9.9820674 -0.035787532 -0.014025576 -0.049284767 -0.044052254 -9.9820674 0 1740100 -9.9820674 -9.9820674 -0.017111896 -0.050746942 -0.0044158079 0.0038270628 -9.9820674 0 1740200 -9.9820674 -9.9820674 -0.0088127601 0.0093513143 -0.01433107 -0.021458524 -9.9820674 0 1740300 -9.9820674 -9.9820674 -0.0015463178 0.0019771617 -0.002776252 -0.0038398631 -9.9820674 0 1740400 -9.9820674 -9.9820674 -5.874414e-05 0.00073581624 0.00039325691 -0.0013053056 -9.9820674 0 1740500 -9.9820674 -9.9820674 -0.00019477686 -0.00046473249 -0.00025788853 0.00013829045 -9.9820674 0 1740600 -9.9820674 -9.9820674 8.9003345e-05 9.9662354e-05 8.6745712e-05 8.0601969e-05 -9.9820674 0 1740700 -9.9820674 -9.9820674 1.2399627e-05 -1.7013533e-05 4.2172924e-05 1.203949e-05 -9.9820674 0 1740800 -9.9820674 -9.9820674 -1.1788767e-05 -8.4541348e-06 -2.0073989e-05 -6.8381765e-06 -9.9820674 0 1740900 -9.9820674 -9.9820674 -2.0508026e-06 -4.030282e-07 -7.0977167e-06 1.348337e-06 -9.9820674 0 1741000 -9.9820674 -9.9820674 4.5988864e-07 2.3719365e-06 6.9550069e-07 -1.6877713e-06 -9.9820674 0 1741100 -9.9820674 -9.9820674 -6.8274869e-07 -1.005665e-06 -4.7388947e-07 -5.6869158e-07 -9.9820674 0 1741200 -9.9820674 -9.9820674 -2.9062968e-10 -2.4799072e-10 -6.9210978e-10 6.8211447e-11 -9.9820674 0 1741252 -9.9820674 -9.9820674 5.0960366e-11 4.4942803e-11 4.58884e-11 6.2049896e-11 -9.9820674 0 Loop time of 12.6441 on 1 procs for 1642 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.98117314948 -9.98206742333 -9.98206742333 Force two-norm initial, final = 0.125008 3.22482e-13 Force max component initial, final = 0.122258 1.62922e-13 Final line search alpha, max atom move = 1 1.62922e-13 Iterations, force evaluations = 1642 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 96.79 Neigh | 0.033071 | 0.033071 | 0.033071 | 0.0 | 0.26 Comm | 0.091534 | 0.091534 | 0.091534 | 0.0 | 0.72 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.02 Other | | 0.2789 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 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 : 1741252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741252 -9.9754767 -9.9754767 13.114449 -1.5978608 -0.12144581 41.062653 -9.9754767 0 1741300 -9.9761442 -9.9761442 -3.3563621 -2.9199317 -4.3566192 -2.7925355 -9.9761442 0 1741400 -9.9761723 -9.9761723 0.053271731 0.15788208 0.059013922 -0.057080807 -9.9761723 0 1741500 -9.9761725 -9.9761725 0.03533021 0.04556797 -0.013518467 0.073941127 -9.9761725 0 1741600 -9.9761726 -9.9761726 -0.063927095 -0.11930742 -0.089792988 0.017319121 -9.9761726 0 1741700 -9.9761726 -9.9761726 0.024915152 -0.0049929875 0.059568523 0.02016992 -9.9761726 0 1741800 -9.9761726 -9.9761726 0.0021975916 0.0051538342 0.00024808037 0.0011908602 -9.9761726 0 1741900 -9.9761726 -9.9761726 0.00055073735 0.00027412103 0.0011893288 0.00018876223 -9.9761726 0 1741958 -9.9761726 -9.9761726 -8.7524754e-10 -1.2408161e-07 1.0637787e-08 1.1081808e-07 -9.9761726 0 Loop time of 5.52604 on 1 procs for 706 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 = -9.9754766909 -9.97617260814 -9.97617260814 Force two-norm initial, final = 0.110289 6.78041e-08 Force max component initial, final = 0.107882 1.33738e-08 Final line search alpha, max atom move = 0.5 6.68691e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3288 | 5.3288 | 5.3288 | 0.0 | 96.43 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 0.59 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 0.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.122 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741958 -9.9706567 -9.9706567 11.199918 -1.7928704 0.015596674 35.377027 -9.9706567 0 1742000 -9.9711468 -9.9711468 0.50197896 0.92863664 -4.1410472 4.7183474 -9.9711468 0 1742100 -9.9711728 -9.9711728 -0.2921728 -0.18716749 -0.1899919 -0.49935901 -9.9711728 0 1742200 -9.9711736 -9.9711736 -0.095689834 0.072771905 -0.25868335 -0.10115805 -9.9711736 0 1742300 -9.9711742 -9.9711742 -0.0058080398 0.0090223044 0.019422613 -0.045869037 -9.9711742 0 1742400 -9.9711744 -9.9711744 -0.0007497556 -0.00096198731 -0.0012941928 6.9133556e-06 -9.9711744 0 1742500 -9.9711744 -9.9711744 -2.7170043e-06 3.8508479e-05 3.0503521e-05 -7.7163014e-05 -9.9711744 0 1742600 -9.9711744 -9.9711744 8.1521264e-06 1.5096042e-05 6.2601634e-06 3.1001739e-06 -9.9711744 0 1742700 -9.9711744 -9.9711744 4.2593616e-08 8.9427647e-08 6.8531485e-08 -3.0178284e-08 -9.9711744 0 1742782 -9.9711744 -9.9711744 5.862136e-09 7.047341e-09 1.5994113e-09 8.9396556e-09 -9.9711744 0 Loop time of 6.4223 on 1 procs for 824 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97065665646 -9.97117439505 -9.97117439505 Force two-norm initial, final = 0.0950512 3.0523e-11 Force max component initial, final = 0.0929934 2.34991e-11 Final line search alpha, max atom move = 1 2.34991e-11 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2031 | 6.2031 | 6.2031 | 0.0 | 96.59 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 0.45 Comm | 0.047098 | 0.047098 | 0.047098 | 0.0 | 0.73 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.02 Other | | 0.1421 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1742782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742782 -9.9666709 -9.9666709 9.251102 -1.8527677 0.081326029 29.524748 -9.9666709 0 1742800 -9.9669808 -9.9669808 0.69165875 0.75737448 0.66809142 0.64951036 -9.9669808 0 1742900 -9.9670351 -9.9670351 -0.057017418 -0.056155127 -0.0041886075 -0.11070852 -9.9670351 0 1743000 -9.9670352 -9.9670352 -0.052127596 -0.084471795 -0.049613258 -0.022297734 -9.9670352 0 1743100 -9.9670353 -9.9670353 -2.4452502e-05 3.3507303e-05 -7.890375e-05 -2.796106e-05 -9.9670353 0 1743200 -9.9670353 -9.9670353 -0.00034302425 -0.00038184002 -0.00043121668 -0.00021601606 -9.9670353 0 1743300 -9.9670353 -9.9670353 8.9516245e-06 1.0947983e-05 1.0233331e-05 5.6735595e-06 -9.9670353 0 1743400 -9.9670353 -9.9670353 -4.9878745e-07 -3.9172323e-07 -2.9005046e-07 -8.1458867e-07 -9.9670353 0 1743488 -9.9670353 -9.9670353 -9.017392e-11 -6.4465467e-10 3.4848461e-10 2.5648303e-11 -9.9670353 0 Loop time of 5.51179 on 1 procs for 706 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 = -9.96667094915 -9.96703525035 -9.96703525035 Force two-norm initial, final = 0.0793798 9.38263e-12 Force max component initial, final = 0.0776459 2.09637e-12 Final line search alpha, max atom move = 0.5 1.04819e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3258 | 5.3258 | 5.3258 | 0.0 | 96.63 Neigh | 0.023083 | 0.023083 | 0.023083 | 0.0 | 0.42 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.1214 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743488 -9.963468 -9.963468 7.4014919 -1.7139505 0.10492104 23.813505 -9.963468 0 1743500 -9.9636596 -9.9636596 -0.14883568 -0.096000828 0.12052321 -0.47102942 -9.9636596 0 1743600 -9.9637064 -9.9637064 0.26156004 0.30445819 0.34569338 0.13452856 -9.9637064 0 1743700 -9.9637077 -9.9637077 -0.051539584 0.02044158 -0.020241596 -0.15481874 -9.9637077 0 1743800 -9.9637079 -9.9637079 0.034127779 0.063601744 0.015005289 0.023776303 -9.9637079 0 1743900 -9.9637079 -9.9637079 -0.0070060697 -0.012449053 -0.0011973561 -0.0073718002 -9.9637079 0 1744000 -9.9637079 -9.9637079 -0.022488149 -0.015922527 -0.031587859 -0.019954061 -9.9637079 0 1744100 -9.9637079 -9.9637079 -0.0083700389 0.0036606026 -0.019566347 -0.0092043719 -9.9637079 0 1744200 -9.9637079 -9.9637079 -0.00031793257 0.010730518 -0.00967993 -0.0020043855 -9.9637079 0 1744300 -9.9637079 -9.9637079 -7.6660006e-05 0.00019584539 0.00071815501 -0.0011439804 -9.9637079 0 1744400 -9.9637079 -9.9637079 -1.9868996e-07 -1.196214e-05 1.0174804e-05 1.1912661e-06 -9.9637079 0 1744484 -9.9637079 -9.9637079 -4.6208981e-07 1.0829902e-06 1.1409541e-06 -3.6102138e-06 -9.9637079 0 Loop time of 7.79104 on 1 procs for 996 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96346797478 -9.96370792541 -9.96370792541 Force two-norm initial, final = 0.064064 1.03919e-08 Force max component initial, final = 0.062651 9.49818e-09 Final line search alpha, max atom move = 1 9.49818e-09 Iterations, force evaluations = 996 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5532 | 7.5532 | 7.5532 | 0.0 | 96.95 Neigh | 0.0090539 | 0.0090539 | 0.0090539 | 0.0 | 0.12 Comm | 0.056131 | 0.056131 | 0.056131 | 0.0 | 0.72 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.02 Other | | 0.1711 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1744484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744484 -9.9610084 -9.9610084 5.5880858 -1.6240042 0.16242979 18.225832 -9.9610084 0 1744500 -9.9611299 -9.9611299 -0.24719915 -0.28852699 -0.099045588 -0.35402486 -9.9611299 0 1744600 -9.9611509 -9.9611509 -0.12202672 -0.18656655 -0.21381242 0.034298814 -9.9611509 0 1744700 -9.9611514 -9.9611514 -0.011869575 0.013374211 -0.078165212 0.029182277 -9.9611514 0 1744800 -9.9611515 -9.9611515 0.020144183 -0.0007972261 -0.033161653 0.094391427 -9.9611515 0 1744900 -9.9611516 -9.9611516 -0.023300009 -0.016786441 0.009810254 -0.062923842 -9.9611516 0 1745000 -9.9611516 -9.9611516 -0.014620668 -0.0053694629 -0.012635239 -0.025857303 -9.9611516 0 1745062 -9.9611516 -9.9611516 -0.00010706263 -0.0003662236 -0.00092129759 0.00096633331 -9.9611516 0 Loop time of 4.4136 on 1 procs for 578 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 = -9.96100839251 -9.96115160083 -9.96115160083 Force two-norm initial, final = 0.0491059 3.66175e-06 Force max component initial, final = 0.0479661 2.54317e-06 Final line search alpha, max atom move = 1 2.54317e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2716 | 4.2716 | 4.2716 | 0.0 | 96.78 Neigh | 0.011636 | 0.011636 | 0.011636 | 0.0 | 0.26 Comm | 0.032599 | 0.032599 | 0.032599 | 0.0 | 0.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.02 Other | | 0.09693 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1745062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745062 -9.9592572 -9.9592572 3.9993208 -0.98348717 -0.037204258 13.018654 -9.9592572 0 1745100 -9.9593281 -9.9593281 0.042324416 0.029590105 0.18556479 -0.088181648 -9.9593281 0 1745200 -9.95933 -9.95933 0.03430767 0.026556781 0.24507977 -0.16871355 -9.95933 0 1745300 -9.9593305 -9.9593305 0.0028752688 -0.11260615 0.16039399 -0.039162033 -9.9593305 0 1745400 -9.9593307 -9.9593307 0.00046571044 -0.059577933 0.027677121 0.033297944 -9.9593307 0 1745500 -9.959331 -9.959331 -0.00015062089 -0.0025743571 0.0055079217 -0.0033854274 -9.959331 0 1745600 -9.959331 -9.959331 -0.0030272466 0.0014688023 -0.005463973 -0.0050865691 -9.959331 0 1745700 -9.959331 -9.959331 -1.1548146e-05 -0.00034870744 -0.00052013894 0.00083420194 -9.959331 0 1745768 -9.959331 -9.959331 6.1430775e-08 -1.3377481e-07 1.6738493e-07 1.506822e-07 -9.959331 0 Loop time of 5.54043 on 1 procs for 706 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 = -9.9592572308 -9.95933103859 -9.95933103859 Force two-norm initial, final = 0.0350332 1.29797e-07 Force max component initial, final = 0.0342708 3.07297e-08 Final line search alpha, max atom move = 0.5 1.53649e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3691 | 5.3691 | 5.3691 | 0.0 | 96.91 Neigh | 0.005722 | 0.005722 | 0.005722 | 0.0 | 0.10 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 0.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.02 Other | | 0.1247 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1745768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745768 -9.9581829 -9.9581829 2.5294828 -0.4984087 0.062844589 8.0240126 -9.9581829 0 1745800 -9.958209 -9.958209 0.073433441 -0.1335069 0.013067987 0.34073924 -9.958209 0 1745900 -9.9582106 -9.9582106 -0.048269713 -0.11065273 -0.073076674 0.038920268 -9.9582106 0 1746000 -9.958211 -9.958211 -0.068462718 -0.058616411 -0.14580095 -0.00097079508 -9.958211 0 1746100 -9.9582111 -9.9582111 0.0021580287 0.025899206 0.011266233 -0.030691354 -9.9582111 0 1746200 -9.9582111 -9.9582111 -0.003270125 0.0025598392 -0.0054219569 -0.0069482572 -9.9582111 0 1746300 -9.9582111 -9.9582111 9.9039581e-05 -5.9606242e-05 0.00017991879 0.0001768062 -9.9582111 0 1746400 -9.9582111 -9.9582111 1.1885234e-05 -2.3010437e-05 -5.3281133e-05 0.00011194727 -9.9582111 0 1746500 -9.9582111 -9.9582111 -1.0956945e-06 -2.2606214e-06 -4.511797e-06 3.485335e-06 -9.9582111 0 1746600 -9.9582111 -9.9582111 2.5016133e-08 1.083749e-08 5.6880689e-08 7.3302198e-09 -9.9582111 0 1746666 -9.9582111 -9.9582111 -7.4919949e-10 -9.2960958e-10 -5.3676103e-10 -7.8122787e-10 -9.9582111 0 Loop time of 6.94609 on 1 procs for 898 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 = -9.95818292712 -9.95821111284 -9.95821111284 Force two-norm initial, final = 0.0215672 4.11996e-12 Force max component initial, final = 0.0211266 2.44789e-12 Final line search alpha, max atom move = 1 2.44789e-12 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7362 | 6.7362 | 6.7362 | 0.0 | 96.98 Neigh | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 0.09 Comm | 0.049539 | 0.049539 | 0.049539 | 0.0 | 0.71 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.1526 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 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 : 1746666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746666 -9.9577789 -9.9577789 0.73082159 -0.52098748 -0.015092354 2.7285446 -9.9577789 0 1746700 -9.9577826 -9.9577826 -0.015201784 0.25131567 -0.16162355 -0.13529748 -9.9577826 0 1746800 -9.9577827 -9.9577827 -0.0066791815 -0.023208256 0.014424526 -0.011253814 -9.9577827 0 1746900 -9.9577827 -9.9577827 -0.00038474565 0.0023026833 -0.0048073664 0.0013504461 -9.9577827 0 1747000 -9.9577827 -9.9577827 3.6764896e-05 -0.00013651106 0.00040362083 -0.00015681509 -9.9577827 0 1747021 -9.9577827 -9.9577827 -7.2052835e-07 -7.550577e-07 -3.5204612e-07 -1.0544812e-06 -9.9577827 0 Loop time of 2.6998 on 1 procs for 355 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 = -9.95777891623 -9.95778274615 -9.95778274615 Force two-norm initial, final = 0.00747694 1.72863e-07 Force max component initial, final = 0.00718491 4.8175e-08 Final line search alpha, max atom move = 0.5 2.40875e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6172 | 2.6172 | 2.6172 | 0.0 | 96.94 Neigh | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 0.12 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 0.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.02 Other | | 0.05956 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1747021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747021 -9.9580278 -9.9580278 -0.33386599 0.32820932 0.099727156 -1.4295345 -9.9580278 0 1747100 -9.958029 -9.958029 0.0064507859 0.012536168 -0.0091560962 0.015972285 -9.958029 0 1747200 -9.958029 -9.958029 0.0014121362 0.0040204538 -0.00037122047 0.00058717516 -9.958029 0 1747300 -9.958029 -9.958029 1.7626177e-05 3.5341388e-05 5.2361737e-06 1.2300968e-05 -9.958029 0 1747374 -9.958029 -9.958029 -5.8924608e-08 -1.5861662e-07 1.8907863e-08 -3.7065067e-08 -9.958029 0 Loop time of 2.73366 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.95802777215 -9.95802897552 -9.95802897552 Force two-norm initial, final = 0.00396924 1.25998e-09 Force max component initial, final = 0.00376445 4.17681e-10 Final line search alpha, max atom move = 0.5 2.08841e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.653 | 2.653 | 2.653 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 0.73 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.02 Other | | 0.06029 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1747374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747374 -9.958939 -9.958939 -1.9170887 0.63509227 -0.028269135 -6.3580891 -9.958939 0 1747400 -9.9589566 -9.9589566 0.017891107 0.034063824 -0.21810392 0.23771342 -9.9589566 0 1747500 -9.9589578 -9.9589578 -0.075115835 -0.12171612 0.0016616365 -0.10529302 -9.9589578 0 1747600 -9.9589579 -9.9589579 0.0085112365 0.006581863 0.035688582 -0.016736736 -9.9589579 0 1747700 -9.9589579 -9.9589579 0.016262243 0.032439043 0.028625403 -0.012277716 -9.9589579 0 1747800 -9.9589579 -9.9589579 0.00060457168 -0.0026079652 0.0035106463 0.00091103396 -9.9589579 0 1747900 -9.9589579 -9.9589579 -1.8089701e-05 -0.00013879505 -0.00013362818 0.00021815412 -9.9589579 0 1748000 -9.9589579 -9.9589579 0.00043415354 0.00072974071 0.00056600246 6.7174489e-06 -9.9589579 0 1748040 -9.9589579 -9.9589579 -1.0207327e-05 -3.1373256e-05 -2.1021012e-05 2.1772287e-05 -9.9589579 0 Loop time of 5.06811 on 1 procs for 666 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 = -9.9589390285 -9.95895791948 -9.95895791948 Force two-norm initial, final = 0.0171452 1.28214e-07 Force max component initial, final = 0.0167427 8.26063e-08 Final line search alpha, max atom move = 1 8.26063e-08 Iterations, force evaluations = 666 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9147 | 4.9147 | 4.9147 | 0.0 | 96.97 Neigh | 0.0040798 | 0.0040798 | 0.0040798 | 0.0 | 0.08 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 0.73 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.1116 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48232 ave 48232 max 48232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48232 Ave neighs/atom = 415.793 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 : 1748040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748040 -9.9605259 -9.9605259 -3.4178073 0.84373229 -0.11085948 -10.986295 -9.9605259 0 1748100 -9.960581 -9.960581 0.13542436 0.38478831 0.43687582 -0.41539105 -9.960581 0 1748200 -9.9605826 -9.9605826 -0.1008915 -0.30788113 0.043382358 -0.038175722 -9.9605826 0 1748300 -9.960583 -9.960583 -0.0044527845 -0.06178606 0.042560732 0.005866974 -9.960583 0 1748400 -9.9605831 -9.9605831 -0.0033420871 -0.042739713 -0.010661147 0.043374599 -9.9605831 0 1748500 -9.9605831 -9.9605831 0.00025969014 0.0014779989 -0.0028161776 0.0021172491 -9.9605831 0 1748600 -9.9605831 -9.9605831 0.00011382719 0.00036551844 0.00024778835 -0.00027182523 -9.9605831 0 1748700 -9.9605831 -9.9605831 1.1968489e-05 1.0567859e-05 1.6427011e-05 8.9105982e-06 -9.9605831 0 1748701 -9.9605831 -9.9605831 -5.4248551e-06 2.4647732e-05 -1.7139831e-05 -2.3782466e-05 -9.9605831 0 Loop time of 5.16568 on 1 procs for 661 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 = -9.96052587029 -9.96058308211 -9.96058308211 Force two-norm initial, final = 0.0295626 1.08472e-07 Force max component initial, final = 0.0289273 6.48867e-08 Final line search alpha, max atom move = 1 6.48867e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0057 | 5.0057 | 5.0057 | 0.0 | 96.90 Neigh | 0.0068941 | 0.0068941 | 0.0068941 | 0.0 | 0.13 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.1137 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1748701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748701 -9.9628178 -9.9628178 -4.951471 1.0798942 -0.43906501 -15.495242 -9.9628178 0 1748800 -9.9629313 -9.9629313 0.087103471 -0.059815358 0.43115763 -0.11003186 -9.9629313 0 1748900 -9.9629337 -9.9629337 0.016549773 -0.096870038 0.14392274 0.0025966158 -9.9629337 0 1749000 -9.9629339 -9.9629339 -0.05176469 -0.015181137 -0.15531158 0.015198648 -9.9629339 0 1749100 -9.962934 -9.962934 0.0036547674 -0.0042109383 0.014211372 0.0009638687 -9.962934 0 1749200 -9.962934 -9.962934 -0.024505107 -0.017032155 -0.022021049 -0.034462115 -9.962934 0 1749300 -9.962934 -9.962934 0.0067469255 0.0049811114 0.0084286168 0.0068310483 -9.962934 0 1749400 -9.962934 -9.962934 -0.00075976143 -0.0059846783 0.0048076939 -0.0011022999 -9.962934 0 1749500 -9.962934 -9.962934 0.00012462603 5.9432979e-05 0.00021846542 9.5979697e-05 -9.962934 0 1749600 -9.962934 -9.962934 -0.00045698204 -0.00033770445 -0.00058230924 -0.00045093244 -9.962934 0 1749629 -9.962934 -9.962934 -5.643814e-05 -6.4585708e-05 -5.659542e-05 -4.8133293e-05 -9.962934 0 Loop time of 7.26353 on 1 procs for 928 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96281776205 -9.96293396832 -9.96293396832 Force two-norm initial, final = 0.041691 2.83214e-07 Force max component initial, final = 0.0407925 1.69983e-07 Final line search alpha, max atom move = 1 1.69983e-07 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0384 | 7.0384 | 7.0384 | 0.0 | 96.90 Neigh | 0.012776 | 0.012776 | 0.012776 | 0.0 | 0.18 Comm | 0.052228 | 0.052228 | 0.052228 | 0.0 | 0.72 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.1587 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48168 ave 48168 max 48168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48168 Ave neighs/atom = 415.241 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 : 1749629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749629 -9.9658517 -9.9658517 -6.0440736 1.5893468 0.013544381 -19.735112 -9.9658517 0 1749700 -9.9660443 -9.9660443 -0.033301773 -0.81224958 0.35109118 0.36125308 -9.9660443 0 1749800 -9.966046 -9.966046 0.0018452573 0.003370337 0.00065956601 0.0015058688 -9.966046 0 1749900 -9.966046 -9.966046 0.0034036176 0.0064550643 0.0039654617 -0.00020967334 -9.966046 0 1750000 -9.966046 -9.966046 -0.00087233711 -0.00058123226 -0.0019589532 -7.6825861e-05 -9.966046 0 1750100 -9.966046 -9.966046 -0.00056701842 -0.00082494175 -0.00086840566 -7.7078573e-06 -9.966046 0 1750200 -9.966046 -9.966046 -2.4537803e-05 -5.5781211e-05 -2.7694614e-05 9.8624142e-06 -9.966046 0 1750221 -9.966046 -9.966046 2.2293131e-05 2.3942672e-05 8.4805954e-07 4.208866e-05 -9.966046 0 Loop time of 4.60577 on 1 procs for 592 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.96585166901 -9.96604598934 -9.96604598934 Force two-norm initial, final = 0.0531338 2.33704e-07 Force max component initial, final = 0.0519416 1.10775e-07 Final line search alpha, max atom move = 1 1.10775e-07 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4628 | 4.4628 | 4.4628 | 0.0 | 96.90 Neigh | 0.0072229 | 0.0072229 | 0.0072229 | 0.0 | 0.16 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.72 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.1018 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48120 ave 48120 max 48120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48120 Ave neighs/atom = 414.828 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750221 -9.9696633 -9.9696633 -7.5965787 1.5081161 -0.097645906 -24.200206 -9.9696633 0 1750300 -9.9699582 -9.9699582 -0.54845736 -1.3112624 -0.83956677 0.50545712 -9.9699582 0 1750400 -9.9699605 -9.9699605 0.16196058 0.1030455 0.24222176 0.14061448 -9.9699605 0 1750500 -9.9699606 -9.9699606 -0.014297278 0.027045898 -0.022112671 -0.047825061 -9.9699606 0 1750600 -9.9699607 -9.9699607 -0.039914277 -0.051904861 -0.028609581 -0.039228389 -9.9699607 0 1750700 -9.9699607 -9.9699607 0.017437514 -0.0024244264 0.013814327 0.04092264 -9.9699607 0 1750800 -9.9699607 -9.9699607 -0.00097371521 -0.0014583477 0.006099797 -0.0075625949 -9.9699607 0 1750900 -9.9699607 -9.9699607 -0.0011121667 -0.0068135957 -0.0007124837 0.0041895794 -9.9699607 0 1751000 -9.9699607 -9.9699607 0.018311815 0.021616361 0.015952546 0.017366538 -9.9699607 0 1751100 -9.9699607 -9.9699607 0.00010196473 0.00011949877 -3.5928344e-05 0.00022232377 -9.9699607 0 1751200 -9.9699607 -9.9699607 -7.280614e-07 -2.1350025e-06 -1.0939183e-06 1.0447366e-06 -9.9699607 0 1751278 -9.9699607 -9.9699607 1.1339149e-09 -5.5845618e-08 5.1355944e-08 7.8914192e-09 -9.9699607 0 Loop time of 8.26948 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.96966325786 -9.96996071124 -9.96996071124 Force two-norm initial, final = 0.0650651 9.18018e-10 Force max component initial, final = 0.0636741 1.97357e-10 Final line search alpha, max atom move = 0.5 9.86784e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.005 | 8.005 | 8.005 | 0.0 | 96.80 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.25 Comm | 0.059559 | 0.059559 | 0.059559 | 0.0 | 0.72 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.02 Other | | 0.1823 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48120 ave 48120 max 48120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48120 Ave neighs/atom = 414.828 Neighbor list builds = 19 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 : 1751278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751278 -9.9743 -9.9743 -9.0324743 1.4572655 -0.059557505 -28.495131 -9.9743 0 1751300 -9.9746668 -9.9746668 0.68675416 0.54503785 1.2431327 0.27209192 -9.9746668 0 1751400 -9.9747196 -9.9747196 0.039033155 -0.21486716 -0.60389564 0.93586226 -9.9747196 0 1751500 -9.9747217 -9.9747217 -0.24391547 -0.22097467 -0.13751678 -0.37325495 -9.9747217 0 1751600 -9.9747218 -9.9747218 0.023539314 0.029041023 0.048500876 -0.0069239567 -9.9747218 0 1751700 -9.9747219 -9.9747219 -0.0017495361 -0.0091420003 -0.0079268725 0.011820264 -9.9747219 0 1751800 -9.9747219 -9.9747219 -0.014433234 0.0075530438 0.00092186656 -0.051774612 -9.9747219 0 1751900 -9.9747219 -9.9747219 -0.0011943248 -0.0022532999 -0.00070907423 -0.00062060032 -9.9747219 0 1752000 -9.9747219 -9.9747219 3.8753873e-06 0.00043711801 -0.00025343954 -0.00017205231 -9.9747219 0 1752100 -9.9747219 -9.9747219 -0.00017897559 -0.00026898131 -0.00018270037 -8.52451e-05 -9.9747219 0 1752200 -9.9747219 -9.9747219 -6.0876589e-07 -5.7168762e-07 -8.886411e-07 -3.6596894e-07 -9.9747219 0 1752239 -9.9747219 -9.9747219 1.7538799e-08 -1.1504199e-07 7.2638818e-08 9.5019572e-08 -9.9747219 0 Loop time of 7.44077 on 1 procs for 961 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.97430000532 -9.97472192721 -9.97472192721 Force two-norm initial, final = 0.0765643 4.3726e-10 Force max component initial, final = 0.0749463 3.02427e-10 Final line search alpha, max atom move = 1 3.02427e-10 Iterations, force evaluations = 961 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1909 | 7.1909 | 7.1909 | 0.0 | 96.64 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 0.42 Comm | 0.054591 | 0.054591 | 0.054591 | 0.0 | 0.73 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.02 Other | | 0.163 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48200 ave 48200 max 48200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48200 Ave neighs/atom = 415.517 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 : 1752239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752239 -9.979804 -9.979804 -10.465581 1.2106086 0.026616286 -32.633967 -9.979804 0 1752300 -9.9803457 -9.9803457 0.04904609 -0.7015869 -0.16455014 1.0132753 -9.9803457 0 1752400 -9.980364 -9.980364 -0.57759321 -0.61391187 -0.74138998 -0.37747779 -9.980364 0 1752500 -9.9803665 -9.9803665 -0.19668009 -0.26298652 0.030561141 -0.35761489 -9.9803665 0 1752600 -9.9803701 -9.9803701 0.24301444 0.21817563 0.31829031 0.19257737 -9.9803701 0 1752700 -9.9803707 -9.9803707 0.01837787 0.012522126 -0.0093240935 0.051935577 -9.9803707 0 1752800 -9.9803707 -9.9803707 0.028305322 0.041706419 0.0020409786 0.041168569 -9.9803707 0 1752900 -9.9803707 -9.9803707 0.005674222 0.0022242212 0.00092066267 0.013877782 -9.9803707 0 1752940 -9.9803707 -9.9803707 0.0010478052 0.0010879712 0.00064223149 0.001413213 -9.9803707 0 Loop time of 5.52341 on 1 procs for 701 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 = -9.97980399893 -9.98037068403 -9.98037068403 Force two-norm initial, final = 0.0876324 6.97322e-06 Force max component initial, final = 0.0857938 3.71532e-06 Final line search alpha, max atom move = 1 3.71532e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3401 | 5.3401 | 5.3401 | 0.0 | 96.68 Neigh | 0.019833 | 0.019833 | 0.019833 | 0.0 | 0.36 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.72 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.02 Other | | 0.1224 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48216 ave 48216 max 48216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48216 Ave neighs/atom = 415.655 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752940 -9.9861984 -9.9861984 -11.854093 0.71253283 0.19249709 -36.467309 -9.9861984 0 1753000 -9.9869025 -9.9869025 0.40675635 0.34852991 0.50430679 0.36743234 -9.9869025 0 1753100 -9.9869233 -9.9869233 0.039164909 0.063276457 0.011404162 0.042814109 -9.9869233 0 1753200 -9.9869235 -9.9869235 0.0053997944 0.024021343 -0.024793968 0.016972008 -9.9869235 0 1753300 -9.9869236 -9.9869236 -0.00041715406 0.0074794025 0.030510446 -0.039241311 -9.9869236 0 1753400 -9.9869236 -9.9869236 -0.001407042 -0.002987876 -0.0016201408 0.00038689079 -9.9869236 0 1753500 -9.9869236 -9.9869236 1.8731364e-05 -2.7156153e-05 2.864281e-05 5.4707435e-05 -9.9869236 0 1753600 -9.9869236 -9.9869236 5.4585524e-05 6.5571181e-05 5.6860201e-05 4.1325192e-05 -9.9869236 0 1753610 -9.9869236 -9.9869236 9.1153852e-06 9.568782e-06 7.0267332e-06 1.075064e-05 -9.9869236 0 Loop time of 5.17378 on 1 procs for 670 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.9861984002 -9.98692361737 -9.98692361737 Force two-norm initial, final = 0.0978822 4.56446e-08 Force max component initial, final = 0.0958226 2.82493e-08 Final line search alpha, max atom move = 1 2.82493e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9916 | 4.9916 | 4.9916 | 0.0 | 96.48 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 0.52 Comm | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.02 Other | | 0.1149 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 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 : 1753610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753610 -9.99346 -9.99346 -13.248543 -0.16372125 0.48488776 -40.066796 -9.99346 0 1753700 -9.9943381 -9.9943381 -0.12811467 0.0026326579 0.097150835 -0.48412751 -9.9943381 0 1753800 -9.9943467 -9.9943467 -0.032373795 -0.066124004 -0.012498242 -0.018499139 -9.9943467 0 1753900 -9.9943468 -9.9943468 -0.052047958 -0.017909142 -0.06090212 -0.077332611 -9.9943468 0 1754000 -9.9943469 -9.9943469 0.00012619411 -0.0070511497 0.00084660013 0.0065831319 -9.9943469 0 1754100 -9.9943469 -9.9943469 -0.0073512651 -0.0014399627 -0.033391917 0.012778084 -9.9943469 0 1754200 -9.9943469 -9.9943469 -0.00079923009 -0.0010558972 -0.00029647492 -0.0010453181 -9.9943469 0 1754300 -9.9943469 -9.9943469 4.9236635e-06 1.748409e-05 2.5542979e-05 -2.8256078e-05 -9.9943469 0 1754400 -9.9943469 -9.9943469 1.6305436e-05 1.5963901e-05 1.8465244e-05 1.4487161e-05 -9.9943469 0 1754500 -9.9943469 -9.9943469 2.037398e-06 -3.3801939e-07 1.020616e-06 5.4295974e-06 -9.9943469 0 1754531 -9.9943469 -9.9943469 7.0455365e-07 -2.4749127e-06 -6.8825812e-07 5.2768318e-06 -9.9943469 0 Loop time of 7.15638 on 1 procs for 921 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99346001327 -9.99434694365 -9.99434694365 Force two-norm initial, final = 0.107501 1.54684e-08 Force max component initial, final = 0.105221 1.38582e-08 Final line search alpha, max atom move = 1 1.38582e-08 Iterations, force evaluations = 921 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9173 | 6.9173 | 6.9173 | 0.0 | 96.66 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 0.37 Comm | 0.052262 | 0.052262 | 0.052262 | 0.0 | 0.73 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.02 Other | | 0.1589 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48264 ave 48264 max 48264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48264 Ave neighs/atom = 416.069 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754531 -10.001482 -10.001482 -14.246652 -1.4987705 0.86116386 -42.102349 -10.001482 0 1754600 -10.002462 -10.002462 1.2221948 2.0007445 2.0797116 -0.41387165 -10.002462 0 1754700 -10.002494 -10.002494 -0.047978568 0.20824678 0.044135991 -0.39631847 -10.002494 0 1754800 -10.002495 -10.002495 0.0035793658 -0.016249366 -0.094088727 0.12107619 -10.002495 0 1754900 -10.002495 -10.002495 -0.0019963078 0.01272089 -0.0085543979 -0.010155416 -10.002495 0 1755000 -10.002495 -10.002495 -0.00057064859 1.8753423e-05 -0.00056166398 -0.0011690352 -10.002495 0 1755100 -10.002495 -10.002495 -4.0231162e-05 -8.4732941e-05 -6.82923e-05 3.2331755e-05 -10.002495 0 1755200 -10.002495 -10.002495 1.6203923e-05 1.6009571e-05 1.5538736e-06 3.1048323e-05 -10.002495 0 1755250 -10.002495 -10.002495 8.349217e-07 9.0843237e-07 7.9454235e-07 8.017904e-07 -10.002495 0 Loop time of 5.62989 on 1 procs for 719 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 = -10.0014816879 -10.002495274 -10.002495274 Force two-norm initial, final = 0.113084 5.3097e-09 Force max component initial, final = 0.110498 2.3824e-09 Final line search alpha, max atom move = 0.5 1.1912e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4226 | 5.4226 | 5.4226 | 0.0 | 96.32 Neigh | 0.039527 | 0.039527 | 0.039527 | 0.0 | 0.70 Comm | 0.04235 | 0.04235 | 0.04235 | 0.0 | 0.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.02 Other | | 0.1243 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755250 -10.009976 -10.009976 -14.624475 -2.9571332 1.6830538 -42.599346 -10.009976 0 1755300 -10.010973 -10.010973 4.5109637 8.70055 4.9545616 -0.12222045 -10.010973 0 1755400 -10.011038 -10.011038 0.053432173 0.076157729 0.010826039 0.073312751 -10.011038 0 1755500 -10.011039 -10.011039 0.00070386643 -0.021378185 -0.014245141 0.037734925 -10.011039 0 1755600 -10.011039 -10.011039 -0.022680316 -0.11906619 -0.021559902 0.072585141 -10.011039 0 1755700 -10.011039 -10.011039 -0.0032532307 0.0010828952 -0.0040189536 -0.0068236336 -10.011039 0 1755800 -10.011039 -10.011039 -0.024068565 -0.011373421 -0.0234691 -0.037363174 -10.011039 0 1755900 -10.011039 -10.011039 -0.0013363632 -0.0019058194 -0.00073947724 -0.0013637931 -10.011039 0 1755956 -10.011039 -10.011039 -1.8033452e-07 3.7830081e-07 -6.5670999e-07 -2.6259437e-07 -10.011039 0 Loop time of 5.46001 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0099756548 -10.0110390547 -10.0110390547 Force two-norm initial, final = 0.114699 2.68457e-07 Force max component initial, final = 0.111731 5.36775e-08 Final line search alpha, max atom move = 0.5 2.68388e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2626 | 5.2626 | 5.2626 | 0.0 | 96.38 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 0.68 Comm | 0.041229 | 0.041229 | 0.041229 | 0.0 | 0.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.1179 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 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 : 1755956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755956 -10.018401 -10.018401 -14.177162 -4.9931853 3.0021657 -40.540467 -10.018401 0 1756000 -10.019313 -10.019313 1.2030987 1.6989631 1.2440403 0.66629267 -10.019313 0 1756100 -10.01938 -10.01938 -0.025610995 -0.02096113 0.02304938 -0.078921236 -10.01938 0 1756200 -10.019381 -10.019381 -0.069847419 -0.056354037 -0.035369324 -0.1178189 -10.019381 0 1756300 -10.019381 -10.019381 -0.0067184103 -0.012254388 -0.001028891 -0.0068719524 -10.019381 0 1756400 -10.019381 -10.019381 1.5980811e-05 -0.00025013786 -0.00029884693 0.00059692722 -10.019381 0 1756500 -10.019381 -10.019381 -0.00072910569 6.8143726e-05 -0.0011630126 -0.0010924482 -10.019381 0 1756600 -10.019381 -10.019381 9.4902791e-06 6.0859179e-06 1.4599568e-05 7.7853514e-06 -10.019381 0 1756663 -10.019381 -10.019381 -3.7198536e-08 1.8309034e-08 -3.7200325e-08 -9.2704315e-08 -10.019381 0 Loop time of 5.52336 on 1 procs for 707 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 = -10.0184005826 -10.0193806148 -10.0193806148 Force two-norm initial, final = 0.109915 7.47337e-09 Force max component initial, final = 0.106264 1.58056e-09 Final line search alpha, max atom move = 0.5 7.90281e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3266 | 5.3266 | 5.3266 | 0.0 | 96.44 Neigh | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.60 Comm | 0.041727 | 0.041727 | 0.041727 | 0.0 | 0.76 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.02 Other | | 0.1208 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 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 : 1756663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756663 -10.025921 -10.025921 -12.460404 -7.2371026 4.7493211 -34.893431 -10.025921 0 1756700 -10.026596 -10.026596 -0.24318592 0.096178292 0.33231913 -1.1580552 -10.026596 0 1756800 -10.026653 -10.026653 0.13864092 0.11947424 -0.059838972 0.35628748 -10.026653 0 1756900 -10.026655 -10.026655 -0.030423119 -0.049254539 0.14042536 -0.18244017 -10.026655 0 1757000 -10.026657 -10.026657 -0.23406699 -0.27101847 -0.21293107 -0.21825144 -10.026657 0 1757100 -10.026659 -10.026659 0.010261107 -0.004637612 0.091180385 -0.055759452 -10.026659 0 1757200 -10.026659 -10.026659 -0.019041685 -0.031128481 -0.012435478 -0.013561097 -10.026659 0 1757300 -10.026659 -10.026659 -0.0022561531 0.0031489061 -0.008797307 -0.0011200583 -10.026659 0 1757400 -10.026659 -10.026659 0.00055696331 0.0010736799 -0.00069868982 0.0012958999 -10.026659 0 1757500 -10.026659 -10.026659 6.1091748e-05 -0.00011014607 0.00018939338 0.00010402793 -10.026659 0 1757600 -10.026659 -10.026659 -5.7158147e-05 -8.1508586e-06 -0.00011222013 -5.1103449e-05 -10.026659 0 1757700 -10.026659 -10.026659 -1.5831865e-06 -4.2727099e-05 1.4923229e-05 2.305431e-05 -10.026659 0 1757800 -10.026659 -10.026659 1.4951025e-05 2.5178705e-05 2.2358739e-05 -2.6843705e-06 -10.026659 0 1757900 -10.026659 -10.026659 8.1391587e-06 1.5615459e-05 2.11265e-05 -1.2324483e-05 -10.026659 0 1758000 -10.026659 -10.026659 5.6640947e-07 2.935116e-06 2.099876e-06 -3.3357635e-06 -10.026659 0 1758100 -10.026659 -10.026659 -1.5761763e-07 -6.3922712e-08 -1.9135928e-07 -2.1757089e-07 -10.026659 0 1758196 -10.026659 -10.026659 -5.6357147e-10 2.6051273e-09 -2.6295505e-09 -1.6662912e-09 -10.026659 0 Loop time of 11.7582 on 1 procs for 1533 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.02592094 -10.0266589194 -10.0266589194 Force two-norm initial, final = 0.0964188 1.7704e-11 Force max component initial, final = 0.0914091 6.88442e-12 Final line search alpha, max atom move = 1 6.88442e-12 Iterations, force evaluations = 1533 3060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 96.79 Neigh | 0.030674 | 0.030674 | 0.030674 | 0.0 | 0.26 Comm | 0.085476 | 0.085476 | 0.085476 | 0.0 | 0.73 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.02 Other | | 0.2588 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 1758196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758196 -10.031529 -10.031529 -9.4635192 -9.3720684 6.8868449 -25.905334 -10.031529 0 1758200 -10.031652 -10.031652 -6.8698574 15.365086 3.9157984 -39.890457 -10.031652 0 1758300 -10.031916 -10.031916 -0.25112094 -0.02017652 -0.29642439 -0.4367619 -10.031916 0 1758400 -10.031918 -10.031918 0.066487941 0.040465702 0.057139958 0.10185816 -10.031918 0 1758500 -10.031918 -10.031918 0.0054519036 0.0072436864 0.019561647 -0.010449622 -10.031918 0 1758600 -10.031918 -10.031918 0.0058672202 -0.0040141737 0.0096123347 0.0120035 -10.031918 0 1758700 -10.031918 -10.031918 0.00078868813 0.0015521111 0.00091378748 -9.9834196e-05 -10.031918 0 1758800 -10.031918 -10.031918 -2.7876491e-05 -1.4937955e-07 -2.1065908e-05 -6.2414185e-05 -10.031918 0 1758900 -10.031918 -10.031918 1.5860988e-07 2.1076286e-05 3.1239816e-05 -5.1840273e-05 -10.031918 0 1758907 -10.031918 -10.031918 3.0717654e-08 3.4328214e-07 -2.0471994e-07 -4.6409242e-08 -10.031918 0 Loop time of 5.6291 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0315291305 -10.0319180655 -10.0319180655 Force two-norm initial, final = 0.0758935 1.34102e-08 Force max component initial, final = 0.0678299 2.84968e-09 Final line search alpha, max atom move = 0.5 1.42484e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4442 | 5.4442 | 5.4442 | 0.0 | 96.72 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.35 Comm | 0.040638 | 0.040638 | 0.040638 | 0.0 | 0.72 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.02 Other | | 0.1237 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 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 : 1758907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758907 -10.034415 -10.034415 -5.0751588 -11.349846 9.1308066 -13.006437 -10.034415 0 1759000 -10.034516 -10.034516 -0.051400191 -0.019768928 -0.088486492 -0.045945155 -10.034516 0 1759100 -10.034516 -10.034516 -0.021751573 0.019433756 -0.093141607 0.0084531326 -10.034516 0 1759200 -10.034516 -10.034516 -0.01649962 -0.013479738 -0.023639566 -0.012379556 -10.034516 0 1759300 -10.034516 -10.034516 0.00029885351 -0.0042141309 0.01013095 -0.0050202585 -10.034516 0 1759400 -10.034516 -10.034516 0.00039833933 0.0024055856 -0.002387954 0.0011773864 -10.034516 0 1759500 -10.034516 -10.034516 -1.2887219e-05 -3.6613769e-05 1.8627437e-05 -2.0675323e-05 -10.034516 0 1759600 -10.034516 -10.034516 1.467365e-06 2.7597934e-06 -9.7549946e-08 1.7398516e-06 -10.034516 0 1759613 -10.034516 -10.034516 -9.2499183e-10 2.5302431e-08 -3.0009084e-09 -2.5076498e-08 -10.034516 0 Loop time of 5.58508 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0344148595 -10.0345159605 -10.0345159605 Force two-norm initial, final = 0.0516947 7.52811e-10 Force max component initial, final = 0.0340441 1.75672e-10 Final line search alpha, max atom move = 0.5 8.78359e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4092 | 5.4092 | 5.4092 | 0.0 | 96.85 Neigh | 0.013527 | 0.013527 | 0.013527 | 0.0 | 0.24 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 0.72 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.02 Other | | 0.1212 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759613 -10.034457 -10.034457 0.11384944 -10.854652 10.905627 0.29057371 -10.034457 0 1759697 -10.034465 -10.034465 -1.2238926e-06 -1.7595936e-05 9.613561e-06 4.3106969e-06 -10.034465 0 Loop time of 0.681108 on 1 procs for 84 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0344567441 -10.0344645958 -10.0344645958 Force two-norm initial, final = 0.0402756 7.71042e-07 Force max component initial, final = 0.0285404 1.70397e-07 Final line search alpha, max atom move = 0.5 8.51987e-08 Iterations, force evaluations = 84 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66162 | 0.66162 | 0.66162 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046954 | 0.0046954 | 0.0046954 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Other | | 0.01468 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 3:54:40 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (6.42808 3.71126 175.753) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57078 7.42251 9.09068 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.8429166 -9.8429166 338.66533 -26.728977 -26.728977 1069.4539 -9.8429166 0 100 -9.9949729 -9.9949729 -4.1571995 -1.7732422 2.8420534 -13.54041 -9.9949729 0 200 -9.9959271 -9.9959271 -8.1534724 -7.9034084 1.0809019 -17.637911 -9.9959271 0 300 -9.9961122 -9.9961122 1.7649063 2.0316007 1.1958655 2.0672527 -9.9961122 0 400 -9.996124 -9.996124 0.13903023 -0.044247772 -0.015199133 0.4765376 -9.996124 0 500 -9.9961261 -9.9961261 0.24036569 0.15231361 0.058727514 0.51005594 -9.9961261 0 600 -9.9961267 -9.9961267 0.025547535 0.0045512562 -0.023153575 0.095244924 -9.9961267 0 700 -9.9961268 -9.9961268 0.00617254 -0.0049929054 -0.016362229 0.039872755 -9.9961268 0 800 -9.9995861 -9.9995861 45.755173 35.939546 43.301068 58.024905 -9.9995861 0 900 -10.021702 -10.021702 -7.3184673 -13.974725 -14.158325 6.1776476 -10.021702 0 1000 -10.0275 -10.0275 -0.94778042 0.093588259 -0.37852282 -2.5584067 -10.0275 0 1100 -10.029682 -10.029682 0.73601688 1.283979 -3.9431304 4.8672021 -10.029682 0 1200 -10.030926 -10.030926 1.4460116 1.3382398 2.3545626 0.64523234 -10.030926 0 1300 -10.031805 -10.031805 5.9849688 -6.2797464 13.593825 10.640827 -10.031805 0 1400 -10.032468 -10.032468 0.39372084 1.3101814 0.2395332 -0.36855204 -10.032468 0 1500 -10.032477 -10.032477 0.39256195 0.57238148 0.4299988 0.17530559 -10.032477 0 1600 -10.032483 -10.032483 0.38265747 0.59638875 0.40516328 0.14642038 -10.032483 0 1700 -10.032489 -10.032489 0.47545135 0.4048051 0.68437132 0.33717763 -10.032489 0 1800 -10.032502 -10.032502 -0.12297973 -0.089893891 -0.31039356 0.031348252 -10.032502 0 1900 -10.032509 -10.032509 0.0071677415 -0.25160713 0.13182056 0.1412898 -10.032509 0 2000 -10.032509 -10.032509 -0.074755662 -0.040968099 0.03211913 -0.21541802 -10.032509 0 2100 -10.032511 -10.032511 0.086300227 -0.07992772 0.26280247 0.076025934 -10.032511 0 2200 -10.032512 -10.032512 -0.0044885709 -0.015766689 0.034176824 -0.031875847 -10.032512 0 2300 -10.032512 -10.032512 0.034270438 0.016962486 0.029082576 0.056766253 -10.032512 0 2400 -10.032512 -10.032512 -0.0087179365 -0.0097965041 -0.01785972 0.0015024142 -10.032512 0 2500 -10.032512 -10.032512 -0.00019632747 -0.012287831 0.0018562039 0.0098426448 -10.032512 0 2600 -10.032512 -10.032512 -0.003923569 -0.0066397427 -0.0054611354 0.00033017101 -10.032512 0 2700 -10.032512 -10.032512 -0.0017771796 -0.00072400106 -0.0021118092 -0.0024957286 -10.032512 0 2800 -10.032512 -10.032512 -0.00027534286 0.00057124647 0.001090603 -0.0024878781 -10.032512 0 2900 -10.032512 -10.032512 -0.0001740033 0.0007983752 -0.0011251174 -0.00019526769 -10.032512 0 2979 -10.032512 -10.032512 -0.00016495068 0.00044346581 -0.00076461384 -0.000173704 -10.032512 0 Loop time of 21.2731 on 1 procs for 2979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84291656638 -10.032512455 -10.032512455 Force two-norm initial, final = 2.94859 2.74055e-06 Force max component initial, final = 2.79871 1.99675e-06 Final line search alpha, max atom move = 1 1.99675e-06 Iterations, force evaluations = 2979 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 94.58 Neigh | 0.50216 | 0.50216 | 0.50216 | 0.0 | 2.36 Comm | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.88 Output | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4616 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 508 Dangerous builds = 297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2979 -9.8418022 -9.8418022 336.97097 70.357991 -120.90271 1061.4576 -9.8418022 0 3000 -9.9849469 -9.9849469 28.246601 16.65472 -19.10673 87.191813 -9.9849469 0 3100 -9.9922008 -9.9922008 -0.68312631 2.4256561 -5.2020495 0.72701448 -9.9922008 0 3200 -9.9931573 -9.9931573 1.0480452 6.6331454 2.8130287 -6.3020385 -9.9931573 0 3300 -9.9987324 -9.9987324 -12.695304 -19.512136 -5.7345686 -12.839208 -9.9987324 0 3400 -10.022855 -10.022855 -17.030545 -56.357691 -16.344547 21.610603 -10.022855 0 3500 -10.029071 -10.029071 -2.1430179 -2.6692179 -2.177182 -1.5826537 -10.029071 0 3600 -10.032184 -10.032184 -0.74782669 -1.2186843 -0.58552794 -0.43926782 -10.032184 0 3700 -10.032922 -10.032922 -0.036769265 -3.7917895 7.2337579 -3.5522762 -10.032922 0 3800 -10.033513 -10.033513 -1.2879895 -1.0564526 0.065203556 -2.8727195 -10.033513 0 3900 -10.033874 -10.033874 1.1808798 0.23040261 -0.18315578 3.4953927 -10.033874 0 4000 -10.03433 -10.03433 0.19068812 -0.15076602 0.58274386 0.14008651 -10.03433 0 4100 -10.034454 -10.034454 2.9305906 0.83114134 3.4604718 4.5001586 -10.034454 0 4200 -10.034747 -10.034747 0.17271366 -0.19491177 0.31452488 0.39852787 -10.034747 0 4300 -10.034777 -10.034777 -0.13953485 -0.74357928 0.51099364 -0.18601892 -10.034777 0 4400 -10.034781 -10.034781 0.015557729 -0.037668629 0.14255955 -0.058217731 -10.034781 0 4500 -10.034787 -10.034787 0.01412308 -0.070826739 -0.11153855 0.22473453 -10.034787 0 4600 -10.034792 -10.034792 0.16614371 0.00030556686 0.24432518 0.25380037 -10.034792 0 4700 -10.034793 -10.034793 -0.031259299 -0.11957385 0.15207442 -0.12627847 -10.034793 0 4800 -10.034793 -10.034793 0.080910396 0.1262701 0.024110864 0.09235022 -10.034793 0 4900 -10.034793 -10.034793 0.0057155643 0.0093563948 0.011974351 -0.004184053 -10.034793 0 5000 -10.034793 -10.034793 -0.017195902 -0.030754184 0.026373363 -0.047206886 -10.034793 0 5100 -10.034793 -10.034793 0.00016256097 -0.0041537366 0.0072674132 -0.0026259937 -10.034793 0 5200 -10.034793 -10.034793 -0.0029382112 0.004469713 -0.0025673462 -0.010717 -10.034793 0 5300 -10.034793 -10.034793 0.00053420488 0.00042890469 -0.00033448573 0.0015081957 -10.034793 0 5400 -10.034793 -10.034793 -0.0010075635 -0.00098326412 -0.00053742889 -0.0015019976 -10.034793 0 5500 -10.034793 -10.034793 -0.00029607222 -0.00051191682 -1.3901922e-05 -0.00036239791 -10.034793 0 5600 -10.034793 -10.034793 3.4294168e-05 -0.00028561069 0.00038727746 1.2157295e-06 -10.034793 0 5700 -10.034793 -10.034793 0.00016988523 0.00015348777 0.00017814215 0.00017802578 -10.034793 0 5795 -10.034793 -10.034793 8.2418184e-06 1.5857022e-05 2.462184e-05 -1.5753407e-05 -10.034793 0 Loop time of 20.4764 on 1 procs for 2816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84180220572 -10.0347934404 -10.0347934404 Force two-norm initial, final = 2.94616 1.00437e-07 Force max component initial, final = 2.77817 6.45794e-08 Final line search alpha, max atom move = 1 6.45794e-08 Iterations, force evaluations = 2816 5616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 94.32 Neigh | 0.54454 | 0.54454 | 0.54454 | 0.0 | 2.66 Comm | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.89 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4366 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 558 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 : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -10.034761 -10.034761 0.060628589 -1.782742 1.8036469 0.16098087 -10.034761 0 5800 -10.034761 -10.034761 0.11522852 0.17809381 0.24994279 -0.08235105 -10.034761 0 5900 -10.034761 -10.034761 -7.5931644e-05 -0.00016728537 7.7812635e-05 -0.0001383222 -10.034761 0 5923 -10.034761 -10.034761 -2.1099639e-05 3.7479584e-05 -0.0001021792 1.4007008e-06 -10.034761 0 Loop time of 0.920013 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0347610873 -10.0347613139 -10.0347613139 Force two-norm initial, final = 0.00665078 4.83159e-07 Force max component initial, final = 0.00472013 2.6739e-07 Final line search alpha, max atom move = 0.5 1.33695e-07 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89288 | 0.89288 | 0.89288 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067503 | 0.0067503 | 0.0067503 | 0.0 | 0.73 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Other | | 0.02019 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 5923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5923 -10.034667 -10.034667 0.17705748 -1.7618632 1.823148 0.46988761 -10.034667 0 6000 -10.034667 -10.034667 -0.00041232135 -0.00094224471 0.0043431731 -0.0046378924 -10.034667 0 6100 -10.034667 -10.034667 0.00024734355 -0.00082651718 0.0010961523 0.00047239548 -10.034667 0 6200 -10.034667 -10.034667 -0.00077193546 -0.0014905695 -0.001317402 0.00049216512 -10.034667 0 6212 -10.034667 -10.034667 -8.9698397e-05 -0.00054366634 5.800671e-05 0.00021656444 -10.034667 0 Loop time of 2.06441 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0346668251 -10.0346671585 -10.0346671585 Force two-norm initial, final = 0.0067541 1.67132e-06 Force max component initial, final = 0.00477117 1.42285e-06 Final line search alpha, max atom move = 1 1.42285e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0039 | 2.0039 | 2.0039 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Other | | 0.04526 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 6212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6212 -10.034514 -10.034514 0.28715727 -1.7381107 1.8380133 0.76156925 -10.034514 0 6300 -10.034515 -10.034515 0.016578573 0.03506961 -0.034351695 0.049017804 -10.034515 0 6400 -10.034515 -10.034515 -0.00079577038 -0.00010959257 -0.0017729314 -0.00050478721 -10.034515 0 6500 -10.034515 -10.034515 0.00041129078 0.0014289057 0.0005188864 -0.00071391982 -10.034515 0 6567 -10.034515 -10.034515 4.2838581e-08 -1.477462e-06 -1.8195628e-06 3.4255406e-06 -10.034515 0 Loop time of 2.50983 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 = -10.0345139867 -10.0345145162 -10.0345145162 Force two-norm initial, final = 0.00692933 1.2653e-07 Force max component initial, final = 0.0048101 2.55544e-08 Final line search alpha, max atom move = 0.5 1.27772e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4361 | 2.4361 | 2.4361 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.72 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.02 Other | | 0.05527 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 6567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6567 -10.034306 -10.034306 0.39067153 -1.7100949 1.8477415 1.0343681 -10.034306 0 6600 -10.034307 -10.034307 -0.070806951 -0.14630839 0.033954842 -0.1000673 -10.034307 0 6700 -10.034307 -10.034307 -0.00052610468 -0.0035613895 0.00033777918 0.0016452963 -10.034307 0 6800 -10.034307 -10.034307 -0.0010598722 -0.0040040488 0.0015937586 -0.00076932652 -10.034307 0 6900 -10.034307 -10.034307 -2.8459109e-05 -0.0002292055 -2.4159892e-06 0.00014624416 -10.034307 0 6922 -10.034307 -10.034307 1.8959418e-07 -2.8518806e-07 7.1104914e-07 1.4292146e-07 -10.034307 0 Loop time of 2.51467 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 = -10.0343063627 -10.0343071573 -10.0343071573 Force two-norm initial, final = 0.0071511 2.44284e-07 Force max component initial, final = 0.0048356 5.19215e-08 Final line search alpha, max atom move = 0.5 2.59607e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4399 | 2.4399 | 2.4399 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.74 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Other | | 0.05558 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 6922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6922 -10.034048 -10.034048 0.48700906 -1.6798437 1.8527019 1.288169 -10.034048 0 7000 -10.034049 -10.034049 0.039765041 0.042237404 0.10584262 -0.028784899 -10.034049 0 7100 -10.034049 -10.034049 0.00083378546 -0.00053354938 0.0040092446 -0.00097433887 -10.034049 0 7200 -10.034049 -10.034049 0.0011022209 0.0075186448 -0.0021172168 -0.0020947655 -10.034049 0 7300 -10.034049 -10.034049 2.1009603e-05 0.0002774387 0.00024311179 -0.00045752168 -10.034049 0 7400 -10.034049 -10.034049 0.00013944189 0.00019366327 0.00016797894 5.6683475e-05 -10.034049 0 7500 -10.034049 -10.034049 0.00010778603 4.5022314e-05 4.2906371e-05 0.00023542941 -10.034049 0 7600 -10.034049 -10.034049 -1.85604e-05 -8.4636127e-05 -6.8413078e-05 9.7368006e-05 -10.034049 0 7632 -10.034049 -10.034049 -4.4993088e-07 -8.1408669e-07 -3.3113775e-07 -2.045682e-07 -10.034049 0 Loop time of 4.94579 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0340479086 -10.0340490206 -10.0340490206 Force two-norm initial, final = 0.00740399 4.24759e-08 Force max component initial, final = 0.00484864 8.73318e-09 Final line search alpha, max atom move = 0.5 4.36659e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7999 | 4.7999 | 4.7999 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036043 | 0.036043 | 0.036043 | 0.0 | 0.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.02 Other | | 0.1089 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 7632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7632 -10.033743 -10.033743 0.57601838 -1.6471695 1.8529567 1.5222679 -10.033743 0 7700 -10.033744 -10.033744 -0.11622486 -0.093822927 -0.14013468 -0.11471698 -10.033744 0 7800 -10.033744 -10.033744 -0.017965803 -0.058150121 -0.026296354 0.030549066 -10.033744 0 7900 -10.033744 -10.033744 0.0025153428 -0.0019260928 0.0013128504 0.0081592708 -10.033744 0 8000 -10.033744 -10.033744 0.0010477716 0.00354511 0.00095395711 -0.0013557522 -10.033744 0 8100 -10.033744 -10.033744 -2.1042113e-05 -3.6350026e-05 -2.9672382e-05 2.8960694e-06 -10.033744 0 8124 -10.033744 -10.033744 -1.7393869e-06 1.0344357e-05 9.7731954e-06 -2.5335713e-05 -10.033744 0 Loop time of 3.4458 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0337426901 -10.0337441558 -10.0337441558 Force two-norm initial, final = 0.00767026 9.02095e-08 Force max component initial, final = 0.00484939 6.63059e-08 Final line search alpha, max atom move = 1 6.63059e-08 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3445 | 3.3445 | 3.3445 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 0.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.02 Other | | 0.07568 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 8124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8124 -10.033395 -10.033395 0.72205488 -1.4615004 1.8815267 1.7461383 -10.033395 0 8200 -10.033397 -10.033397 0.00078814569 0.027323509 -0.10181424 0.076855166 -10.033397 0 8300 -10.033397 -10.033397 -0.0030854566 -0.01218579 -0.003733916 0.0066633362 -10.033397 0 8400 -10.033397 -10.033397 -0.00022646273 -0.00035424777 -0.00040238395 7.7243524e-05 -10.033397 0 8489 -10.033397 -10.033397 -9.3029688e-09 -4.7727348e-08 2.6294901e-09 1.7188951e-08 -10.033397 0 Loop time of 2.5435 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0333953086 -10.0333971518 -10.0333971518 Force two-norm initial, final = 0.00780351 4.51945e-09 Force max component initial, final = 0.00492425 8.75424e-10 Final line search alpha, max atom move = 0.5 4.37712e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4691 | 2.4691 | 2.4691 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Other | | 0.05552 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 8489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8489 -10.033011 -10.033011 0.92480535 -1.270244 1.8505059 2.1941542 -10.033011 0 8500 -10.033013 -10.033013 -0.067003145 -0.067288104 -0.029413394 -0.10430794 -10.033013 0 8600 -10.033013 -10.033013 0.030728306 0.026720718 0.023957309 0.04150689 -10.033013 0 8700 -10.033013 -10.033013 0.00024390788 0.001499302 0.0016540402 -0.0024216186 -10.033013 0 8800 -10.033013 -10.033013 -0.0065470429 -0.0022242335 -0.0053887784 -0.012028117 -10.033013 0 8900 -10.033013 -10.033013 -0.00018142562 -0.00016227153 -0.00067448661 0.00029248127 -10.033013 0 9000 -10.033013 -10.033013 2.3588641e-05 2.7901597e-05 1.9347269e-05 2.3517057e-05 -10.033013 0 9100 -10.033013 -10.033013 -1.2116178e-06 -3.4393157e-07 8.0889539e-07 -4.0998171e-06 -10.033013 0 9195 -10.033013 -10.033013 2.7882166e-09 4.6875597e-10 7.3280526e-09 5.6784119e-10 -10.033013 0 Loop time of 4.9507 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 = -10.0330107051 -10.0330130916 -10.0330130916 Force two-norm initial, final = 0.00830122 7.241e-10 Force max component initial, final = 0.00574258 1.45611e-10 Final line search alpha, max atom move = 0.5 7.28057e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8025 | 4.8025 | 4.8025 | 0.0 | 97.01 Neigh | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.03 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 0.73 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.1094 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 9195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9195 -10.032593 -10.032593 0.79585123 -1.5394635 1.825686 2.1013311 -10.032593 0 9200 -10.032594 -10.032594 -0.19766565 -1.2275245 1.8190004 -1.1844729 -10.032594 0 9300 -10.032595 -10.032595 -0.0056627884 -0.01961298 -0.019105093 0.021729708 -10.032595 0 9400 -10.032595 -10.032595 -0.015978255 -0.010068223 -0.032058996 -0.0058075466 -10.032595 0 9500 -10.032595 -10.032595 -0.00065721662 -0.00068248613 -0.00046695507 -0.00082220868 -10.032595 0 9550 -10.032595 -10.032595 -3.8574757e-08 4.5993258e-07 -1.0781189e-06 5.02462e-07 -10.032595 0 Loop time of 2.47009 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0325927295 -10.0325953125 -10.0325953125 Force two-norm initial, final = 0.00842335 1.16751e-07 Force max component initial, final = 0.0054998 2.49582e-08 Final line search alpha, max atom move = 0.5 1.24791e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3975 | 2.3975 | 2.3975 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.73 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.0541 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 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 : 9550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9550 -10.032145 -10.032145 0.98408724 -1.3739483 1.9919129 2.3342972 -10.032145 0 9600 -10.032148 -10.032148 -0.0059867907 -0.053880866 0.010552149 0.025368344 -10.032148 0 9700 -10.032148 -10.032148 0.016381186 0.018442399 0.021758184 0.0089429754 -10.032148 0 9800 -10.032148 -10.032148 0.00039385271 0.00037147819 0.00028583491 0.00052424503 -10.032148 0 9900 -10.032148 -10.032148 0.00011701072 0.00017065451 0.00011004659 7.0331068e-05 -10.032148 0 9955 -10.032148 -10.032148 -4.7525698e-06 2.4905284e-05 -3.3570658e-05 -5.5923353e-06 -10.032148 0 Loop time of 2.85479 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.032144902 -10.0321479404 -10.0321479404 Force two-norm initial, final = 0.00890835 1.12257e-07 Force max component initial, final = 0.0061097 8.78663e-08 Final line search alpha, max atom move = 1 8.78663e-08 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7689 | 2.7689 | 2.7689 | 0.0 | 96.99 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.07 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.73 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.02 Other | | 0.0626 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 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 : 9955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -10.031672 -10.031672 1.0996871 -1.3183955 1.9626365 2.6548204 -10.031672 0 10000 -10.031675 -10.031675 0.056826464 0.36333112 -0.29207076 0.09921903 -10.031675 0 10100 -10.031675 -10.031675 0.011682625 0.032916969 0.012406954 -0.010276048 -10.031675 0 10200 -10.031675 -10.031675 0.00043212272 0.0017944396 -0.00027586702 -0.0002222044 -10.031675 0 10300 -10.031675 -10.031675 -0.00026362488 -2.0888952e-05 -0.00045186843 -0.00031811724 -10.031675 0 10310 -10.031675 -10.031675 -2.5775207e-07 -2.4636514e-06 3.4597598e-07 1.3444192e-06 -10.031675 0 Loop time of 2.47068 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0316719255 -10.0316754344 -10.0316754344 Force two-norm initial, final = 0.00942067 2.29726e-07 Force max component initial, final = 0.00694884 4.77268e-08 Final line search alpha, max atom move = 0.5 2.38634e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3959 | 2.3959 | 2.3959 | 0.0 | 96.97 Neigh | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.08 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.02 Other | | 0.05411 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 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 : 10310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10310 -10.031178 -10.031178 1.2081229 -1.2840109 1.7758488 3.1325307 -10.031178 0 10400 -10.031182 -10.031182 0.012517501 0.015238061 -0.013702926 0.036017368 -10.031182 0 10500 -10.031182 -10.031182 -0.0031708861 -0.0089220855 0.00029207137 -0.00088264399 -10.031182 0 10600 -10.031182 -10.031182 0.00049925635 0.0012937239 -0.00022951568 0.00043356083 -10.031182 0 10665 -10.031182 -10.031182 -1.7167604e-06 5.7703709e-06 1.073712e-06 -1.1994364e-05 -10.031182 0 Loop time of 2.46312 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 = -10.0311775753 -10.0311816013 -10.0311816013 Force two-norm initial, final = 0.0101255 4.39741e-07 Force max component initial, final = 0.00819952 1.06399e-07 Final line search alpha, max atom move = 0.5 5.31996e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3884 | 2.3884 | 2.3884 | 0.0 | 96.97 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.07 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.74 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Other | | 0.05445 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 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 : 10665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10665 -10.030666 -10.030666 0.98528245 -1.3750377 1.7326216 2.5982634 -10.030666 0 10700 -10.030669 -10.030669 0.059124733 0.04330362 0.1193641 0.014706475 -10.030669 0 10800 -10.030669 -10.030669 -0.0007282624 0.00044110388 -0.0023513789 -0.00027451213 -10.030669 0 10900 -10.030669 -10.030669 -1.2795165e-05 -5.6917292e-05 1.3164996e-05 5.3667992e-06 -10.030669 0 11000 -10.030669 -10.030669 5.4055103e-07 1.4687453e-06 -1.2013558e-06 1.3542636e-06 -10.030669 0 11025 -10.030669 -10.030669 3.8145282e-09 -5.5586027e-07 8.406483e-08 4.8323902e-07 -10.030669 0 Loop time of 2.57414 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 = -10.0306655132 -10.0306693142 -10.0306693142 Force two-norm initial, final = 0.00907061 2.39868e-09 Force max component initial, final = 0.00680132 1.45514e-09 Final line search alpha, max atom move = 0.5 7.27571e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4964 | 2.4964 | 2.4964 | 0.0 | 96.98 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.06 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.02 Other | | 0.05683 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 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 : 11025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11025 -10.030137 -10.030137 1.0166523 -1.3332304 1.7029445 2.6802426 -10.030137 0 11100 -10.030141 -10.030141 0.023775246 0.11863995 -0.04876915 0.001454935 -10.030141 0 11200 -10.030141 -10.030141 0.0050159703 0.0046541437 0.0012329115 0.0091608555 -10.030141 0 11300 -10.030141 -10.030141 0.00040608583 -0.0038797188 0.0046396818 0.00045829448 -10.030141 0 11400 -10.030141 -10.030141 -0.0039745731 -0.0046000382 -0.0018161949 -0.0055074864 -10.030141 0 11500 -10.030141 -10.030141 -4.1314841e-05 -1.6800183e-05 2.004459e-05 -0.00012718893 -10.030141 0 11600 -10.030141 -10.030141 6.3828682e-09 1.4238671e-07 3.898062e-08 -1.6221872e-07 -10.030141 0 11653 -10.030141 -10.030141 -4.9106703e-07 -1.0756796e-06 -5.5168067e-07 1.5415916e-07 -10.030141 0 Loop time of 4.38257 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0301373776 -10.0301413963 -10.0301413963 Force two-norm initial, final = 0.00916107 3.19442e-09 Force max component initial, final = 0.00701613 2.81602e-09 Final line search alpha, max atom move = 1 2.81602e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2515 | 4.2515 | 4.2515 | 0.0 | 97.01 Neigh | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.05 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 0.73 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.02 Other | | 0.09634 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 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 : 11653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11653 -10.029597 -10.029597 1.1711809 -1.2460799 1.9347251 2.8248977 -10.029597 0 11700 -10.029601 -10.029601 -0.036453499 -0.0050925087 -0.084988973 -0.019279016 -10.029601 0 11800 -10.029602 -10.029602 -0.0050182787 -0.010785087 -0.010138471 0.0058687225 -10.029602 0 11900 -10.029602 -10.029602 -0.0017652558 -0.0056258791 0.00089513677 -0.00056502501 -10.029602 0 12000 -10.029602 -10.029602 -0.00044121306 7.5606447e-05 0.00038850849 -0.0017877541 -10.029602 0 12015 -10.029602 -10.029602 4.7257063e-05 3.9116683e-05 0.00012231982 -1.966531e-05 -10.029602 0 Loop time of 2.47906 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0295973474 -10.0296016771 -10.0296016771 Force two-norm initial, final = 0.00968455 4.26063e-07 Force max component initial, final = 0.00739505 3.20213e-07 Final line search alpha, max atom move = 0.5 1.60107e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4041 | 2.4041 | 2.4041 | 0.0 | 96.98 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.07 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 0.74 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.02 Other | | 0.05457 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 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 : 12015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12015 -10.029049 -10.029049 1.0603908 -1.2485459 1.6345741 2.7951443 -10.029049 0 12100 -10.029053 -10.029053 -0.036956535 -0.099186245 0.060402729 -0.072086089 -10.029053 0 12200 -10.029053 -10.029053 0.0028289787 0.0048878564 0.0032159749 0.00038310469 -10.029053 0 12300 -10.029053 -10.029053 0.0014021978 0.0030313335 0.0023535268 -0.0011782669 -10.029053 0 12354 -10.029053 -10.029053 -7.3359078e-05 0.00012235263 -0.00014664379 -0.00019578607 -10.029053 0 Loop time of 2.46999 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0290485283 -10.0290528527 -10.0290528527 Force two-norm initial, final = 0.00924149 7.78122e-07 Force max component initial, final = 0.00731744 5.12546e-07 Final line search alpha, max atom move = 1 5.12546e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3945 | 2.3945 | 2.3945 | 0.0 | 96.94 Neigh | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.09 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.73 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.02 Other | | 0.05468 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 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 : 12354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12354 -10.028494 -10.028494 1.2682002 -1.1654944 1.8730214 3.0970738 -10.028494 0 12400 -10.028498 -10.028498 -0.16975097 -0.49768952 0.10736686 -0.11893025 -10.028498 0 12500 -10.028498 -10.028498 -0.0091550819 -0.02384249 -0.019748527 0.016125772 -10.028498 0 12600 -10.028498 -10.028498 0.0001093309 -0.000449784 -0.00017188749 0.00094966419 -10.028498 0 12644 -10.028498 -10.028498 -2.1680306e-05 -1.0044485e-05 -1.2278094e-06 -5.3768625e-05 -10.028498 0 Loop time of 2.01041 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0284936058 -10.0284983247 -10.0284983247 Force two-norm initial, final = 0.0101041 1.66837e-07 Force max component initial, final = 0.00810815 1.40765e-07 Final line search alpha, max atom move = 1 1.40765e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9456 | 1.9456 | 1.9456 | 0.0 | 96.78 Neigh | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 0.23 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.02 Other | | 0.0446 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 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 : 12644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12644 -10.027936 -10.027936 1.0812937 -1.1636219 1.5571797 2.8503231 -10.027936 0 12700 -10.02794 -10.02794 0.072219886 -0.17816331 0.24620152 0.14862145 -10.02794 0 12800 -10.027941 -10.027941 0.0022783518 0.010350773 -0.00033171759 -0.003184 -10.027941 0 12900 -10.027941 -10.027941 0.0077116957 0.0099910093 0.0022438071 0.010900271 -10.027941 0 13000 -10.027941 -10.027941 -2.8945196e-07 -0.0001484492 0.00032524712 -0.00017766628 -10.027941 0 13100 -10.027941 -10.027941 0.0006259799 0.001071782 0.00031802947 0.00048812826 -10.027941 0 13191 -10.027941 -10.027941 6.4509511e-05 2.930363e-05 -8.0302797e-06 0.00017225518 -10.027941 0 Loop time of 3.7773 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0279360564 -10.0279405162 -10.0279405162 Force two-norm initial, final = 0.00919552 4.65515e-07 Force max component initial, final = 0.00746246 4.50979e-07 Final line search alpha, max atom move = 1 4.50979e-07 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6629 | 3.6629 | 3.6629 | 0.0 | 96.97 Neigh | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.06 Comm | 0.027857 | 0.027857 | 0.027857 | 0.0 | 0.74 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.02 Other | | 0.08352 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 13191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13191 -10.027377 -10.027377 1.0848182 -1.1218581 1.5167808 2.8595319 -10.027377 0 13200 -10.02738 -10.02738 -0.35295266 0.18339993 -0.20693117 -1.0353267 -10.02738 0 13300 -10.027382 -10.027382 0.0091414744 0.012172962 0.022870336 -0.0076188753 -10.027382 0 13400 -10.027382 -10.027382 0.0018503418 0.0036005565 0.0028339071 -0.0008834381 -10.027382 0 13500 -10.027382 -10.027382 0.0023264408 0.007171721 -0.0011677139 0.00097531517 -10.027382 0 13600 -10.027382 -10.027382 -0.00014087406 -4.3631074e-05 -7.7777528e-05 -0.00030121357 -10.027382 0 13700 -10.027382 -10.027382 1.6962486e-05 5.5548439e-05 9.3841927e-05 -9.8502908e-05 -10.027382 0 13718 -10.027382 -10.027382 -0.00013377004 -0.00012473383 -0.00014998523 -0.00012659107 -10.027382 0 Loop time of 3.53488 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0273771904 -10.0273816619 -10.0273816619 Force two-norm initial, final = 0.009134 6.46282e-07 Force max component initial, final = 0.00748684 3.92699e-07 Final line search alpha, max atom move = 1 3.92699e-07 Iterations, force evaluations = 527 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4281 | 3.4281 | 3.4281 | 0.0 | 96.98 Neigh | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.06 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 0.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.02 Other | | 0.07792 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 13718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13718 -10.02682 -10.02682 1.0834475 -1.0805578 1.4747398 2.8561604 -10.02682 0 13800 -10.026824 -10.026824 0.00040722961 0.042127218 -0.0029788222 -0.037926707 -10.026824 0 13900 -10.026824 -10.026824 -0.0069445764 -0.0076739922 -0.0021010746 -0.011058662 -10.026824 0 14000 -10.026824 -10.026824 -0.002731666 -0.0046759615 -0.0036193545 0.00010031801 -10.026824 0 14100 -10.026824 -10.026824 0.00030620824 0.00013829917 0.00013226367 0.00064806188 -10.026824 0 14200 -10.026824 -10.026824 4.5150958e-05 0.00018567541 -3.077423e-05 -1.9448303e-05 -10.026824 0 14300 -10.026824 -10.026824 -0.00021898298 -0.00021506836 -0.00018542869 -0.0002564519 -10.026824 0 14400 -10.026824 -10.026824 -1.6613978e-06 -4.0526475e-05 -2.2789105e-05 5.8331386e-05 -10.026824 0 14429 -10.026824 -10.026824 4.9011563e-08 4.4175247e-06 -5.8862475e-06 1.6157575e-06 -10.026824 0 Loop time of 4.9754 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 = -10.0268196833 -10.0268241294 -10.0268241294 Force two-norm initial, final = 0.00904458 4.94438e-08 Force max component initial, final = 0.00747828 1.54123e-08 Final line search alpha, max atom move = 0.5 7.70613e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8267 | 4.8267 | 4.8267 | 0.0 | 97.01 Neigh | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.03 Comm | 0.036225 | 0.036225 | 0.036225 | 0.0 | 0.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.1098 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 14429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14429 -10.026266 -10.026266 1.0781154 -1.0392995 1.4316643 2.8419815 -10.026266 0 14500 -10.02627 -10.02627 0.062788593 -0.074141928 0.066221598 0.19628611 -10.02627 0 14600 -10.02627 -10.02627 -0.0011447096 -0.0025835642 0.0011971318 -0.0020476965 -10.02627 0 14700 -10.02627 -10.02627 -0.00059794189 -0.00049435234 -0.00053647362 -0.0007629997 -10.02627 0 14786 -10.02627 -10.02627 2.8458026e-05 -0.00023694665 -1.868951e-05 0.00034101024 -10.02627 0 Loop time of 2.42831 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0262657247 -10.0262701122 -10.0262701122 Force two-norm initial, final = 0.00893096 1.09086e-06 Force max component initial, final = 0.00744143 8.92892e-07 Final line search alpha, max atom move = 1 8.92892e-07 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3551 | 2.3551 | 2.3551 | 0.0 | 96.98 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.07 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.73 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.0533 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 14786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14786 -10.025717 -10.025717 1.0686914 -0.99878034 1.3872822 2.8175724 -10.025717 0 14800 -10.025721 -10.025721 0.073011233 0.17822168 0.045121754 -0.0043097377 -10.025721 0 14900 -10.025722 -10.025722 -0.011354477 0.0065500809 -0.00075626659 -0.039857246 -10.025722 0 15000 -10.025722 -10.025722 -0.0028512078 0.00096817167 0.0027267288 -0.012248524 -10.025722 0 15100 -10.025722 -10.025722 -0.0011016651 -0.00031829244 0.00045975596 -0.0034464589 -10.025722 0 15200 -10.025722 -10.025722 0.00088728081 -0.00032914163 -0.00026982934 0.0032608134 -10.025722 0 15300 -10.025722 -10.025722 -0.0011071916 -0.0013094718 -0.0011726043 -0.00083949859 -10.025722 0 15400 -10.025722 -10.025722 1.8696526e-05 0.00020851637 2.3794769e-05 -0.00017622156 -10.025722 0 15492 -10.025722 -10.025722 -4.7976201e-09 -1.1078076e-08 -8.1680504e-08 7.8365719e-08 -10.025722 0 Loop time of 4.99472 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 = -10.0257173367 -10.0257216361 -10.0257216361 Force two-norm initial, final = 0.00879427 1.10954e-08 Force max component initial, final = 0.00737778 2.60958e-09 Final line search alpha, max atom move = 0.5 1.30479e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8456 | 4.8456 | 4.8456 | 0.0 | 97.01 Neigh | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.03 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 0.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.02 Other | | 0.1103 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 15492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15492 -10.025176 -10.025176 1.0555143 -0.95817989 1.3419316 2.7827911 -10.025176 0 15500 -10.025179 -10.025179 0.10798614 0.19836174 -0.054349612 0.1799463 -10.025179 0 15600 -10.025181 -10.025181 -0.0012350607 0.040175096 -0.057405397 0.013525119 -10.025181 0 15700 -10.025181 -10.025181 -0.00084010947 -0.020370759 0.022760769 -0.0049103388 -10.025181 0 15800 -10.025181 -10.025181 0.00028323206 0.0035440418 -0.003328311 0.00063396542 -10.025181 0 15900 -10.025181 -10.025181 0.0016044847 0.0011773793 0.0019546066 0.0016814683 -10.025181 0 16000 -10.025181 -10.025181 -8.4726565e-06 -2.8754129e-05 4.0020538e-06 -6.6589478e-07 -10.025181 0 16100 -10.025181 -10.025181 1.2530883e-07 4.7788689e-07 1.1025344e-07 -2.1221383e-07 -10.025181 0 16200 -10.025181 -10.025181 -7.1533329e-10 -2.3438936e-10 -9.6855545e-10 -9.4305507e-10 -10.025181 0 16300 -10.025181 -10.025181 -2.8553171e-10 -6.8917109e-10 -3.8440062e-11 -1.2898396e-10 -10.025181 0 16400 -10.025181 -10.025181 -3.0923122e-10 1.3815049e-09 -1.6487205e-10 -2.1443265e-09 -10.025181 0 16429 -10.025181 -10.025181 7.5131597e-11 1.0617773e-09 -5.8916842e-10 -2.4721411e-10 -10.025181 0 Loop time of 6.54815 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 = -10.025176384 -10.025180567 -10.025180567 Force two-norm initial, final = 0.00863361 3.35807e-12 Force max component initial, final = 0.00728697 2.78051e-12 Final line search alpha, max atom move = 1 2.78051e-12 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3542 | 6.3542 | 6.3542 | 0.0 | 97.04 Neigh | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.03 Comm | 0.046995 | 0.046995 | 0.046995 | 0.0 | 0.72 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.1436 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 16429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16429 -10.024645 -10.024645 1.0389537 -0.91824016 1.2957089 2.7393925 -10.024645 0 16500 -10.024649 -10.024649 -0.00029976866 -0.0038911259 0.020273329 -0.017281509 -10.024649 0 16600 -10.024649 -10.024649 -0.0068966926 -0.0079527722 -0.010934701 -0.0018026043 -10.024649 0 16700 -10.024649 -10.024649 -0.00030264775 -0.00019911435 0.001630657 -0.0023394859 -10.024649 0 16800 -10.024649 -10.024649 0.00020409647 -3.8527563e-05 0.0003173038 0.00033351316 -10.024649 0 16900 -10.024649 -10.024649 -3.7439157e-05 -3.0121943e-05 -4.9219977e-05 -3.2975551e-05 -10.024649 0 17000 -10.024649 -10.024649 4.0949894e-06 1.1952091e-05 4.3494458e-06 -4.0165687e-06 -10.024649 0 17100 -10.024649 -10.024649 -2.1919573e-07 -5.6053067e-06 2.7857996e-06 2.1619199e-06 -10.024649 0 17136 -10.024649 -10.024649 6.6508231e-09 -1.5118864e-08 -2.4926178e-08 5.9997512e-08 -10.024649 0 Loop time of 4.86739 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0246445751 -10.0246486187 -10.0246486187 Force two-norm initial, final = 0.00845332 2.63518e-09 Force max component initial, final = 0.00717358 6.02818e-10 Final line search alpha, max atom move = 0.5 3.01409e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.723 | 4.723 | 4.723 | 0.0 | 97.03 Neigh | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.04 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.02 Other | | 0.1063 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 17136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17136 -10.024123 -10.024123 1.0192474 -0.8787392 1.2487592 2.6877222 -10.024123 0 17200 -10.024127 -10.024127 -0.0076023058 -0.0029428677 0.018328964 -0.038193014 -10.024127 0 17300 -10.024127 -10.024127 -0.0075845589 -0.019675009 0.011149841 -0.014228509 -10.024127 0 17400 -10.024127 -10.024127 -0.0022053319 -0.00084830406 -0.0085262251 0.0027585336 -10.024127 0 17500 -10.024127 -10.024127 -3.9732236e-05 -0.0012141068 -0.0008974763 0.0019923864 -10.024127 0 17522 -10.024127 -10.024127 7.5162561e-07 -3.4054287e-05 9.9911652e-06 2.6317999e-05 -10.024127 0 Loop time of 2.75609 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0241234778 -10.0241273613 -10.0241273613 Force two-norm initial, final = 0.00825395 2.74592e-07 Force max component initial, final = 0.00703852 8.9185e-08 Final line search alpha, max atom move = 0.5 4.45925e-08 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6732 | 2.6732 | 2.6732 | 0.0 | 96.99 Neigh | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.06 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 0.73 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Other | | 0.06058 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 17522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17522 -10.023615 -10.023615 0.99664898 -0.83972082 1.2012085 2.6284592 -10.023615 0 17600 -10.023618 -10.023618 0.072837844 0.11732223 0.1540427 -0.052851401 -10.023618 0 17700 -10.023618 -10.023618 0.009880633 0.006876349 -0.0052519079 0.028017458 -10.023618 0 17800 -10.023618 -10.023618 0.014638111 0.015466032 0.008761881 0.019686421 -10.023618 0 17900 -10.023618 -10.023618 -0.020337484 -0.009079121 -0.034525338 -0.017407994 -10.023618 0 18000 -10.023618 -10.023618 -0.00037529916 0.00017160774 -0.00081020841 -0.00048729683 -10.023618 0 18100 -10.023618 -10.023618 0.00013794741 0.0011841743 -0.00028534224 -0.00048498979 -10.023618 0 18112 -10.023618 -10.023618 0.00026074201 0.00036925604 -0.00083028785 0.0012432578 -10.023618 0 Loop time of 4.06201 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0236145238 -10.0236182302 -10.0236182302 Force two-norm initial, final = 0.00803706 4.05442e-06 Force max component initial, final = 0.00688356 3.25589e-06 Final line search alpha, max atom move = 1 3.25589e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.94 | 3.94 | 3.94 | 0.0 | 97.00 Neigh | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.06 Comm | 0.02981 | 0.02981 | 0.02981 | 0.0 | 0.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.08907 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 18112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18112 -10.023119 -10.023119 0.97165488 -0.80071761 1.1522999 2.5633823 -10.023119 0 18200 -10.023122 -10.023122 -0.025876336 -0.018951463 -0.011209769 -0.047467776 -10.023122 0 18300 -10.023123 -10.023123 -0.01697429 -0.0029258504 -0.025385331 -0.022611689 -10.023123 0 18400 -10.023123 -10.023123 -0.020306514 -0.021536596 -0.016791155 -0.022591791 -10.023123 0 18500 -10.023123 -10.023123 0.0017600517 0.0022793501 0.0034305895 -0.00042978463 -10.023123 0 18600 -10.023123 -10.023123 0.00022443073 0.00028971676 0.00026310703 0.00012046839 -10.023123 0 18700 -10.023123 -10.023123 0.00011748421 0.00016924657 0.00011313105 7.0075015e-05 -10.023123 0 18800 -10.023123 -10.023123 1.2864805e-05 1.1847707e-05 1.3618829e-05 1.3127879e-05 -10.023123 0 18816 -10.023123 -10.023123 -1.160632e-06 -3.5592442e-06 -3.0079233e-06 3.0852713e-06 -10.023123 0 Loop time of 4.8104 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0231190193 -10.0231225343 -10.0231225343 Force two-norm initial, final = 0.00780541 1.97002e-08 Force max component initial, final = 0.00671336 9.32193e-09 Final line search alpha, max atom move = 0.5 4.66097e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6662 | 4.6662 | 4.6662 | 0.0 | 97.00 Neigh | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.04 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.1058 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 18816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18816 -10.022638 -10.022638 0.94370727 -0.76294175 1.1046428 2.4894208 -10.022638 0 18900 -10.022641 -10.022641 0.0089876956 0.017719787 0.0062516055 0.002991694 -10.022641 0 19000 -10.022641 -10.022641 -0.011143921 -0.017398924 -0.0048952267 -0.011137612 -10.022641 0 19100 -10.022641 -10.022641 -1.0441752e-05 -4.2995267e-05 -1.1377121e-06 1.2807724e-05 -10.022641 0 19171 -10.022641 -10.022641 -2.365468e-09 -8.991697e-10 -1.6792857e-08 1.0595623e-08 -10.022641 0 Loop time of 2.4657 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 = -10.0226381527 -10.0226414649 -10.0226414649 Force two-norm initial, final = 0.00755554 3.41178e-09 Force max component initial, final = 0.00651988 9.29332e-10 Final line search alpha, max atom move = 0.5 4.64666e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3908 | 2.3908 | 2.3908 | 0.0 | 96.96 Neigh | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.08 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Other | | 0.05436 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 19171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19171 -10.022173 -10.022173 0.91380089 -0.72523714 1.0558282 2.4108116 -10.022173 0 19200 -10.022176 -10.022176 -0.020068195 -0.072777895 0.0078785043 0.004694805 -10.022176 0 19300 -10.022176 -10.022176 -0.0071065458 0.002579479 -0.013760386 -0.010138731 -10.022176 0 19400 -10.022176 -10.022176 -0.012166216 -0.0056152296 0.015338812 -0.046222231 -10.022176 0 19500 -10.022176 -10.022176 -0.014901192 -0.022305178 -0.03492008 0.012521683 -10.022176 0 19600 -10.022176 -10.022176 -0.00019234827 -8.3137574e-05 -1.3829613e-05 -0.00048007763 -10.022176 0 19700 -10.022176 -10.022176 -4.7108026e-06 -5.0465491e-05 -2.5495854e-06 3.8882669e-05 -10.022176 0 19800 -10.022176 -10.022176 2.3633651e-07 2.5039651e-07 2.6439596e-08 4.3217342e-07 -10.022176 0 19900 -10.022176 -10.022176 6.5659868e-10 -7.9984042e-10 2.6838925e-09 8.5743996e-11 -10.022176 0 19981 -10.022176 -10.022176 2.8693269e-09 8.3027993e-09 -2.0152007e-09 2.320382e-09 -10.022176 0 Loop time of 5.6786 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 = -10.0221730026 -10.0221761038 -10.0221761038 Force two-norm initial, final = 0.00729366 2.33153e-11 Force max component initial, final = 0.0063142 2.1747e-11 Final line search alpha, max atom move = 1 2.1747e-11 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5079 | 5.5079 | 5.5079 | 0.0 | 96.99 Neigh | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.03 Comm | 0.041219 | 0.041219 | 0.041219 | 0.0 | 0.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.02 Other | | 0.1266 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 19981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19981 -10.021725 -10.021725 0.88186668 -0.68797557 1.0067493 2.3268263 -10.021725 0 20000 -10.021727 -10.021727 -0.0013568008 0.11581867 -0.090054943 -0.029834131 -10.021727 0 20100 -10.021727 -10.021727 0.020083161 0.056422784 -0.032148065 0.035974764 -10.021727 0 20200 -10.021727 -10.021727 0.0074444965 0.018028767 -0.0074417718 0.011746494 -10.021727 0 20300 -10.021727 -10.021727 -0.0053292279 0.013776575 -0.0084945258 -0.021269733 -10.021727 0 20400 -10.021727 -10.021727 -0.0024810791 -0.00442893 0.0024790898 -0.0054933972 -10.021727 0 20500 -10.021727 -10.021727 -0.00084295057 -0.0023128345 -0.00015176903 -6.424814e-05 -10.021727 0 20589 -10.021727 -10.021727 7.6213205e-05 -0.00038365264 -0.00020750694 0.00081979919 -10.021727 0 Loop time of 4.15373 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 = -10.0217245467 -10.0217274314 -10.0217274314 Force two-norm initial, final = 0.00701926 2.53304e-06 Force max component initial, final = 0.00609443 2.14721e-06 Final line search alpha, max atom move = 1 2.14721e-06 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0286 | 4.0286 | 4.0286 | 0.0 | 96.99 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.06 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 0.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.02 Other | | 0.09142 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 20589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20589 -10.021294 -10.021294 0.84816443 -0.65152699 0.95726513 2.2387552 -10.021294 0 20600 -10.021296 -10.021296 -0.21218475 -0.12507742 -0.14410043 -0.36737641 -10.021296 0 20700 -10.021296 -10.021296 0.016679066 0.021385477 -0.0019527916 0.030604511 -10.021296 0 20800 -10.021296 -10.021296 -0.0087951906 -0.0195375 -0.0052426266 -0.0016054447 -10.021296 0 20900 -10.021296 -10.021296 -0.00069212631 -8.4863915e-05 0.00017074139 -0.0021622564 -10.021296 0 20920 -10.021296 -10.021296 -0.00032030431 -0.00064204113 -0.0011271743 0.00080830253 -10.021296 0 Loop time of 2.31239 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0212936691 -10.0212963344 -10.0212963344 Force two-norm initial, final = 0.00673537 4.18608e-06 Force max component initial, final = 0.00586393 2.95245e-06 Final line search alpha, max atom move = 1 2.95245e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2419 | 2.2419 | 2.2419 | 0.0 | 96.95 Neigh | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.10 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 0.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Other | | 0.05063 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 20920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20920 -10.020881 -10.020881 0.81231364 -0.61536918 0.90692516 2.1453849 -10.020881 0 21000 -10.020884 -10.020884 0.00053786335 0.13649953 -0.0030524134 -0.13183353 -10.020884 0 21100 -10.020884 -10.020884 0.022978973 0.01890844 0.031246234 0.018782246 -10.020884 0 21200 -10.020884 -10.020884 0.0014544438 0.00012355266 -0.006344064 0.010583843 -10.020884 0 21300 -10.020884 -10.020884 0.0035543838 0.0037943088 0.0033114318 0.0035574109 -10.020884 0 21400 -10.020884 -10.020884 7.799085e-05 0.00063201484 -0.0010807502 0.00068270787 -10.020884 0 21451 -10.020884 -10.020884 -0.0001798597 -0.00013547674 -0.00032789471 -7.6207644e-05 -10.020884 0 Loop time of 3.69977 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 = -10.020881168 -10.0208836132 -10.0208836132 Force two-norm initial, final = 0.00643839 1.03348e-06 Force max component initial, final = 0.00561953 8.58892e-07 Final line search alpha, max atom move = 1 8.58892e-07 Iterations, force evaluations = 531 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5904 | 3.5904 | 3.5904 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 0.73 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.02 Other | | 0.08169 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 21451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21451 -10.020488 -10.020488 0.77547912 -0.57884611 0.85820525 2.0470782 -10.020488 0 21500 -10.02049 -10.02049 0.012527445 -0.02772404 0.020220061 0.045086314 -10.02049 0 21600 -10.02049 -10.02049 -0.0065104667 -0.0082921181 -0.010563305 -0.00067597674 -10.02049 0 21700 -10.02049 -10.02049 0.00070791094 -0.0012430673 -0.00086293795 0.0042297381 -10.02049 0 21800 -10.02049 -10.02049 0.00015747607 0.0001584596 0.00016480394 0.00014916468 -10.02049 0 21812 -10.02049 -10.02049 3.9753966e-08 5.1642459e-08 4.1409761e-08 2.6209678e-08 -10.02049 0 Loop time of 2.47998 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 = -10.0204877631 -10.0204899884 -10.0204899884 Force two-norm initial, final = 0.00613113 1.78752e-08 Force max component initial, final = 0.00536218 4.76983e-09 Final line search alpha, max atom move = 0.5 2.38491e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4066 | 2.4066 | 2.4066 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.02 Other | | 0.05473 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 21812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21812 -10.020114 -10.020114 0.86668209 -0.2649761 0.83831505 2.0267073 -10.020114 0 21900 -10.020116 -10.020116 -0.13438657 -0.16791851 -0.10615664 -0.12908456 -10.020116 0 22000 -10.020117 -10.020117 0.029663344 0.0054856848 0.037937439 0.04556691 -10.020117 0 22100 -10.020117 -10.020117 -0.0073273821 -0.0009947909 0.0026071363 -0.023594492 -10.020117 0 22200 -10.020117 -10.020117 0.00066720807 0.00081705799 0.0011967667 -1.2200505e-05 -10.020117 0 22300 -10.020117 -10.020117 0.00025352814 0.0023458684 8.1559019e-05 -0.0016668429 -10.020117 0 22400 -10.020117 -10.020117 -4.6876438e-07 -4.4688378e-07 3.4266677e-07 -1.3020761e-06 -10.020117 0 22500 -10.020117 -10.020117 -1.3466863e-07 -1.9847192e-07 -1.3261539e-07 -7.2918579e-08 -10.020117 0 22506 -10.020117 -10.020117 -1.7087827e-08 3.6859871e-09 7.1977751e-08 -1.2692722e-07 -10.020117 0 Loop time of 4.72661 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 = -10.020114425 -10.020116516 -10.020116516 Force two-norm initial, final = 0.00590405 3.83874e-10 Force max component initial, final = 0.00530896 3.32486e-10 Final line search alpha, max atom move = 1 3.32486e-10 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5863 | 4.5863 | 4.5863 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.74 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1044 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 22506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22506 -10.019763 -10.019763 0.69654975 -0.50961325 0.75885772 1.8404048 -10.019763 0 22600 -10.019764 -10.019764 -0.0033573458 0.0042662539 -0.012746622 -0.0015916689 -10.019764 0 22700 -10.019764 -10.019764 0.00043600711 -6.6982504e-05 -0.00054715323 0.0019221571 -10.019764 0 22800 -10.019764 -10.019764 -0.00037858384 -0.00092556082 -0.00012846328 -8.1727438e-05 -10.019764 0 22845 -10.019764 -10.019764 -4.1449672e-06 5.6789606e-07 3.0290262e-05 -4.329306e-05 -10.019764 0 Loop time of 2.34805 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0197625993 -10.0197643955 -10.0197643955 Force two-norm initial, final = 0.00549315 1.73473e-07 Force max component initial, final = 0.00482109 1.13409e-07 Final line search alpha, max atom move = 1 1.13409e-07 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2788 | 2.2788 | 2.2788 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 0.73 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 Other | | 0.05165 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 22845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22845 -10.019432 -10.019432 0.65586183 -0.4746921 0.70931246 1.7329651 -10.019432 0 22900 -10.019433 -10.019433 -0.03500021 -0.016610925 -0.039278935 -0.049110769 -10.019433 0 23000 -10.019433 -10.019433 -0.0004063711 0.0035000718 -0.0071141152 0.0023949301 -10.019433 0 23010 -10.019433 -10.019433 -0.00025738169 -0.0005452041 -0.00014279708 -8.4143895e-05 -10.019433 0 Loop time of 1.10587 on 1 procs for 165 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0194315103 -10.0194331018 -10.0194331018 Force two-norm initial, final = 0.00516425 2.35518e-06 Force max component initial, final = 0.00453975 1.42828e-06 Final line search alpha, max atom move = 1 1.42828e-06 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081501 | 0.0081501 | 0.0081501 | 0.0 | 0.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Other | | 0.02427 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 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 : 23010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23010 -10.019122 -10.019122 0.61393587 -0.44065566 0.65960511 1.6228582 -10.019122 0 23100 -10.019123 -10.019123 0.0024486455 0.010338066 0.0025255825 -0.0055177122 -10.019123 0 23200 -10.019123 -10.019123 0.00041955563 0.0020972285 0.0011161865 -0.0019547481 -10.019123 0 23300 -10.019123 -10.019123 0.00021519644 0.00038874454 0.00045666931 -0.00019982451 -10.019123 0 23365 -10.019123 -10.019123 -6.7492141e-09 -5.9319805e-06 6.0485311e-06 -1.3679823e-07 -10.019123 0 Loop time of 2.5554 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 = -10.0191216975 -10.0191230987 -10.0191230987 Force two-norm initial, final = 0.00482934 3.02828e-08 Force max component initial, final = 0.00425141 1.58456e-08 Final line search alpha, max atom move = 0.5 7.92281e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.73 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Other | | 0.05628 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 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 : 23365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23365 -10.018834 -10.018834 0.57160557 -0.40582596 0.61023859 1.5104041 -10.018834 0 23400 -10.018835 -10.018835 -0.01527138 -0.010940239 -0.031650401 -0.0032235018 -10.018835 0 23500 -10.018835 -10.018835 -0.0047133903 -0.0011043566 0.0028436616 -0.015879476 -10.018835 0 23600 -10.018835 -10.018835 0.0012449774 0.001779325 -0.00093113401 0.0028867412 -10.018835 0 23700 -10.018835 -10.018835 -0.00035968286 -0.00038594501 0.0002542621 -0.00094736568 -10.018835 0 23800 -10.018835 -10.018835 -8.0973374e-05 -4.6969243e-05 -3.4476864e-05 -0.00016147401 -10.018835 0 23900 -10.018835 -10.018835 -1.0828883e-06 -1.0406055e-06 -3.0410056e-06 8.3294614e-07 -10.018835 0 24000 -10.018835 -10.018835 2.8261481e-08 -2.419143e-08 -4.3090656e-09 1.1328494e-07 -10.018835 0 24071 -10.018835 -10.018835 -2.052658e-11 3.7480249e-11 -9.2275456e-11 -6.784533e-12 -10.018835 0 Loop time of 4.98817 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 = -10.0188335903 -10.0188347983 -10.0188347983 Force two-norm initial, final = 0.00448862 2.69613e-12 Force max component initial, final = 0.00395689 5.32336e-13 Final line search alpha, max atom move = 0.5 2.66168e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8411 | 4.8411 | 4.8411 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036355 | 0.036355 | 0.036355 | 0.0 | 0.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.1098 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24071 -10.018568 -10.018568 0.52823348 -0.37182727 0.56078986 1.3957378 -10.018568 0 24100 -10.018569 -10.018569 -0.017446759 -0.024028156 -0.023548607 -0.0047635127 -10.018569 0 24200 -10.018569 -10.018569 -0.0031460591 0.0022636063 -0.0067220258 -0.0049797577 -10.018569 0 24300 -10.018569 -10.018569 -2.866844e-05 -4.3286754e-05 -9.6670268e-05 5.3951701e-05 -10.018569 0 24400 -10.018569 -10.018569 -4.4581232e-06 -1.0124569e-05 -6.8707633e-06 3.6209625e-06 -10.018569 0 24426 -10.018569 -10.018569 9.041029e-10 2.7032345e-07 8.9216553e-08 -3.5682769e-07 -10.018569 0 Loop time of 2.45683 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 = -10.0185675345 -10.0185685658 -10.0185685658 Force two-norm initial, final = 0.004143 1.8181e-09 Force max component initial, final = 0.00365657 9.34818e-10 Final line search alpha, max atom move = 0.5 4.67409e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3838 | 2.3838 | 2.3838 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Other | | 0.05451 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24426 -10.018324 -10.018324 0.48415796 -0.3381027 0.51141726 1.2791593 -10.018324 0 24500 -10.018325 -10.018325 -0.00049356419 -0.024959793 -0.0038964618 0.027375562 -10.018325 0 24600 -10.018325 -10.018325 0.0042504294 -0.00096805486 0.0088080446 0.0049112984 -10.018325 0 24700 -10.018325 -10.018325 -0.00018654433 -0.00071050536 0.0012484498 -0.0010975774 -10.018325 0 24800 -10.018325 -10.018325 -0.00018042572 9.3654928e-05 -0.00037644873 -0.00025848335 -10.018325 0 24900 -10.018325 -10.018325 0.00012524742 -0.00016681512 2.1174163e-05 0.00052138321 -10.018325 0 25000 -10.018325 -10.018325 -3.9725613e-05 5.5000641e-05 -5.7367882e-08 -0.00017412011 -10.018325 0 25100 -10.018325 -10.018325 7.8730282e-06 -5.0300371e-05 -0.00010592849 0.00017984794 -10.018325 0 25142 -10.018325 -10.018325 2.9442262e-07 6.6282662e-07 -1.530578e-08 2.3574702e-07 -10.018325 0 Loop time of 4.9617 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 = -10.0183238573 -10.0183247234 -10.0183247234 Force two-norm initial, final = 0.003793 1.99817e-08 Force max component initial, final = 0.00335122 3.8368e-09 Final line search alpha, max atom move = 0.5 1.9184e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8152 | 4.8152 | 4.8152 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036157 | 0.036157 | 0.036157 | 0.0 | 0.73 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1094 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25142 -10.018103 -10.018103 0.43946411 -0.30462547 0.46212135 1.1608965 -10.018103 0 25200 -10.018103 -10.018103 -0.020405073 0.029073051 -0.11176919 0.021480917 -10.018103 0 25300 -10.018104 -10.018104 -0.016756302 -0.030899449 -0.052523131 0.033153673 -10.018104 0 25400 -10.018104 -10.018104 -0.0090862287 -0.022197277 -0.0089864799 0.003925071 -10.018104 0 25500 -10.018104 -10.018104 0.0010605018 -0.00099219949 -0.00010402829 0.0042777331 -10.018104 0 25600 -10.018104 -10.018104 0.00013664083 0.00060361742 -0.0010694532 0.00087575827 -10.018104 0 25700 -10.018104 -10.018104 -1.2457862e-05 -3.676637e-06 -2.0130725e-05 -1.3566225e-05 -10.018104 0 25800 -10.018104 -10.018104 6.6792814e-08 1.670964e-07 1.4563018e-07 -1.1234814e-07 -10.018104 0 25858 -10.018104 -10.018104 -2.7939595e-10 5.0197183e-09 -5.6246587e-09 -2.3324743e-10 -10.018104 0 Loop time of 5.01647 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 = -10.0181028404 -10.0181035539 -10.0181035539 Force two-norm initial, final = 0.00343916 3.99626e-11 Force max component initial, final = 0.00304144 1.47363e-11 Final line search alpha, max atom move = 0.5 7.36813e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8681 | 4.8681 | 4.8681 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.1109 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 25858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25858 -10.017905 -10.017905 0.39422998 -0.27137559 0.41290636 1.0411592 -10.017905 0 25900 -10.017905 -10.017905 -0.020013403 -0.0047490325 -0.033725517 -0.021565659 -10.017905 0 26000 -10.017905 -10.017905 0.00087647385 0.00035986722 0.0001866135 0.0020829408 -10.017905 0 26100 -10.017905 -10.017905 0.0014000158 0.00019135589 0.0025979001 0.0014107915 -10.017905 0 26111 -10.017905 -10.017905 -0.00029258064 -0.00083528658 0.0002625042 -0.00030495954 -10.017905 0 Loop time of 1.72337 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0179047298 -10.0179053038 -10.0179053038 Force two-norm initial, final = 0.00308194 2.47365e-06 Force max component initial, final = 0.00272778 2.18844e-06 Final line search alpha, max atom move = 1 2.18844e-06 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6721 | 1.6721 | 1.6721 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 0.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Other | | 0.03822 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 26111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26111 -10.01773 -10.01773 0.28328463 -0.41977839 0.36034483 0.90928745 -10.01773 0 26200 -10.01773 -10.01773 0.0089186658 -0.019037981 -0.0039507773 0.049744756 -10.01773 0 26300 -10.01773 -10.01773 -1.9610229e-05 0.0018014692 0.00094916442 -0.0028094643 -10.01773 0 26354 -10.01773 -10.01773 0.00045626543 -0.00030693723 -3.0100808e-05 0.0017058343 -10.01773 0 Loop time of 1.7177 on 1 procs for 243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0177299396 -10.0177303802 -10.0177303802 Force two-norm initial, final = 0.0028404 4.59717e-06 Force max component initial, final = 0.00238232 4.46923e-06 Final line search alpha, max atom move = 1 4.46923e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6663 | 1.6663 | 1.6663 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Other | | 0.03839 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 26354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26354 -10.017579 -10.017579 0.30230455 -0.20741241 0.31466744 0.79965863 -10.017579 0 26400 -10.017579 -10.017579 -0.029048207 -0.012799948 0.016587437 -0.090932109 -10.017579 0 26500 -10.017579 -10.017579 0.0069855101 0.001860451 0.0094339974 0.0096620819 -10.017579 0 26600 -10.017579 -10.017579 -0.0048593803 -0.0051095778 -0.0054697384 -0.0039988246 -10.017579 0 26700 -10.017579 -10.017579 0.0008974083 0.0018858151 0.001037614 -0.0002312042 -10.017579 0 26800 -10.017579 -10.017579 7.0407644e-05 0.00054924914 0.00034607017 -0.00068409638 -10.017579 0 26900 -10.017579 -10.017579 -8.2281076e-06 -3.3202324e-05 1.8241032e-05 -9.7230317e-06 -10.017579 0 27000 -10.017579 -10.017579 -2.5540736e-06 1.6760073e-06 -1.1448266e-05 2.1100379e-06 -10.017579 0 27100 -10.017579 -10.017579 9.3501299e-08 -3.7024351e-08 1.2934629e-07 1.8818196e-07 -10.017579 0 27200 -10.017579 -10.017579 -1.0993728e-08 -1.052653e-08 -2.14499e-08 -1.0047525e-09 -10.017579 0 27300 -10.017579 -10.017579 -4.5973199e-09 -3.3484068e-09 -3.5540831e-09 -6.8894697e-09 -10.017579 0 27353 -10.017579 -10.017579 -3.9375896e-10 7.7254659e-11 -7.2344156e-10 -5.3508999e-10 -10.017579 0 Loop time of 6.85038 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 = -10.0175790164 -10.0175793539 -10.0175793539 Force two-norm initial, final = 0.00236412 2.41297e-12 Force max component initial, final = 0.00209511 1.89544e-12 Final line search alpha, max atom move = 1 1.89544e-12 Iterations, force evaluations = 999 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6476 | 6.6476 | 6.6476 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 0.73 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.02 Other | | 0.1512 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 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 : 27353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27353 -10.017452 -10.017452 0.25541224 -0.17442056 0.26572222 0.67493505 -10.017452 0 27400 -10.017452 -10.017452 0.00050939977 -0.012083495 0.00748899 0.0061227039 -10.017452 0 27500 -10.017452 -10.017452 -0.00052345303 -2.1623097e-05 -0.0012089339 -0.00033980213 -10.017452 0 27600 -10.017452 -10.017452 -0.00021301939 -0.00047013351 7.9626147e-05 -0.00024855081 -10.017452 0 27640 -10.017452 -10.017452 -0.00020389022 3.3391822e-05 -0.00051835487 -0.00012670762 -10.017452 0 Loop time of 1.93917 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0174515634 -10.0174518053 -10.0174518053 Force two-norm initial, final = 0.00199538 1.45864e-06 Force max component initial, final = 0.00176835 1.35812e-06 Final line search alpha, max atom move = 1 1.35812e-06 Iterations, force evaluations = 287 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.882 | 1.882 | 1.882 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 0.73 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Other | | 0.04254 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 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 : 27640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27640 -10.017348 -10.017348 0.20850189 -0.14184342 0.21630288 0.55104621 -10.017348 0 27700 -10.017348 -10.017348 9.3760827e-05 -0.0014606595 0.0013462903 0.0003956517 -10.017348 0 27800 -10.017348 -10.017348 0.00028409512 0.00035578514 4.3926914e-05 0.00045257331 -10.017348 0 27846 -10.017348 -10.017348 -0.0011945597 -0.00022476986 -0.0016487664 -0.0017101428 -10.017348 0 Loop time of 1.47185 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0173476997 -10.0173478614 -10.0173478614 Force two-norm initial, final = 0.0016283 6.26762e-06 Force max component initial, final = 0.00144377 4.48067e-06 Final line search alpha, max atom move = 1 4.48067e-06 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 0.73 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Other | | 0.03281 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 27846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27846 -10.017268 -10.017268 0.16059265 -0.10967737 0.16633968 0.42511563 -10.017268 0 27900 -10.017268 -10.017268 -0.0013648666 -0.00022408245 -0.0025031282 -0.0013673891 -10.017268 0 27986 -10.017268 -10.017268 -3.9039206e-05 -2.7275408e-05 1.0165553e-05 -0.00010000776 -10.017268 0 Loop time of 0.955649 on 1 procs for 140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0172675267 -10.0172676238 -10.0172676238 Force two-norm initial, final = 0.00125616 5.70094e-07 Force max component initial, final = 0.00111384 2.62028e-07 Final line search alpha, max atom move = 1 2.62028e-07 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9276 | 0.9276 | 0.9276 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070112 | 0.0070112 | 0.0070112 | 0.0 | 0.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Other | | 0.02087 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 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 : 27986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27986 -10.017211 -10.017211 0.11467488 -0.077154644 0.11922857 0.30195072 -10.017211 0 28000 -10.017211 -10.017211 -0.053663942 -0.032849054 -0.035337204 -0.092805569 -10.017211 0 28100 -10.017211 -10.017211 -0.0066036164 -0.0053883828 -0.0043533664 -0.0100691 -10.017211 0 28200 -10.017211 -10.017211 -0.00010638382 0.00010651463 -7.3077587e-05 -0.00035258852 -10.017211 0 28300 -10.017211 -10.017211 -2.1898245e-06 -3.5201105e-05 0.00012565992 -9.7028289e-05 -10.017211 0 28341 -10.017211 -10.017211 -1.4349765e-07 -2.2761171e-07 -1.1686361e-07 -8.6017645e-08 -10.017211 0 Loop time of 2.41356 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172111212 -10.0172111701 -10.0172111701 Force two-norm initial, final = 0.000892796 4.87388e-08 Force max component initial, final = 0.000791139 1.08956e-08 Final line search alpha, max atom move = 0.5 5.44779e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3424 | 2.3424 | 2.3424 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 0.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.02 Other | | 0.05303 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28341 -10.017179 -10.017179 0.06754011 -0.04487995 0.070503305 0.17699697 -10.017179 0 28400 -10.017179 -10.017179 0.016301758 0.027037608 0.012170718 0.0096969467 -10.017179 0 28500 -10.017179 -10.017179 -0.0020409163 -0.0014679378 -0.0069865905 0.0023317793 -10.017179 0 28577 -10.017179 -10.017179 0.0010817682 0.001140135 0.001620122 0.00048504766 -10.017179 0 Loop time of 1.62631 on 1 procs for 236 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171785378 -10.0171785548 -10.0171785548 Force two-norm initial, final = 0.000523938 5.50588e-06 Force max component initial, final = 0.000463751 4.2449e-06 Final line search alpha, max atom move = 1 4.2449e-06 Iterations, force evaluations = 236 471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.578 | 1.578 | 1.578 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01197 | 0.01197 | 0.01197 | 0.0 | 0.74 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Other | | 0.03601 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 28577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28577 -10.01717 -10.01717 0.021400382 -0.011547598 0.023454558 0.052294186 -10.01717 0 28600 -10.01717 -10.01717 -0.0032898573 -0.0056875753 -0.0031811367 -0.00100086 -10.01717 0 28700 -10.01717 -10.01717 0.00022889798 0.00038395861 0.0010816058 -0.00077887048 -10.01717 0 28711 -10.01717 -10.01717 0.00061055201 0.00053325021 0.00093073988 0.00036766595 -10.01717 0 Loop time of 0.931317 on 1 procs for 134 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171698088 -10.0171698104 -10.0171698104 Force two-norm initial, final = 0.00015678 2.99017e-06 Force max component initial, final = 0.000137017 2.43864e-06 Final line search alpha, max atom move = 1 2.43864e-06 Iterations, force evaluations = 134 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90372 | 0.90372 | 0.90372 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067668 | 0.0067668 | 0.0067668 | 0.0 | 0.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Other | | 0.02061 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 28711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28711 -10.017185 -10.017185 -0.026287981 0.020003064 -0.025866157 -0.073000849 -10.017185 0 28800 -10.017185 -10.017185 -0.0049795277 -0.005587274 -0.0062390814 -0.0031122278 -10.017185 0 28900 -10.017185 -10.017185 0.0001174795 0.00023325125 0.00025456825 -0.00013538099 -10.017185 0 29000 -10.017185 -10.017185 0.00013671717 -0.00016588784 -0.00018418349 0.00076022284 -10.017185 0 29074 -10.017185 -10.017185 5.5855905e-06 1.8066023e-05 -7.8586807e-06 6.549429e-06 -10.017185 0 Loop time of 2.59584 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171849445 -10.0171849471 -10.0171849471 Force two-norm initial, final = 0.000213441 9.63314e-08 Force max component initial, final = 0.00019127 4.73349e-08 Final line search alpha, max atom move = 0.5 2.36675e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5201 | 2.5201 | 2.5201 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 0.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Other | | 0.05656 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 29074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29074 -10.017224 -10.017224 -0.074053597 0.051632327 -0.07540709 -0.19838603 -10.017224 0 29100 -10.017224 -10.017224 -0.0074256073 -0.0017452871 -0.0080127983 -0.012518736 -10.017224 0 29200 -10.017224 -10.017224 0.0020214815 0.002118344 0.0023619339 0.0015841668 -10.017224 0 29300 -10.017224 -10.017224 -0.00090306839 -0.0011339941 -0.00062804481 -0.00094716623 -10.017224 0 29400 -10.017224 -10.017224 0.00059483583 0.00073895794 0.00018783905 0.00085771049 -10.017224 0 29432 -10.017224 -10.017224 5.6038171e-07 3.8203545e-05 -3.6210051e-05 -3.1234931e-07 -10.017224 0 Loop time of 2.49397 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172239332 -10.0172239533 -10.0172239533 Force two-norm initial, final = 0.000583571 2.68611e-07 Force max component initial, final = 0.000519793 1.00097e-07 Final line search alpha, max atom move = 0.5 5.00486e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4202 | 2.4202 | 2.4202 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 0.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.05511 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 29432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29432 -10.017287 -10.017287 -0.12111105 0.083805525 -0.12401789 -0.3231208 -10.017287 0 29500 -10.017287 -10.017287 -0.0014349384 -0.0017499266 -0.0013223131 -0.0012325756 -10.017287 0 29600 -10.017287 -10.017287 4.8300596e-05 -2.5179812e-05 7.6882827e-05 9.3198773e-05 -10.017287 0 29700 -10.017287 -10.017287 -1.8179036e-09 3.3341679e-08 5.1234616e-08 -9.0030005e-08 -10.017287 0 29787 -10.017287 -10.017287 -5.5589553e-10 3.8996198e-09 -6.3862321e-09 8.189257e-10 -10.017287 0 Loop time of 2.41914 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 = -10.0172867418 -10.0172867957 -10.0172867957 Force two-norm initial, final = 0.000951718 6.72566e-11 Force max component initial, final = 0.00084661 1.67325e-11 Final line search alpha, max atom move = 0.5 8.36626e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3477 | 2.3477 | 2.3477 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.73 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.02 Other | | 0.05336 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 29787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29787 -10.017374 -10.017374 -0.29834195 -0.12630047 -0.23927713 -0.52944826 -10.017374 0 29800 -10.017374 -10.017374 0.047605764 0.023365833 0.051803459 0.067648001 -10.017374 0 29900 -10.017374 -10.017374 0.00019937999 -0.00096685545 0.00033154998 0.0012334454 -10.017374 0 30000 -10.017374 -10.017374 0.00010248578 9.6073715e-05 0.00017618609 3.5197545e-05 -10.017374 0 30100 -10.017374 -10.017374 -1.958915e-05 -2.9713181e-05 3.0156818e-07 -2.9355837e-05 -10.017374 0 30142 -10.017374 -10.017374 8.1341943e-10 -1.2337633e-08 2.8162606e-08 -1.3384715e-08 -10.017374 0 Loop time of 2.50164 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173742947 -10.0173744205 -10.0173744205 Force two-norm initial, final = 0.0015817 1.90544e-09 Force max component initial, final = 0.0013872 4.90485e-10 Final line search alpha, max atom move = 0.5 2.45243e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4277 | 2.4277 | 2.4277 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 0.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.02 Other | | 0.05534 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 30142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30142 -10.017486 -10.017486 -0.21570419 0.14677537 -0.22184536 -0.5720426 -10.017486 0 30200 -10.017486 -10.017486 0.0056303889 0.043167394 -0.0025508648 -0.023725362 -10.017486 0 30300 -10.017486 -10.017486 0.0026016819 0.0011123909 0.010900799 -0.0042081439 -10.017486 0 30400 -10.017486 -10.017486 0.00084347608 0.0027817522 0.00055756449 -0.00080888843 -10.017486 0 30500 -10.017486 -10.017486 4.399962e-06 0.00017283 -0.00015483304 -4.7970768e-06 -10.017486 0 30512 -10.017486 -10.017486 -1.52703e-06 1.1291179e-05 -2.779269e-06 -1.3093e-05 -10.017486 0 Loop time of 2.57288 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0174858854 -10.017486056 -10.017486056 Force two-norm initial, final = 0.00168637 1.82706e-07 Force max component initial, final = 0.00149879 3.86811e-08 Final line search alpha, max atom move = 0.5 1.93406e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4969 | 2.4969 | 2.4969 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 0.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Other | | 0.0568 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30512 -10.017621 -10.017621 -0.26213021 0.17909566 -0.27043944 -0.69504686 -10.017621 0 30600 -10.017621 -10.017621 0.00069758079 0.0020137065 -0.00021926131 0.00029829722 -10.017621 0 30648 -10.017621 -10.017621 0.00020410944 0.00052479882 -0.00012440778 0.00021193728 -10.017621 0 Loop time of 1.01179 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0176210536 -10.017621306 -10.017621306 Force two-norm initial, final = 0.00205038 2.49123e-06 Force max component initial, final = 0.00182105 1.37498e-06 Final line search alpha, max atom move = 1 1.37498e-06 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98207 | 0.98207 | 0.98207 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072985 | 0.0072985 | 0.0072985 | 0.0 | 0.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Other | | 0.02223 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 30648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30648 -10.01778 -10.01778 -0.30802109 0.21201304 -0.31916241 -0.81691389 -10.01778 0 30700 -10.01778 -10.01778 -0.0093821599 -0.024520098 0.023405484 -0.027031866 -10.01778 0 30800 -10.01778 -10.01778 -0.00093363918 -0.00054288997 -0.0019553124 -0.00030271521 -10.01778 0 30900 -10.01778 -10.01778 -0.00056898481 -0.00034338068 -0.0017005778 0.00033700407 -10.01778 0 31000 -10.01778 -10.01778 -3.0112575e-06 5.2796163e-06 -2.690395e-06 -1.1622994e-05 -10.01778 0 31100 -10.01778 -10.01778 3.9443071e-06 2.9127946e-06 5.5700494e-06 3.3500773e-06 -10.01778 0 31200 -10.01778 -10.01778 -1.765363e-08 -1.3155169e-07 2.0067859e-07 -1.2208779e-07 -10.01778 0 31300 -10.01778 -10.01778 -7.4634805e-08 -1.0432852e-07 -3.8197266e-08 -8.137863e-08 -10.01778 0 31400 -10.01778 -10.01778 -6.9942532e-10 -1.4849667e-09 5.148903e-10 -1.1281996e-09 -10.01778 0 31421 -10.01778 -10.01778 4.7043772e-10 -1.1310527e-10 1.2944341e-09 2.2998434e-10 -10.01778 0 Loop time of 5.42455 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 = -10.0177796927 -10.0177800425 -10.0177800425 Force two-norm initial, final = 0.00241206 3.46939e-12 Force max component initial, final = 0.00214033 3.39141e-12 Final line search alpha, max atom move = 1 3.39141e-12 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2647 | 5.2647 | 5.2647 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.73 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.02 Other | | 0.1193 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 31421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31421 -10.017962 -10.017962 -0.28961949 0.4228877 -0.36401246 -0.92773371 -10.017962 0 31500 -10.017963 -10.017963 -0.001517023 -0.028832932 0.037762536 -0.013480673 -10.017963 0 31547 -10.017963 -10.017963 0.00014936666 -0.00036363467 0.00020201083 0.00060972381 -10.017963 0 Loop time of 0.907249 on 1 procs for 126 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0179622825 -10.0179627371 -10.0179627371 Force two-norm initial, final = 0.00288822 2.83123e-06 Force max component initial, final = 0.00243065 1.59748e-06 Final line search alpha, max atom move = 1 1.59748e-06 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88061 | 0.88061 | 0.88061 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064678 | 0.0064678 | 0.0064678 | 0.0 | 0.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Other | | 0.02002 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 31547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31547 -10.018168 -10.018168 -0.39960805 0.27469477 -0.41610427 -1.0574146 -10.018168 0 31600 -10.018169 -10.018169 -0.020874695 -0.016523193 0.00094242778 -0.047043321 -10.018169 0 31700 -10.018169 -10.018169 -0.011194159 -0.011143304 -0.011332757 -0.011106415 -10.018169 0 31800 -10.018169 -10.018169 -0.00045401325 -0.00056034515 -0.00099540182 0.00019370723 -10.018169 0 31900 -10.018169 -10.018169 1.7982823e-06 -9.5384491e-08 -7.8166062e-06 1.3306838e-05 -10.018169 0 31922 -10.018169 -10.018169 -1.4787467e-07 -4.1418803e-07 3.9416747e-08 -6.8852719e-08 -10.018169 0 Loop time of 2.68913 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0181681192 -10.0181687093 -10.0181687093 Force two-norm initial, final = 0.00312537 8.13835e-09 Force max component initial, final = 0.00277039 1.47193e-09 Final line search alpha, max atom move = 0.5 7.35965e-10 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.61 | 2.61 | 2.61 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.72 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.00 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.02 Other | | 0.05927 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 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 : 31922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31922 -10.018397 -10.018397 -0.44448995 0.30789337 -0.46496264 -1.1764006 -10.018397 0 32000 -10.018398 -10.018398 -0.015098103 -0.013764399 -0.059571387 0.028041479 -10.018398 0 32100 -10.018398 -10.018398 0.011945911 0.0094809312 0.017577927 0.0087788741 -10.018398 0 32200 -10.018398 -10.018398 -0.00142865 0.00057863331 -0.0018569269 -0.0030076564 -10.018398 0 32300 -10.018398 -10.018398 -0.00045637514 -0.00069649921 0.004045852 -0.0047184782 -10.018398 0 32400 -10.018398 -10.018398 -6.3232883e-05 -0.00012557765 -9.5622459e-05 3.1501466e-05 -10.018398 0 32500 -10.018398 -10.018398 1.8287833e-05 -1.332535e-05 1.1664295e-05 5.6524555e-05 -10.018398 0 32600 -10.018398 -10.018398 6.0112766e-07 -1.7067172e-06 5.4960151e-06 -1.9859148e-06 -10.018398 0 32628 -10.018398 -10.018398 -6.7966641e-10 -3.0682492e-08 1.9901311e-08 8.7421818e-09 -10.018398 0 Loop time of 4.95506 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 = -10.0183968748 -10.0183976044 -10.0183976044 Force two-norm initial, final = 0.00348032 9.22176e-10 Force max component initial, final = 0.00308208 1.81497e-10 Final line search alpha, max atom move = 0.5 9.07487e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8083 | 4.8083 | 4.8083 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036254 | 0.036254 | 0.036254 | 0.0 | 0.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.1095 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 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 : 32628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32628 -10.018648 -10.018648 -0.4238787 0.49459357 -0.51363866 -1.252591 -10.018648 0 32700 -10.018649 -10.018649 -0.016574036 -0.019804985 -0.016855089 -0.013062033 -10.018649 0 32800 -10.018649 -10.018649 0.00039567304 0.00041526655 0.00077299216 -1.2395846e-06 -10.018649 0 32900 -10.018649 -10.018649 5.4239201e-05 -0.00013600806 -0.00030966961 0.00060839526 -10.018649 0 32983 -10.018649 -10.018649 -1.6706033e-09 -2.0220469e-08 9.3452478e-09 5.8634117e-09 -10.018649 0 Loop time of 2.46716 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 = -10.0186483547 -10.0186492123 -10.0186492123 Force two-norm initial, final = 0.0038509 7.3617e-09 Force max component initial, final = 0.00328165 1.69167e-09 Final line search alpha, max atom move = 0.5 8.45833e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3942 | 2.3942 | 2.3942 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.73 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.0545 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 32983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32983 -10.018923 -10.018923 -0.53259881 0.3728984 -0.5622636 -1.4084312 -10.018923 0 33000 -10.018924 -10.018924 -0.033481813 0.14054404 -0.35909494 0.11810546 -10.018924 0 33100 -10.018924 -10.018924 -0.0026717602 0.0013146481 -0.0053356322 -0.0039942965 -10.018924 0 33200 -10.018924 -10.018924 -1.8891183e-05 -0.00043683232 0.00073608897 -0.0003559302 -10.018924 0 33300 -10.018924 -10.018924 3.7950407e-05 2.1079862e-05 1.0596376e-05 8.2174984e-05 -10.018924 0 33338 -10.018924 -10.018924 5.0157903e-09 3.3338703e-08 1.7051963e-07 -1.8881096e-07 -10.018924 0 Loop time of 2.52667 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0189228074 -10.0189238564 -10.0189238564 Force two-norm initial, final = 0.00417466 2.49406e-08 Force max component initial, final = 0.00368987 5.09577e-09 Final line search alpha, max atom move = 0.5 2.54788e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4519 | 2.4519 | 2.4519 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.73 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.02 Other | | 0.05579 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 33338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33338 -10.019219 -10.019219 -0.575316 0.40635244 -0.61096812 -1.5213323 -10.019219 0 33400 -10.01922 -10.01922 -0.13726345 -0.1464731 -0.087464355 -0.1778529 -10.01922 0 33500 -10.019221 -10.019221 -0.016482765 -0.0099290664 -0.016027431 -0.023491798 -10.019221 0 33600 -10.019221 -10.019221 0.0037453767 -0.020022632 0.004907489 0.026351273 -10.019221 0 33700 -10.019221 -10.019221 0.011042816 0.010876149 0.0068984467 0.01535385 -10.019221 0 33800 -10.019221 -10.019221 0.00073087431 0.00086023446 0.00083511786 0.00049727062 -10.019221 0 33826 -10.019221 -10.019221 -0.00021460862 0.00020460733 6.7937319e-06 -0.00085522691 -10.019221 0 Loop time of 3.34408 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 = -10.0192193301 -10.0192205561 -10.0192205561 Force two-norm initial, final = 0.00451494 2.39504e-06 Force max component initial, final = 0.00398558 2.24053e-06 Final line search alpha, max atom move = 1 2.24053e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2444 | 3.2444 | 3.2444 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 0.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.02 Other | | 0.07449 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 33826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33826 -10.019538 -10.019538 -0.61740949 0.44025851 -0.65967079 -1.6328162 -10.019538 0 33900 -10.019539 -10.019539 0.12574295 0.16516832 0.12023432 0.091826206 -10.019539 0 34000 -10.019539 -10.019539 0.0083459719 0.012377812 0.010030054 0.0026300497 -10.019539 0 34100 -10.019539 -10.019539 0.0012275154 0.0017251909 0.0018062316 0.0001511236 -10.019539 0 34200 -10.019539 -10.019539 -0.00042360511 -0.00041493483 -0.00048839823 -0.00036748227 -10.019539 0 34300 -10.019539 -10.019539 2.4561959e-05 -0.00012141156 6.8361973e-05 0.00012673546 -10.019539 0 34400 -10.019539 -10.019539 8.2860835e-06 3.2966511e-06 1.33906e-05 8.1709993e-06 -10.019539 0 34500 -10.019539 -10.019539 4.2410409e-06 3.2428288e-06 5.8212205e-06 3.6590735e-06 -10.019539 0 34547 -10.019539 -10.019539 1.3328383e-08 -3.4064622e-07 4.7554106e-07 -9.4909689e-08 -10.019539 0 Loop time of 4.9629 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0195375288 -10.0195389432 -10.0195389432 Force two-norm initial, final = 0.00485199 2.17924e-09 Force max component initial, final = 0.00427756 1.24577e-09 Final line search alpha, max atom move = 0.5 6.22887e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8162 | 4.8162 | 4.8162 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 0.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.1092 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 34547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34547 -10.019877 -10.019877 -0.65814633 0.47402922 -0.70838707 -1.7400811 -10.019877 0 34600 -10.019879 -10.019879 0.025278002 0.02746684 0.035717932 0.012649233 -10.019879 0 34700 -10.019879 -10.019879 -0.0012821207 -0.0021102022 -0.0010717851 -0.00066437491 -10.019879 0 34766 -10.019879 -10.019879 0.00056893293 -0.00053464746 -0.00059820639 0.0028396527 -10.019879 0 Loop time of 1.53023 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0198769924 -10.019878602 -10.019878602 Force two-norm initial, final = 0.00517897 8.28096e-06 Force max component initial, final = 0.00455847 7.43903e-06 Final line search alpha, max atom move = 1 7.43903e-06 Iterations, force evaluations = 219 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 0.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Other | | 0.03375 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 34766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34766 -10.020237 -10.020237 -0.69749901 0.50776649 -0.75768158 -1.8425819 -10.020237 0 34800 -10.020239 -10.020239 0.028267839 0.0068923982 0.043222148 0.034688972 -10.020239 0 34900 -10.020239 -10.020239 0.0012651067 0.0020499436 0.0026312516 -0.00088587527 -10.020239 0 35000 -10.020239 -10.020239 -5.4766679e-05 0.00027436204 -0.0001713202 -0.00026734188 -10.020239 0 35100 -10.020239 -10.020239 -1.9869975e-05 -1.9677105e-05 -2.294912e-05 -1.69837e-05 -10.020239 0 35121 -10.020239 -10.020239 -2.8867674e-09 -1.3456005e-07 8.7022791e-08 3.8876953e-08 -10.020239 0 Loop time of 2.51709 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 = -10.0202372548 -10.0202390652 -10.0202390652 Force two-norm initial, final = 0.00549523 1.19539e-08 Force max component initial, final = 0.00482688 2.39548e-09 Final line search alpha, max atom move = 0.5 1.19774e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4428 | 2.4428 | 2.4428 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 0.74 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.02 Other | | 0.05528 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48621 ave 48621 max 48621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48621 Ave neighs/atom = 419.147 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 : 35121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35121 -10.020618 -10.020618 -0.73683339 0.54287659 -0.80572603 -1.9476507 -10.020618 0 35200 -10.02062 -10.02062 0.030064629 0.096191089 0.11429727 -0.12029447 -10.02062 0 35300 -10.02062 -10.02062 -0.00016957984 0.00061058379 0.00049371203 -0.0016130353 -10.02062 0 35400 -10.02062 -10.02062 -5.785239e-05 7.8459447e-06 5.802135e-05 -0.00023942447 -10.02062 0 35490 -10.02062 -10.02062 2.1968702e-07 -2.2039989e-07 6.1005675e-07 2.694042e-07 -10.02062 0 Loop time of 2.61751 on 1 procs for 369 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0206177848 -10.0206198088 -10.0206198088 Force two-norm initial, final = 0.00581683 2.3276e-09 Force max component initial, final = 0.00510199 1.59805e-09 Final line search alpha, max atom move = 0.5 7.99024e-10 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019081 | 0.019081 | 0.019081 | 0.0 | 0.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Other | | 0.058 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 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 : 35490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35490 -10.021018 -10.021018 -0.77434067 0.57779165 -0.85431358 -2.0465001 -10.021018 0 35500 -10.02102 -10.02102 -0.18970986 -1.1543316 0.01519973 0.57000227 -10.02102 0 35600 -10.02102 -10.02102 -0.037366407 -0.0045062383 -0.097123349 -0.010469634 -10.02102 0 35700 -10.02102 -10.02102 -0.037820252 -0.071314004 -0.042462743 0.00031599229 -10.02102 0 35800 -10.02102 -10.02102 0.00099653168 -0.0017807526 -0.0044544968 0.0092248444 -10.02102 0 35900 -10.02102 -10.02102 -0.00095244688 -0.00060337609 -0.00040696522 -0.0018469993 -10.02102 0 36000 -10.02102 -10.02102 -3.7953814e-06 -4.2182252e-07 2.7422137e-06 -1.3706535e-05 -10.02102 0 36006 -10.02102 -10.02102 -8.7473621e-05 -0.00010922309 -8.7246331e-05 -6.5951445e-05 -10.02102 0 Loop time of 3.65142 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0210180079 -10.0210203066 -10.0210203066 Force two-norm initial, final = 0.00612421 4.06776e-07 Force max component initial, final = 0.0053608 2.86098e-07 Final line search alpha, max atom move = 1 2.86098e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5438 | 3.5438 | 3.5438 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026526 | 0.026526 | 0.026526 | 0.0 | 0.73 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.02 Other | | 0.08039 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 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 : 36006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36006 -10.021439 -10.021439 -0.87671775 0.54135809 -0.93709869 -2.2344126 -10.021439 0 36100 -10.021441 -10.021441 0.034175543 -0.034593499 -0.074929695 0.21204982 -10.021441 0 36200 -10.021441 -10.021441 -0.0014065093 0.0017763861 0.017002453 -0.022998367 -10.021441 0 36300 -10.021441 -10.021441 -0.0016610615 -0.0019874211 -0.0040293923 0.0010336287 -10.021441 0 36400 -10.021441 -10.021441 0.00013530998 -0.00081910633 0.0015325251 -0.00030748884 -10.021441 0 36500 -10.021441 -10.021441 0.00013845886 0.0015870163 0.0005452728 -0.0017169125 -10.021441 0 36600 -10.021441 -10.021441 -6.4975873e-05 0.00034786532 -0.00053296065 -9.8322839e-06 -10.021441 0 36700 -10.021441 -10.021441 9.2919852e-05 -7.9556302e-05 -0.00012028567 0.00047860153 -10.021441 0 36800 -10.021441 -10.021441 0.00012392836 -3.834373e-05 -0.00047589111 0.00088601992 -10.021441 0 36852 -10.021441 -10.021441 3.7742526e-06 8.9717861e-06 5.0632721e-06 -2.7123003e-06 -10.021441 0 Loop time of 5.8761 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 = -10.0214389253 -10.0214414575 -10.0214414575 Force two-norm initial, final = 0.00662612 2.89278e-08 Force max component initial, final = 0.00585285 2.34999e-08 Final line search alpha, max atom move = 1 2.34999e-08 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6997 | 5.6997 | 5.6997 | 0.0 | 97.00 Neigh | 0.0023952 | 0.0023952 | 0.0023952 | 0.0 | 0.04 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 0.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.1297 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36852 -10.021878 -10.021878 -0.84656329 0.64855859 -0.95247758 -2.2357709 -10.021878 0 36900 -10.021881 -10.021881 0.074050664 0.071792369 0.17683468 -0.026475054 -10.021881 0 37000 -10.021881 -10.021881 -0.041986466 -0.09180492 -0.042261602 0.0081071235 -10.021881 0 37100 -10.021881 -10.021881 0.0019737825 0.0098534096 -7.9671994e-05 -0.00385239 -10.021881 0 37200 -10.021881 -10.021881 0.00080965606 -0.0012400289 0.00014676237 0.0035222347 -10.021881 0 37300 -10.021881 -10.021881 -0.0023228341 -0.00037937404 -0.0036485858 -0.0029405425 -10.021881 0 37400 -10.021881 -10.021881 -0.00053374187 -0.00047599363 -0.0012735608 0.00014832879 -10.021881 0 37443 -10.021881 -10.021881 3.1351705e-05 0.00022173331 -4.1864492e-05 -8.5813699e-05 -10.021881 0 Loop time of 4.1127 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 = -10.0218782797 -10.0218809585 -10.0218809585 Force two-norm initial, final = 0.00672033 6.59458e-07 Force max component initial, final = 0.00585623 5.80769e-07 Final line search alpha, max atom move = 1 5.80769e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9889 | 3.9889 | 3.9889 | 0.0 | 96.99 Neigh | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.04 Comm | 0.030271 | 0.030271 | 0.030271 | 0.0 | 0.74 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.02 Other | | 0.09104 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37443 -10.022335 -10.022335 -0.87946294 0.68483243 -1.0007677 -2.3224535 -10.022335 0 37500 -10.022338 -10.022338 -0.27694218 -0.38138274 -0.28308204 -0.16636176 -10.022338 0 37600 -10.022338 -10.022338 0.10494472 0.085055184 0.10257042 0.12720855 -10.022338 0 37700 -10.022338 -10.022338 -0.0082119044 -0.0019973912 0.00023830366 -0.022876626 -10.022338 0 37800 -10.022338 -10.022338 1.8189316e-05 0.00065291411 -0.00039182205 -0.00020652411 -10.022338 0 37900 -10.022338 -10.022338 -0.0070857673 -0.0068070063 -0.0038022456 -0.01064805 -10.022338 0 38000 -10.022338 -10.022338 0.00079770858 -0.00059516295 0.0019704542 0.0010178345 -10.022338 0 38100 -10.022338 -10.022338 -4.3673529e-06 7.6827668e-05 1.3294561e-05 -0.00010322429 -10.022338 0 38149 -10.022338 -10.022338 -2.8244306e-08 -2.589179e-07 -4.0047724e-08 2.1423271e-07 -10.022338 0 Loop time of 4.88004 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 = -10.0223350907 -10.0223379868 -10.0223379868 Force two-norm initial, final = 0.00699947 5.78661e-08 Force max component initial, final = 0.0060831 1.24904e-08 Final line search alpha, max atom move = 0.5 6.24519e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7338 | 4.7338 | 4.7338 | 0.0 | 97.00 Neigh | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.03 Comm | 0.035956 | 0.035956 | 0.035956 | 0.0 | 0.74 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.1077 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38149 -10.022809 -10.022809 -0.91057474 0.72107873 -1.048752 -2.4040509 -10.022809 0 38200 -10.022811 -10.022811 0.21753397 0.20389759 -0.014774536 0.46347887 -10.022811 0 38300 -10.022812 -10.022812 -0.011946718 0.049379812 -0.0082359137 -0.076984051 -10.022812 0 38400 -10.022812 -10.022812 -0.0025470804 -0.0045550811 -0.0069520197 0.0038658597 -10.022812 0 38500 -10.022812 -10.022812 -0.00050176933 0.00030439298 -0.00021066467 -0.0015990363 -10.022812 0 38600 -10.022812 -10.022812 -0.0037954068 -0.0047372549 -0.0074299452 0.0007809797 -10.022812 0 38700 -10.022812 -10.022812 -0.00010869636 -0.00023673753 -0.00018943457 0.00010008303 -10.022812 0 38800 -10.022812 -10.022812 -5.506275e-07 -3.2343402e-06 -1.1770669e-06 2.7595246e-06 -10.022812 0 38855 -10.022812 -10.022812 7.1416729e-10 -6.8004432e-09 1.7378385e-08 -8.43544e-09 -10.022812 0 Loop time of 4.89554 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 = -10.0228085369 -10.022811648 -10.022811648 Force two-norm initial, final = 0.00726636 1.44609e-09 Force max component initial, final = 0.00629663 3.14169e-10 Final line search alpha, max atom move = 0.5 1.57085e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7487 | 4.7487 | 4.7487 | 0.0 | 97.00 Neigh | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.03 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1083 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38855 -10.023298 -10.023298 -0.93963709 0.75797219 -1.0965097 -2.4803737 -10.023298 0 38900 -10.023301 -10.023301 0.021037059 0.1911461 0.17949844 -0.30753337 -10.023301 0 39000 -10.023301 -10.023301 -0.11133229 -0.18461502 -0.092850476 -0.056531385 -10.023301 0 39100 -10.023301 -10.023301 0.012464905 0.0058803687 -0.0031862063 0.034700553 -10.023301 0 39200 -10.023301 -10.023301 0.0031058633 0.0090809882 0.0024473005 -0.0022106987 -10.023301 0 39229 -10.023301 -10.023301 0.00082455796 0.00070633927 0.00086816966 0.00089916496 -10.023301 0 Loop time of 2.66514 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0232976337 -10.0233009528 -10.0233009528 Force two-norm initial, final = 0.00752113 5.6221e-06 Force max component initial, final = 0.00649633 2.35501e-06 Final line search alpha, max atom move = 1 2.35501e-06 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5847 | 2.5847 | 2.5847 | 0.0 | 96.98 Neigh | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.09 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 0.72 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.02 Other | | 0.0584 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 39229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39229 -10.023801 -10.023801 -0.96565753 0.79599794 -1.1430508 -2.5499197 -10.023801 0 39300 -10.023805 -10.023805 -0.062387336 0.12242177 -0.069655008 -0.23992877 -10.023805 0 39400 -10.023805 -10.023805 -0.030116138 -0.032267896 -0.041708963 -0.016371554 -10.023805 0 39500 -10.023805 -10.023805 -0.00092034493 -0.0095855296 -0.0016412753 0.0084657701 -10.023805 0 39600 -10.023805 -10.023805 1.4172313e-05 0.0039710227 0.0034574859 -0.0073859916 -10.023805 0 39700 -10.023805 -10.023805 5.4987726e-06 0.00038270178 0.00063836764 -0.0010045731 -10.023805 0 39717 -10.023805 -10.023805 -3.3991094e-05 1.3128708e-05 2.9101503e-05 -0.00014420349 -10.023805 0 Loop time of 3.3546 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.0238012853 -10.0238048113 -10.0238048113 Force two-norm initial, final = 0.00775992 5.87552e-07 Force max component initial, final = 0.00667826 3.77673e-07 Final line search alpha, max atom move = 0.5 1.88836e-07 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2549 | 3.2549 | 3.2549 | 0.0 | 97.03 Neigh | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.06 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 0.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.02 Other | | 0.07278 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 39717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39717 -10.024318 -10.024318 -0.9909769 0.83309186 -1.1909243 -2.6150982 -10.024318 0 39800 -10.024322 -10.024322 -0.064503859 -0.078277537 -0.049036542 -0.066197496 -10.024322 0 39900 -10.024322 -10.024322 -0.029125334 -0.049573909 -0.0901872 0.052385106 -10.024322 0 40000 -10.024322 -10.024322 0.0011033136 -0.0015065047 0.00078778711 0.0040286583 -10.024322 0 40100 -10.024322 -10.024322 -0.0057946641 -0.0046574571 -0.0084031475 -0.0043233877 -10.024322 0 40200 -10.024322 -10.024322 0.0066018827 0.0042638782 0.0049068967 0.010634873 -10.024322 0 40300 -10.024322 -10.024322 -0.0011803821 -0.0031842107 -1.4905697e-05 -0.00034202997 -10.024322 0 40400 -10.024322 -10.024322 0.001328615 -0.00012470311 0.0031775401 0.00093300803 -10.024322 0 40500 -10.024322 -10.024322 0.00014912476 0.0002976357 -4.2904361e-05 0.00019264295 -10.024322 0 40600 -10.024322 -10.024322 5.5912107e-06 6.5874209e-06 9.1888295e-06 9.9738163e-07 -10.024322 0 40700 -10.024322 -10.024322 4.387405e-07 5.0638577e-07 9.243187e-07 -1.1448296e-07 -10.024322 0 40775 -10.024322 -10.024322 -6.3461761e-09 -2.5383411e-08 1.4940762e-08 -8.5958797e-09 -10.024322 0 Loop time of 7.26954 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0243183136 -10.0243220209 -10.0243220209 Force two-norm initial, final = 0.00798893 1.06396e-10 Force max component initial, final = 0.00684873 6.64737e-11 Final line search alpha, max atom move = 1 6.64737e-11 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0519 | 7.0519 | 7.0519 | 0.0 | 97.01 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.03 Comm | 0.053533 | 0.053533 | 0.053533 | 0.0 | 0.74 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.02 Other | | 0.1603 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 40775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40775 -10.024847 -10.024847 -1.0127685 0.87130603 -1.2374811 -2.6721304 -10.024847 0 40800 -10.024851 -10.024851 0.062530426 -0.4717049 0.028902309 0.63039387 -10.024851 0 40900 -10.024851 -10.024851 -0.013583682 -0.0267079 -0.086631313 0.072588167 -10.024851 0 41000 -10.024851 -10.024851 -0.00042040999 -0.0086861016 -0.00046451828 0.00788939 -10.024851 0 41100 -10.024851 -10.024851 0.00096098464 0.00055322881 -0.0020260946 0.0043558197 -10.024851 0 41200 -10.024851 -10.024851 0.012166965 0.0053707832 0.020741879 0.010388235 -10.024851 0 41300 -10.024851 -10.024851 -2.7116335e-05 0.00018172261 -0.00040146319 0.00013839158 -10.024851 0 41400 -10.024851 -10.024851 -0.00010198204 -1.6006924e-05 -0.00011363846 -0.00017630072 -10.024851 0 41500 -10.024851 -10.024851 8.0689468e-07 4.1701669e-06 2.1048737e-06 -3.8543566e-06 -10.024851 0 41600 -10.024851 -10.024851 -2.9038302e-07 6.8768275e-08 -8.5285803e-07 -8.705931e-08 -10.024851 0 41700 -10.024851 -10.024851 -4.5707932e-11 -1.4254848e-08 1.7572597e-08 -3.454873e-09 -10.024851 0 41737 -10.024851 -10.024851 -8.127244e-10 1.8310537e-09 -8.0013227e-09 3.7320959e-09 -10.024851 0 Loop time of 6.73431 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 = -10.0248473794 -10.0248512616 -10.0248512616 Force two-norm initial, final = 0.00819892 2.37565e-11 Force max component initial, final = 0.00699786 2.09536e-11 Final line search alpha, max atom move = 1 2.09536e-11 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5326 | 6.5326 | 6.5326 | 0.0 | 97.01 Neigh | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.04 Comm | 0.049448 | 0.049448 | 0.049448 | 0.0 | 0.73 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.1485 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 41737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41737 -10.025387 -10.025387 -1.0317444 0.90998965 -1.2834293 -2.7217935 -10.025387 0 41800 -10.025391 -10.025391 0.13992748 0.095794144 0.12644542 0.19754287 -10.025391 0 41900 -10.025391 -10.025391 0.0095598462 -0.044362646 -0.01475849 0.087800675 -10.025391 0 42000 -10.025391 -10.025391 -0.0095499033 -0.010837911 -0.016082988 -0.0017288115 -10.025391 0 42100 -10.025391 -10.025391 0.0008339059 0.0090487808 0.0058189067 -0.01236597 -10.025391 0 42200 -10.025391 -10.025391 0.00036570465 0.00048146939 0.00056757818 4.806637e-05 -10.025391 0 42300 -10.025391 -10.025391 2.3384759e-05 4.4417244e-05 2.7943268e-05 -2.2062366e-06 -10.025391 0 42400 -10.025391 -10.025391 4.2775196e-06 6.2166858e-06 8.6911739e-06 -2.075301e-06 -10.025391 0 42443 -10.025391 -10.025391 -4.4665089e-10 7.4753934e-08 -6.2798265e-08 -1.3295621e-08 -10.025391 0 Loop time of 4.89388 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 = -10.0253870469 -10.0253910859 -10.0253910859 Force two-norm initial, final = 0.00839186 9.91072e-10 Force max component initial, final = 0.00712767 2.28722e-10 Final line search alpha, max atom move = 0.5 1.14361e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7473 | 4.7473 | 4.7473 | 0.0 | 97.00 Neigh | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.05 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.73 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.02 Other | | 0.1075 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 42443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42443 -10.025936 -10.025936 -1.0476261 0.94912615 -1.3286927 -2.7633119 -10.025936 0 42500 -10.02594 -10.02594 -0.052028531 0.043399352 -0.038663943 -0.160821 -10.02594 0 42600 -10.02594 -10.02594 0.13522654 0.1460635 0.20035913 0.059257002 -10.02594 0 42700 -10.02594 -10.02594 0.014541107 0.014187573 0.004090348 0.025345401 -10.02594 0 42800 -10.02594 -10.02594 1.5002541e-05 0.00037252221 -1.8207428e-05 -0.00030930716 -10.02594 0 42900 -10.02594 -10.02594 -0.00023688873 -0.00041006285 -1.7220663e-05 -0.00028338267 -10.02594 0 42969 -10.02594 -10.02594 0.00020301722 0.00028381793 0.00014903782 0.00017619591 -10.02594 0 Loop time of 3.76971 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 = -10.0259357351 -10.0259399104 -10.0259399104 Force two-norm initial, final = 0.00856607 9.96503e-07 Force max component initial, final = 0.00723614 7.43177e-07 Final line search alpha, max atom move = 1 7.43177e-07 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6565 | 3.6565 | 3.6565 | 0.0 | 97.00 Neigh | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.05 Comm | 0.027243 | 0.027243 | 0.027243 | 0.0 | 0.72 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.02 Other | | 0.08352 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 42969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42969 -10.026492 -10.026492 -1.0599528 0.9889908 -1.3730061 -2.795843 -10.026492 0 43000 -10.026495 -10.026495 -0.21877585 -0.024185438 -0.12521732 -0.5069248 -10.026495 0 43100 -10.026496 -10.026496 0.10065672 0.093680624 0.089022254 0.1192673 -10.026496 0 43200 -10.026496 -10.026496 -0.029146599 -0.039399674 -0.040767001 -0.0072731239 -10.026496 0 43300 -10.026496 -10.026496 0.003708542 0.014855665 0.0069232304 -0.01065327 -10.026496 0 43400 -10.026496 -10.026496 0.00043674595 0.0052977018 -0.0044159832 0.00042851923 -10.026496 0 43500 -10.026496 -10.026496 2.7583889e-05 3.2563685e-05 0.00012487708 -7.46891e-05 -10.026496 0 43600 -10.026496 -10.026496 -3.283029e-08 -1.6491266e-06 2.4635925e-06 -9.1295674e-07 -10.026496 0 43605 -10.026496 -10.026496 -1.6226711e-07 -1.0106612e-06 3.2685688e-07 1.9700299e-07 -10.026496 0 Loop time of 4.35619 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 = -10.0264917189 -10.0264960069 -10.0264960069 Force two-norm initial, final = 0.00871981 5.696e-09 Force max component initial, final = 0.00732107 2.64632e-09 Final line search alpha, max atom move = 1 2.64632e-09 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2253 | 4.2253 | 4.2253 | 0.0 | 97.00 Neigh | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.05 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.73 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.09627 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 43605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43605 -10.027053 -10.027053 -1.0690632 1.0287181 -1.4166907 -2.8192171 -10.027053 0 43700 -10.027057 -10.027057 -0.0687163 -0.012263064 -0.049535387 -0.14435045 -10.027057 0 43800 -10.027057 -10.027057 0.13859291 0.12909948 0.14855649 0.13812275 -10.027057 0 43900 -10.027057 -10.027057 -0.00049088547 -0.009061631 -0.0041408586 0.011729833 -10.027057 0 44000 -10.027057 -10.027057 0.0075886069 -0.0082929566 0.015331752 0.015727025 -10.027057 0 44100 -10.027057 -10.027057 6.3362048e-05 4.0398501e-05 2.8048123e-05 0.00012163952 -10.027057 0 44200 -10.027057 -10.027057 2.4781673e-06 3.5772196e-06 -1.9913514e-06 5.8486338e-06 -10.027057 0 44300 -10.027057 -10.027057 4.6796053e-07 6.579347e-07 -3.2728154e-07 1.0732284e-06 -10.027057 0 44311 -10.027057 -10.027057 -3.0376298e-10 -2.4842547e-10 -1.5887589e-10 -5.0398756e-10 -10.027057 0 Loop time of 4.92831 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 = -10.027053121 -10.0270574942 -10.0270574942 Force two-norm initial, final = 0.00885259 1.93324e-10 Force max component initial, final = 0.00738201 5.13054e-11 Final line search alpha, max atom move = 0.5 2.56527e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7805 | 4.7805 | 4.7805 | 0.0 | 97.00 Neigh | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.05 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 0.72 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 Other | | 0.1088 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 44311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44311 -10.027618 -10.027618 -1.074062 1.0691389 -1.459158 -2.8321669 -10.027618 0 44400 -10.027622 -10.027622 0.030596301 -0.080259321 -0.020929381 0.1929776 -10.027622 0 44500 -10.027622 -10.027622 -0.05066877 -0.042168989 -0.060215119 -0.049622203 -10.027622 0 44600 -10.027622 -10.027622 0.0040193767 0.0071685978 0.016946995 -0.012057462 -10.027622 0 44700 -10.027622 -10.027622 -0.0022669387 0.0021760332 -0.007153098 -0.0018237514 -10.027622 0 44800 -10.027622 -10.027622 -0.00019534158 -0.00070513953 0.00019607351 -7.6958727e-05 -10.027622 0 44900 -10.027622 -10.027622 -1.4486439e-05 1.6228069e-05 -3.5050467e-05 -2.4636919e-05 -10.027622 0 45000 -10.027622 -10.027622 -1.4695131e-07 -4.0963043e-07 1.0658823e-07 -1.3781171e-07 -10.027622 0 45017 -10.027622 -10.027622 2.8741775e-10 6.086731e-10 1.1085274e-09 -8.5494726e-10 -10.027622 0 Loop time of 4.87909 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 = -10.0276179014 -10.0276223299 -10.0276223299 Force two-norm initial, final = 0.00896195 3.61218e-10 Force max component initial, final = 0.00741565 8.24246e-11 Final line search alpha, max atom move = 0.5 4.12123e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7335 | 4.7335 | 4.7335 | 0.0 | 97.02 Neigh | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.03 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 0.72 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.01 Other | | 0.1077 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 45017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45017 -10.028184 -10.028184 -1.074856 1.1099357 -1.5004028 -2.8341009 -10.028184 0 45100 -10.028188 -10.028188 0.079543993 0.14174974 0.25421939 -0.15733714 -10.028188 0 45200 -10.028188 -10.028188 0.082202912 0.0090457629 0.038416376 0.1991466 -10.028188 0 45300 -10.028188 -10.028188 -0.022469918 -0.02372166 -0.029493239 -0.014194854 -10.028188 0 45400 -10.028188 -10.028188 0.017334408 0.016792342 0.015087832 0.020123049 -10.028188 0 45500 -10.028188 -10.028188 -0.00054391374 0.0011427164 -0.0026291084 -0.00014534922 -10.028188 0 45571 -10.028188 -10.028188 0.00021241057 5.9258895e-05 0.00027444077 0.00030353205 -10.028188 0 Loop time of 3.92508 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281838523 -10.028188303 -10.028188303 Force two-norm initial, final = 0.00904673 1.22848e-06 Force max component initial, final = 0.00742044 7.94736e-07 Final line search alpha, max atom move = 1 7.94736e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8081 | 3.8081 | 3.8081 | 0.0 | 97.02 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.05 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 0.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.01 Other | | 0.08617 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48541 ave 48541 max 48541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48541 Ave neighs/atom = 418.457 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 : 45571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45571 -10.028749 -10.028749 -1.070926 1.1511282 -1.5399853 -2.823921 -10.028749 0 45600 -10.028752 -10.028752 0.068975441 -0.15481393 0.013665866 0.34807439 -10.028752 0 45700 -10.028753 -10.028753 -0.052820587 -0.078626711 -0.094689306 0.014854255 -10.028753 0 45800 -10.028753 -10.028753 -0.071719662 -0.063937992 -0.073215973 -0.07800502 -10.028753 0 45900 -10.028753 -10.028753 -0.0023747669 -0.00081727428 0.0014619406 -0.0077689671 -10.028753 0 46000 -10.028753 -10.028753 0.0061811678 0.0040600632 0.0093691302 0.0051143101 -10.028753 0 46100 -10.028753 -10.028753 -0.0027618409 -0.0052094744 -0.00082405347 -0.0022519947 -10.028753 0 46200 -10.028753 -10.028753 0.001357372 0.0024265801 0.0019148578 -0.00026932195 -10.028753 0 46300 -10.028753 -10.028753 -0.00027335619 -0.0010793165 -0.0001136619 0.00037290986 -10.028753 0 46400 -10.028753 -10.028753 -1.2564321e-06 -6.4707279e-07 -5.2250674e-06 2.1028438e-06 -10.028753 0 46500 -10.028753 -10.028753 -4.7055739e-08 2.7525317e-07 -5.2346606e-07 1.0704567e-07 -10.028753 0 46600 -10.028753 -10.028753 -1.0224856e-10 2.1263475e-10 3.4373031e-10 -8.6311073e-10 -10.028753 0 46680 -10.028753 -10.028753 4.5448531e-10 4.799941e-10 7.1032857e-10 1.7313326e-10 -10.028753 0 Loop time of 7.70885 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 = -10.0287485909 -10.0287530271 -10.0287530271 Force two-norm initial, final = 0.00910457 2.58255e-12 Force max component initial, final = 0.00739352 1.85973e-12 Final line search alpha, max atom move = 1 1.85973e-12 Iterations, force evaluations = 1109 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.478 | 7.478 | 7.478 | 0.0 | 97.01 Neigh | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.02 Comm | 0.056534 | 0.056534 | 0.056534 | 0.0 | 0.73 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.02 Other | | 0.1712 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 46680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46680 -10.02931 -10.02931 -1.0625904 1.1924824 -1.5785437 -2.8017098 -10.02931 0 46700 -10.029313 -10.029313 -0.15698555 -0.10044437 -0.01976517 -0.35074712 -10.029313 0 46800 -10.029314 -10.029314 -0.043796802 0.010646555 -0.030867578 -0.11116938 -10.029314 0 46900 -10.029314 -10.029314 -0.017495457 0.0014651404 0.01825892 -0.072210433 -10.029314 0 47000 -10.029314 -10.029314 -0.00089440892 0.0086495514 0.005040853 -0.016373631 -10.029314 0 47100 -10.029314 -10.029314 0.0031487065 0.005844083 0.0046271637 -0.0010251273 -10.029314 0 47200 -10.029314 -10.029314 -0.004656295 0.00028118799 -0.0023277253 -0.011922348 -10.029314 0 47300 -10.029314 -10.029314 -0.00068825723 -0.0012215085 -0.00090663124 6.3368051e-05 -10.029314 0 47400 -10.029314 -10.029314 2.6386328e-05 -5.134786e-05 -2.4279926e-05 0.00015478677 -10.029314 0 47500 -10.029314 -10.029314 -6.7181896e-05 -9.9971578e-05 -8.6256834e-05 -1.5317277e-05 -10.029314 0 47600 -10.029314 -10.029314 -7.6725494e-05 -6.6871052e-05 -6.2028359e-05 -0.00010127707 -10.029314 0 47700 -10.029314 -10.029314 5.7284853e-09 3.6144424e-08 3.34058e-08 -5.2364769e-08 -10.029314 0 47800 -10.029314 -10.029314 5.7775133e-10 -2.5496198e-09 3.1734573e-09 1.1094166e-09 -10.029314 0 47880 -10.029314 -10.029314 1.3778096e-10 1.1788851e-10 -1.273931e-10 4.2284746e-10 -10.029314 0 Loop time of 8.39957 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0293095511 -10.0293139355 -10.0293139355 Force two-norm initial, final = 0.00913677 5.60099e-12 Force max component initial, final = 0.0073351 1.30816e-12 Final line search alpha, max atom move = 1 1.30816e-12 Iterations, force evaluations = 1200 2397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1495 | 8.1495 | 8.1495 | 0.0 | 97.02 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.03 Comm | 0.060621 | 0.060621 | 0.060621 | 0.0 | 0.72 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.01 Other | | 0.1855 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 47880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47880 -10.029864 -10.029864 -1.0488923 1.2341126 -1.6150647 -2.7657249 -10.029864 0 47900 -10.029867 -10.029867 -0.17990999 -0.13583323 -0.078742064 -0.32515468 -10.029867 0 48000 -10.029868 -10.029868 -0.16840789 -0.092809245 -0.13739697 -0.27501745 -10.029868 0 48100 -10.029868 -10.029868 -0.021542391 -0.012621233 -0.018505515 -0.033500423 -10.029868 0 48200 -10.029868 -10.029868 -0.014245903 -0.014373066 -0.010396628 -0.017968014 -10.029868 0 48300 -10.029868 -10.029868 0.0041870854 0.011099553 -0.0051564672 0.0066181704 -10.029868 0 48400 -10.029868 -10.029868 0.00036886428 0.0021086336 -0.0016736504 0.00067160967 -10.029868 0 48500 -10.029868 -10.029868 -1.2820594e-05 0.00023425531 -0.00029522579 2.2508695e-05 -10.029868 0 48586 -10.029868 -10.029868 -3.4731733e-10 -4.4414547e-08 1.7539858e-08 2.5832737e-08 -10.029868 0 Loop time of 4.91511 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 = -10.0298639852 -10.029868277 -10.029868277 Force two-norm initial, final = 0.00913934 1.15555e-08 Force max component initial, final = 0.00724063 2.12129e-09 Final line search alpha, max atom move = 0.5 1.06065e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.767 | 4.767 | 4.767 | 0.0 | 96.99 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.05 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.73 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.109 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48525 ave 48525 max 48525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48525 Ave neighs/atom = 418.319 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 : 48586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48586 -10.030409 -10.030409 -1.0297187 1.2758771 -1.6496141 -2.715419 -10.030409 0 48600 -10.030412 -10.030412 0.11417505 -0.10136127 0.0032125675 0.44067385 -10.030412 0 48700 -10.030413 -10.030413 0.02471747 0.046580177 0.071453642 -0.043881409 -10.030413 0 48800 -10.030413 -10.030413 -0.02615774 -0.031174592 -0.031908939 -0.01538969 -10.030413 0 48900 -10.030413 -10.030413 0.0040058827 -0.00065005434 -0.0020746367 0.014742339 -10.030413 0 49000 -10.030413 -10.030413 0.011974585 0.014115381 0.010154135 0.011654239 -10.030413 0 49100 -10.030413 -10.030413 -0.00095394262 -0.00066283257 -0.0015196674 -0.00067932785 -10.030413 0 49200 -10.030413 -10.030413 7.0251043e-05 0.00014146009 3.2433323e-05 3.6859712e-05 -10.030413 0 49235 -10.030413 -10.030413 -5.9563519e-05 -1.1154453e-05 -8.7824394e-05 -7.9711709e-05 -10.030413 0 Loop time of 4.53281 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 = -10.0304089569 -10.0304131146 -10.0304131146 Force two-norm initial, final = 0.00911206 3.34496e-07 Force max component initial, final = 0.00710869 2.29913e-07 Final line search alpha, max atom move = 1 2.29913e-07 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3969 | 4.3969 | 4.3969 | 0.0 | 97.00 Neigh | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.05 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 0.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.09994 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49235 -10.030941 -10.030941 -1.0048059 1.3176666 -1.682061 -2.6500233 -10.030941 0 49300 -10.030945 -10.030945 0.029015158 0.027672883 0.027107953 0.032264637 -10.030945 0 49400 -10.030945 -10.030945 0.0017495697 0.0013680616 0.0016148022 0.0022658453 -10.030945 0 49481 -10.030945 -10.030945 -0.00030150639 -0.00034908929 -0.00031673534 -0.00023869454 -10.030945 0 Loop time of 1.7278 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0309413442 -10.0309453256 -10.0309453256 Force two-norm initial, final = 0.00905434 1.65825e-06 Force max component initial, final = 0.00693725 9.13786e-07 Final line search alpha, max atom move = 1 9.13786e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6751 | 1.6751 | 1.6751 | 0.0 | 96.95 Neigh | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.10 Comm | 0.012416 | 0.012416 | 0.012416 | 0.0 | 0.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Other | | 0.03829 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49481 -10.031458 -10.031458 -0.97396267 1.3590523 -1.7122332 -2.5687071 -10.031458 0 49500 -10.031461 -10.031461 0.033632159 0.0019249515 -0.19175197 0.29072349 -10.031461 0 49600 -10.031462 -10.031462 0.016070938 0.0085622777 0.024487881 0.015162656 -10.031462 0 49700 -10.031462 -10.031462 0.0076125786 0.029734548 -0.018267808 0.011370996 -10.031462 0 49800 -10.031462 -10.031462 -0.0014038631 -0.0023778199 0.0029137917 -0.0047475612 -10.031462 0 49900 -10.031462 -10.031462 -0.000254388 -0.00020559742 -0.00020542101 -0.00035214558 -10.031462 0 49934 -10.031462 -10.031462 -0.00024555965 -0.0001508655 -0.0001591699 -0.00042664355 -10.031462 0 Loop time of 3.13004 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0314578436 -10.0314616059 -10.0314616059 Force two-norm initial, final = 0.00896545 1.27588e-06 Force max component initial, final = 0.00672415 1.11684e-06 Final line search alpha, max atom move = 1 1.11684e-06 Iterations, force evaluations = 453 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.036 | 3.036 | 3.036 | 0.0 | 97.00 Neigh | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.05 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.73 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Other | | 0.06904 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49934 -10.031955 -10.031955 -1.1960904 1.2672117 -1.7540849 -3.101398 -10.031955 0 50000 -10.031959 -10.031959 0.088115723 0.075949819 0.055009594 0.13338775 -10.031959 0 50100 -10.031959 -10.031959 -0.1010781 -0.036587392 -0.10916576 -0.15748113 -10.031959 0 50200 -10.031959 -10.031959 0.014347612 0.014294142 0.0037358106 0.025012882 -10.031959 0 50300 -10.031959 -10.031959 0.0017618956 0.0074169046 -0.0082966626 0.0061654449 -10.031959 0 50400 -10.031959 -10.031959 0.0010367179 0.0016228356 0.0017385201 -0.00025120205 -10.031959 0 50500 -10.031959 -10.031959 0.00083501912 0.0019948689 -0.0010324662 0.0015426546 -10.031959 0 50600 -10.031959 -10.031959 5.6318066e-05 0.00069963309 0.00050360992 -0.0010342888 -10.031959 0 50700 -10.031959 -10.031959 7.9255995e-05 0.00013883375 -6.5659288e-06 0.00010550016 -10.031959 0 50791 -10.031959 -10.031959 -3.8926388e-05 -5.22989e-05 3.846158e-05 -0.00010294184 -10.031959 0 Loop time of 5.8777 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 = -10.0319553222 -10.0319593087 -10.0319593087 Force two-norm initial, final = 0.0100154 3.24451e-07 Force max component initial, final = 0.00811833 2.69467e-07 Final line search alpha, max atom move = 1 2.69467e-07 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7014 | 5.7014 | 5.7014 | 0.0 | 97.00 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.04 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.02 Other | | 0.13 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50791 -10.032432 -10.032432 -0.89373564 1.4436384 -1.7652693 -2.359576 -10.032432 0 50800 -10.032434 -10.032434 0.39644352 0.61754667 0.02062216 0.55116172 -10.032434 0 50900 -10.032435 -10.032435 -0.040791638 -0.062616004 -0.016833517 -0.042925393 -10.032435 0 51000 -10.032435 -10.032435 0.00019340971 -0.0016491798 0.0027375891 -0.00050818012 -10.032435 0 51100 -10.032435 -10.032435 0.00026123664 0.00050575071 0.00053610501 -0.00025814579 -10.032435 0 51146 -10.032435 -10.032435 -1.2580541e-06 -6.052597e-06 1.901699e-06 3.7673568e-07 -10.032435 0 Loop time of 2.46683 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 = -10.0324316754 -10.0324348939 -10.0324348939 Force two-norm initial, final = 0.00870752 2.85274e-07 Force max component initial, final = 0.00617627 5.57126e-08 Final line search alpha, max atom move = 0.5 2.78563e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3921 | 2.3921 | 2.3921 | 0.0 | 96.97 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.07 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.72 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Other | | 0.05471 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48605 ave 48605 max 48605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48605 Ave neighs/atom = 419.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51146 -10.032881 -10.032881 -0.84248658 1.4843026 -1.7865531 -2.2252092 -10.032881 0 51200 -10.032884 -10.032884 0.005167113 0.0035480947 -9.133628e-05 0.012044581 -10.032884 0 51300 -10.032884 -10.032884 -0.00033314667 0.00051418115 0.0005976269 -0.002111248 -10.032884 0 51400 -10.032884 -10.032884 2.9186678e-05 0.00010835034 -0.00017779108 0.00015700077 -10.032884 0 51500 -10.032884 -10.032884 -3.0171339e-10 6.9574611e-09 2.7482274e-08 -3.5344876e-08 -10.032884 0 51600 -10.032884 -10.032884 1.5591945e-08 -1.9183571e-08 1.8526445e-08 4.7432961e-08 -10.032884 0 51693 -10.032884 -10.032884 1.4416052e-08 1.207286e-08 1.7876689e-08 1.3298608e-08 -10.032884 0 Loop time of 3.77261 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0328807282 -10.0328836211 -10.0328836211 Force two-norm initial, final = 0.00852685 6.64281e-11 Force max component initial, final = 0.00582439 4.67917e-11 Final line search alpha, max atom move = 1 4.67917e-11 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6592 | 3.6592 | 3.6592 | 0.0 | 97.00 Neigh | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.06 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 0.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.02 Other | | 0.08293 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 51693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51693 -10.033299 -10.033299 -0.78408154 1.5241632 -1.8043968 -2.072011 -10.033299 0 51700 -10.033301 -10.033301 -0.10026379 -0.11555901 -0.11372526 -0.071507099 -10.033301 0 51800 -10.033301 -10.033301 -0.012758641 -0.12366283 0.088166916 -0.0027800135 -10.033301 0 51900 -10.033302 -10.033302 0.065905825 0.064548135 0.10676348 0.026405855 -10.033302 0 52000 -10.033302 -10.033302 0.0011861552 0.012134368 -0.0066253271 -0.0019505753 -10.033302 0 52100 -10.033302 -10.033302 0.0033149663 0.009634165 0.0069253464 -0.0066146124 -10.033302 0 52200 -10.033302 -10.033302 -0.0017256073 -0.00014210366 0.00056838304 -0.0056031013 -10.033302 0 52217 -10.033302 -10.033302 0.00020054965 -0.0003372511 -0.00037362645 0.0013125265 -10.033302 0 Loop time of 3.67752 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.033299029 -10.0333015707 -10.0333015707 Force two-norm initial, final = 0.00831952 3.95294e-06 Force max component initial, final = 0.00542325 3.43541e-06 Final line search alpha, max atom move = 1 3.43541e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5696 | 3.5696 | 3.5696 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.72 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.02 Other | | 0.08081 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 52217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52217 -10.033683 -10.033683 -0.71809552 1.5626609 -1.818932 -1.8980155 -10.033683 0 52300 -10.033685 -10.033685 -0.070948914 -0.07103365 -0.042667017 -0.099146076 -10.033685 0 52400 -10.033685 -10.033685 0.0078903688 0.0050534038 0.024533529 -0.005915826 -10.033685 0 52500 -10.033685 -10.033685 0.004229193 0.0013711707 -0.00072899903 0.012045407 -10.033685 0 52600 -10.033685 -10.033685 -0.0012023292 -0.0017009682 0.00029566744 -0.002201687 -10.033685 0 52621 -10.033685 -10.033685 2.0680656e-05 -4.23503e-05 2.6504445e-06 0.00010174182 -10.033685 0 Loop time of 2.7921 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0336825428 -10.0336847222 -10.0336847222 Force two-norm initial, final = 0.00808719 4.38143e-07 Force max component initial, final = 0.00496771 2.66293e-07 Final line search alpha, max atom move = 0.5 1.33146e-07 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7096 | 2.7096 | 2.7096 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 0.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.02 Other | | 0.06167 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 52621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52621 -10.034027 -10.034027 -0.71009179 1.4485063 -1.8621378 -1.7166439 -10.034027 0 52700 -10.034029 -10.034029 0.0058144033 0.004308894 -0.0019857198 0.015120036 -10.034029 0 52763 -10.034029 -10.034029 -0.0007376255 -0.00016062796 -0.0016150803 -0.00043716826 -10.034029 0 Loop time of 0.958234 on 1 procs for 142 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0340274665 -10.0340292702 -10.0340292702 Force two-norm initial, final = 0.00770728 5.95448e-06 Force max component initial, final = 0.00487369 4.22714e-06 Final line search alpha, max atom move = 1 4.22714e-06 Iterations, force evaluations = 142 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93008 | 0.93008 | 0.93008 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069084 | 0.0069084 | 0.0069084 | 0.0 | 0.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Other | | 0.02106 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 52763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52763 -10.03433 -10.03433 -0.56549362 1.6354813 -1.8371668 -1.4947954 -10.03433 0 52800 -10.034331 -10.034331 -0.05490516 -0.09672957 0.15254917 -0.22053508 -10.034331 0 52900 -10.034331 -10.034331 -0.0018792495 -0.003788245 0.0009250482 -0.0027745516 -10.034331 0 53000 -10.034331 -10.034331 -3.2272597e-05 -2.1663075e-07 -3.6244956e-06 -9.2976664e-05 -10.034331 0 53100 -10.034331 -10.034331 -1.8152116e-06 3.6124227e-06 -1.1469044e-06 -7.911153e-06 -10.034331 0 53128 -10.034331 -10.034331 -1.0650008e-07 7.5626102e-08 -2.2688162e-07 -1.6824471e-07 -10.034331 0 Loop time of 2.51418 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0343298204 -10.0343312508 -10.0343312508 Force two-norm initial, final = 0.00758774 1.14028e-09 Force max component initial, final = 0.00480823 5.93806e-10 Final line search alpha, max atom move = 0.5 2.96903e-10 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4396 | 2.4396 | 2.4396 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.02 Other | | 0.05581 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 53128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53128 -10.034585 -10.034585 -0.47638277 1.6698589 -1.837425 -1.2615822 -10.034585 0 53200 -10.034586 -10.034586 0.00044457451 0.00054737747 -0.0034865171 0.0042728632 -10.034586 0 53300 -10.034586 -10.034586 0.00085110144 0.0050154117 -0.0014161438 -0.0010459636 -10.034586 0 53400 -10.034586 -10.034586 -0.0022661574 -0.00018312962 -0.0042401016 -0.002375241 -10.034586 0 53487 -10.034586 -10.034586 8.3833098e-08 3.43034e-06 -2.7487321e-06 -4.3010864e-07 -10.034586 0 Loop time of 2.51433 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0345850392 -10.0345861214 -10.0345861214 Force two-norm initial, final = 0.00732913 9.85192e-08 Force max component initial, final = 0.00480881 2.40536e-08 Final line search alpha, max atom move = 0.5 1.20268e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4402 | 2.4402 | 2.4402 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 0.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.02 Other | | 0.05547 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 53487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53487 -10.034789 -10.034789 -0.38056558 1.7019184 -1.8348174 -1.0087977 -10.034789 0 53500 -10.03479 -10.03479 0.12194248 0.29233423 0.020239114 0.053254104 -10.03479 0 53600 -10.03479 -10.03479 -0.0080161234 -0.016333711 -0.0028547583 -0.0048599014 -10.03479 0 53700 -10.03479 -10.03479 -0.00050300333 -0.00028970187 -0.001645108 0.00042579992 -10.03479 0 53800 -10.03479 -10.03479 -0.0015841348 -0.00050557774 -0.0024303113 -0.0018165155 -10.03479 0 53848 -10.03479 -10.03479 0.00012059456 0.00012073961 0.00012205119 0.00011899289 -10.03479 0 Loop time of 2.44562 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0347890677 -10.034789837 -10.034789837 Force two-norm initial, final = 0.00708843 7.68179e-07 Force max component initial, final = 0.00480192 3.19431e-07 Final line search alpha, max atom move = 0.5 1.59715e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3733 | 2.3733 | 2.3733 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Other | | 0.05398 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 53848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53848 -10.034938 -10.034938 -0.27737319 1.7315786 -1.8274474 -0.73625076 -10.034938 0 53900 -10.034938 -10.034938 -0.035580325 0.01989186 -0.0019329561 -0.12469988 -10.034938 0 54000 -10.034938 -10.034938 -0.0011164232 0.0012842024 -0.0021887696 -0.0024447024 -10.034938 0 54100 -10.034938 -10.034938 -0.0001697048 -0.00016454036 -5.8041045e-05 -0.00028653299 -10.034938 0 54200 -10.034938 -10.034938 -0.00019613108 -0.00049814839 0.00021898282 -0.00030922765 -10.034938 0 54300 -10.034938 -10.034938 9.8677308e-06 4.9784685e-06 1.3003108e-05 1.1621616e-05 -10.034938 0 54315 -10.034938 -10.034938 -6.3822489e-06 -1.6916254e-06 -9.2352785e-06 -8.2198429e-06 -10.034938 0 Loop time of 3.18334 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0349379583 -10.0349384682 -10.0349384682 Force two-norm initial, final = 0.00687919 4.58121e-08 Force max component initial, final = 0.00478257 2.41703e-08 Final line search alpha, max atom move = 1 2.41703e-08 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0894 | 3.0894 | 3.0894 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.02 Other | | 0.07033 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 54315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54315 -10.035028 -10.035028 -0.16746571 1.7581419 -1.8156091 -0.44492998 -10.035028 0 54400 -10.035028 -10.035028 -0.00031365689 0.002211654 -0.0024202795 -0.00073234517 -10.035028 0 54500 -10.035028 -10.035028 0.00096815229 0.0012032285 0.0011945598 0.00050666858 -10.035028 0 54600 -10.035028 -10.035028 5.8265341e-05 7.1498581e-05 -0.00033866166 0.0004419591 -10.035028 0 54675 -10.035028 -10.035028 4.8626654e-08 5.9016523e-06 -1.464773e-06 -4.2909994e-06 -10.035028 0 Loop time of 2.49201 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 = -10.0350279374 -10.0350282583 -10.0350282583 Force two-norm initial, final = 0.0067214 3.01903e-08 Force max component initial, final = 0.00475155 1.54441e-08 Final line search alpha, max atom move = 0.5 7.72207e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4186 | 2.4186 | 2.4186 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.02 Other | | 0.05504 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54675 -10.035055 -10.035055 -0.050855962 1.7816018 -1.7988364 -0.13533333 -10.035055 0 54700 -10.035056 -10.035056 0.015276467 0.039247365 -0.0010684446 0.0076504791 -10.035056 0 54800 -10.035056 -10.035056 0.00054228866 -0.00068029172 0.0004539321 0.0018532256 -10.035056 0 54833 -10.035056 -10.035056 -6.9964486e-06 -0.00011325407 0.00017215582 -7.9891096e-05 -10.035056 0 Loop time of 1.07862 on 1 procs for 158 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0350554622 -10.0350556843 -10.0350556843 Force two-norm initial, final = 0.00663574 6.0775e-07 Force max component initial, final = 0.00470762 4.50558e-07 Final line search alpha, max atom move = 1 4.50558e-07 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008014 | 0.008014 | 0.008014 | 0.0 | 0.74 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Other | | 0.02397 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54833 -10.035023 -10.035023 0.060685523 -1.7813085 1.8022141 0.16115103 -10.035023 0 54900 -10.035024 -10.035024 -0.0088221775 -0.0033037798 -0.016691352 -0.0064714008 -10.035024 0 55000 -10.035024 -10.035024 3.7147438e-06 2.0612329e-05 8.3475517e-07 -1.0302853e-05 -10.035024 0 55100 -10.035024 -10.035024 -1.5109802e-06 -6.9555723e-08 -1.5723954e-06 -2.8909894e-06 -10.035024 0 55188 -10.035024 -10.035024 2.7180645e-10 3.6508909e-10 -9.3637651e-11 5.4396791e-10 -10.035024 0 Loop time of 2.51867 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 = -10.0350232766 -10.0350235029 -10.0350235029 Force two-norm initial, final = 0.00664563 3.8551e-11 Force max component initial, final = 0.00471646 8.40185e-12 Final line search alpha, max atom move = 0.5 4.20093e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4443 | 2.4443 | 2.4443 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.72 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Other | | 0.05587 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55188 -10.034929 -10.034929 0.17715726 -1.7604211 1.8216471 0.47024582 -10.034929 0 55200 -10.034929 -10.034929 -0.0020902689 -0.021645632 0.021737427 -0.0063626018 -10.034929 0 55300 -10.034929 -10.034929 -0.0032016364 -0.01382954 0.0016462151 0.0025784157 -10.034929 0 55400 -10.034929 -10.034929 1.5641584e-05 -2.40602e-05 -0.00014983668 0.00022082164 -10.034929 0 55500 -10.034929 -10.034929 1.0645428e-07 2.1502365e-05 -1.9752824e-05 -1.4301785e-06 -10.034929 0 55543 -10.034929 -10.034929 -1.1678328e-09 4.0204567e-10 5.2613202e-09 -9.1668642e-09 -10.034929 0 Loop time of 2.47185 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 = -10.0349289264 -10.0349292595 -10.0349292595 Force two-norm initial, final = 0.00674904 9.6398e-10 Force max component initial, final = 0.00476732 2.25875e-10 Final line search alpha, max atom move = 0.5 1.12938e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3988 | 2.3988 | 2.3988 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 0.72 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Other | | 0.05485 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55543 -10.034776 -10.034776 0.28733171 -1.7361686 1.836326 0.76183765 -10.034776 0 55600 -10.034776 -10.034776 1.8182311e-05 0.0082471796 -0.039138157 0.030945524 -10.034776 0 55700 -10.034776 -10.034776 -0.00088841157 0.00075030432 -0.0015548839 -0.0018606551 -10.034776 0 55800 -10.034776 -10.034776 -0.00016994192 -0.00023523217 -3.8767561e-05 -0.00023582604 -10.034776 0 55807 -10.034776 -10.034776 6.3127614e-05 -1.127565e-05 0.00017660552 2.4052967e-05 -10.034776 0 Loop time of 1.8357 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.034775967 -10.0347764959 -10.0347764959 Force two-norm initial, final = 0.00692325 4.87234e-07 Force max component initial, final = 0.00480577 4.62171e-07 Final line search alpha, max atom move = 1 4.62171e-07 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7815 | 1.7815 | 1.7815 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 0.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Other | | 0.04064 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55807 -10.034568 -10.034568 0.39082763 -1.7087988 1.8462763 1.0350053 -10.034568 0 55900 -10.034569 -10.034569 -0.005719667 -0.0084107074 -0.0033714301 -0.0053768635 -10.034569 0 56000 -10.034569 -10.034569 -0.00049423849 -0.00058375973 -0.0010526109 0.00015365514 -10.034569 0 56063 -10.034569 -10.034569 0.00013929348 -7.0886007e-05 0.00050798297 -1.9216522e-05 -10.034569 0 Loop time of 1.73896 on 1 procs for 256 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0345681874 -10.0345689822 -10.0345689822 Force two-norm initial, final = 0.00714714 1.44064e-06 Force max component initial, final = 0.00483185 1.32939e-06 Final line search alpha, max atom move = 1 1.32939e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012635 | 0.012635 | 0.012635 | 0.0 | 0.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Other | | 0.03846 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56063 -10.03431 -10.03431 0.48724976 -1.6787007 1.8515511 1.288899 -10.03431 0 56100 -10.034311 -10.034311 0.013775988 -0.012403216 0.12893731 -0.075206128 -10.034311 0 56200 -10.034311 -10.034311 -0.00088806142 -0.00065535003 -0.0014873615 -0.0005214727 -10.034311 0 56300 -10.034311 -10.034311 0.00069622742 0.00079077289 0.00071864843 0.00057926093 -10.034311 0 56400 -10.034311 -10.034311 -9.4109181e-06 -2.7874027e-06 2.2589257e-05 -4.8034608e-05 -10.034311 0 56418 -10.034311 -10.034311 -1.3366917e-09 -2.4413739e-07 4.4455662e-07 -2.0442931e-07 -10.034311 0 Loop time of 2.41961 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 = -10.0343095441 -10.0343106573 -10.0343106573 Force two-norm initial, final = 0.00740124 1.38251e-08 Force max component initial, final = 0.00484571 2.93565e-09 Final line search alpha, max atom move = 0.5 1.46783e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3482 | 2.3482 | 2.3482 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.72 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.02 Other | | 0.05346 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56418 -10.034004 -10.034004 0.5761269 -1.646041 1.8512773 1.5231445 -10.034004 0 56500 -10.034006 -10.034006 -0.019742488 -0.090166312 0.0023336582 0.028605189 -10.034006 0 56600 -10.034006 -10.034006 -0.0018471611 -0.0016161789 -0.0021436207 -0.0017816837 -10.034006 0 56700 -10.034006 -10.034006 -8.8655409e-06 2.4949982e-05 4.1896815e-06 -5.5736286e-05 -10.034006 0 56773 -10.034006 -10.034006 -2.8915438e-08 -5.110696e-08 7.4308591e-09 -4.3070214e-08 -10.034006 0 Loop time of 2.45569 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 = -10.0340041044 -10.034005571 -10.034005571 Force two-norm initial, final = 0.00766715 1.27471e-08 Force max component initial, final = 0.00484507 3.29311e-09 Final line search alpha, max atom move = 0.5 1.64655e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 0.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.02 Other | | 0.05424 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56773 -10.033656 -10.033656 0.72216605 -1.4604833 1.8798144 1.7471671 -10.033656 0 56800 -10.033658 -10.033658 -0.068071566 0.10273138 -0.33327337 0.0263273 -10.033658 0 56900 -10.033658 -10.033658 0.010376529 0.0007743139 0.013383812 0.016971461 -10.033658 0 56913 -10.033658 -10.033658 0.00028460293 0.00013177801 0.00040128533 0.00032074544 -10.033658 0 Loop time of 0.953054 on 1 procs for 140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0336564742 -10.0336583185 -10.0336583185 Force two-norm initial, final = 0.0078011 1.92963e-06 Force max component initial, final = 0.00491985 1.05023e-06 Final line search alpha, max atom move = 1 1.05023e-06 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92474 | 0.92474 | 0.92474 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070257 | 0.0070257 | 0.0070257 | 0.0 | 0.74 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Other | | 0.02109 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56913 -10.033271 -10.033271 0.79600166 -1.4735681 1.8418592 2.0197138 -10.033271 0 57000 -10.033273 -10.033273 -0.00044221449 -0.0016659417 -0.0004805048 0.00081980307 -10.033273 0 57100 -10.033273 -10.033273 0.00020279211 8.765969e-05 0.00067102357 -0.00015030693 -10.033273 0 57200 -10.033273 -10.033273 -2.5694237e-07 -7.3457828e-07 -2.1221909e-07 1.7597025e-07 -10.033273 0 57300 -10.033273 -10.033273 4.4624973e-09 1.0063232e-08 6.4103486e-09 -3.0860885e-09 -10.033273 0 57400 -10.033273 -10.033273 6.212412e-09 -3.4764288e-10 -2.9089607e-10 1.9275775e-08 -10.033273 0 57484 -10.033273 -10.033273 -2.4688248e-11 -5.4747013e-12 7.2614335e-10 -7.9473339e-10 -10.033273 0 Loop time of 3.91398 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0332708934 -10.0332731621 -10.0332731621 Force two-norm initial, final = 0.0082133 2.90428e-12 Force max component initial, final = 0.00528612 2.08001e-12 Final line search alpha, max atom move = 1 2.08001e-12 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7983 | 3.7983 | 3.7983 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 0.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.01 Other | | 0.08655 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57484 -10.032851 -10.032851 0.79707608 -1.5381587 1.8246501 2.1047369 -10.032851 0 57500 -10.032854 -10.032854 0.021990422 0.021136794 0.0026239192 0.042210554 -10.032854 0 57600 -10.032854 -10.032854 -0.0022547526 -0.002843129 -0.00079504721 -0.0031260817 -10.032854 0 57700 -10.032854 -10.032854 0.00019198369 6.7442022e-05 0.00064838678 -0.00013987773 -10.032854 0 57800 -10.032854 -10.032854 4.1759655e-05 2.9312838e-05 5.9694861e-05 3.6271265e-05 -10.032854 0 57839 -10.032854 -10.032854 1.1799905e-09 -7.2691148e-08 2.7182455e-08 4.9048664e-08 -10.032854 0 Loop time of 2.51162 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 = -10.0328511952 -10.0328537821 -10.0328537821 Force two-norm initial, final = 0.00842619 6.31685e-09 Force max component initial, final = 0.00550879 1.25548e-09 Final line search alpha, max atom move = 0.5 6.27742e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4376 | 2.4376 | 2.4376 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.72 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.05545 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57839 -10.032401 -10.032401 0.92073772 -1.4358449 1.8993881 2.29867 -10.032401 0 57900 -10.032404 -10.032404 -0.011958638 -0.0077607578 0.076919902 -0.10503506 -10.032404 0 58000 -10.032404 -10.032404 -0.00068344287 -0.00094051961 -0.00060384591 -0.00050596308 -10.032404 0 58081 -10.032404 -10.032404 -3.9912803e-05 -1.5500588e-05 3.6567838e-06 -0.00010789461 -10.032404 0 Loop time of 1.61418 on 1 procs for 242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0324013779 -10.0324043692 -10.0324043692 Force two-norm initial, final = 0.00877153 3.89781e-07 Force max component initial, final = 0.00601653 2.82401e-07 Final line search alpha, max atom move = 1 2.82401e-07 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.564 | 1.564 | 1.564 | 0.0 | 96.89 Neigh | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.14 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 0.74 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Other | | 0.03563 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 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 : 58081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58081 -10.031926 -10.031926 0.97210627 -1.4116177 1.8452856 2.4826509 -10.031926 0 58100 -10.031929 -10.031929 -0.58622286 -0.50354688 -0.8731723 -0.38194938 -10.031929 0 58200 -10.031929 -10.031929 0.024132742 0.044498197 0.022210263 0.0056897638 -10.031929 0 58300 -10.031929 -10.031929 2.3963342e-05 0.00011406105 4.1323226e-05 -8.3494252e-05 -10.031929 0 58308 -10.031929 -10.031929 0.00010313521 0.00010169884 0.00015661666 5.1090131e-05 -10.031929 0 Loop time of 1.64014 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0319255549 -10.0319289026 -10.0319289026 Force two-norm initial, final = 0.00901936 5.48322e-07 Force max component initial, final = 0.00649827 4.0994e-07 Final line search alpha, max atom move = 1 4.0994e-07 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5893 | 1.5893 | 1.5893 | 0.0 | 96.90 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.14 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 0.72 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Other | | 0.03631 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 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 : 58308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58308 -10.031427 -10.031427 1.0166649 -1.3839492 1.7660842 2.6678597 -10.031427 0 58400 -10.031431 -10.031431 0.013338555 0.0079218613 0.03144353 0.00065027236 -10.031431 0 58500 -10.031431 -10.031431 -0.00055444566 -0.0059074652 0.0023165539 0.0019275744 -10.031431 0 58600 -10.031431 -10.031431 -0.00010367701 -4.0307181e-05 -0.00017800528 -9.271856e-05 -10.031431 0 58663 -10.031431 -10.031431 -9.8256567e-08 -6.6360515e-07 -1.6283016e-06 1.9971371e-06 -10.031431 0 Loop time of 2.41131 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 = -10.0314273607 -10.0314310322 -10.0314310322 Force two-norm initial, final = 0.00925292 1.32508e-07 Force max component initial, final = 0.00698327 2.7428e-08 Final line search alpha, max atom move = 0.5 1.3714e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.338 | 2.338 | 2.338 | 0.0 | 96.96 Neigh | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.08 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.05322 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 58663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58663 -10.03091 -10.03091 0.98929552 -1.3757468 1.7349381 2.6086953 -10.03091 0 58700 -10.030914 -10.030914 0.04256393 0.11686271 -0.17426886 0.18509794 -10.030914 0 58800 -10.030914 -10.030914 0.0037099867 -0.0014679235 0.012153886 0.00044399721 -10.030914 0 58900 -10.030914 -10.030914 0.00017448512 0.00057625491 -1.3211482e-05 -3.9588054e-05 -10.030914 0 59000 -10.030914 -10.030914 1.7598847e-06 -3.9275592e-06 6.1680946e-06 3.0391187e-06 -10.030914 0 59100 -10.030914 -10.030914 1.030826e-06 1.3571829e-06 4.5538028e-06 -2.8185076e-06 -10.030914 0 59200 -10.030914 -10.030914 -6.6999051e-08 -3.822283e-08 1.1610068e-07 -2.78875e-07 -10.030914 0 59300 -10.030914 -10.030914 -4.4277914e-09 9.6525146e-09 -9.8494142e-10 -2.1950948e-08 -10.030914 0 59370 -10.030914 -10.030914 -9.4812074e-10 -9.4938095e-10 -8.0761904e-10 -1.0873622e-09 -10.030914 0 Loop time of 4.94387 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0309104041 -10.0309142199 -10.0309142199 Force two-norm initial, final = 0.00909528 1.04159e-11 Force max component initial, final = 0.00682863 2.8463e-12 Final line search alpha, max atom move = 0.5 1.42315e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7951 | 4.7951 | 4.7951 | 0.0 | 96.99 Neigh | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.05 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.02 Other | | 0.1096 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 59370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59370 -10.030378 -10.030378 1.2147577 -1.2668489 1.7491845 3.1619373 -10.030378 0 59400 -10.030382 -10.030382 0.20815221 0.52872469 0.45608556 -0.36035361 -10.030382 0 59500 -10.030383 -10.030383 0.0019151266 0.0060921079 -0.0003162728 -3.0455407e-05 -10.030383 0 59600 -10.030383 -10.030383 -0.00025392639 -0.00095696051 0.00043626658 -0.00024108524 -10.030383 0 59700 -10.030383 -10.030383 -9.0415722e-07 9.9201267e-06 -3.1353727e-06 -9.4972257e-06 -10.030383 0 59723 -10.030383 -10.030383 2.2709208e-07 -1.4268299e-07 6.8664111e-07 1.3731812e-07 -10.030383 0 Loop time of 2.50537 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0303783595 -10.0303827763 -10.0303827763 Force two-norm initial, final = 0.0101572 3.04489e-09 Force max component initial, final = 0.00827708 1.79747e-09 Final line search alpha, max atom move = 0.5 8.98733e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4296 | 2.4296 | 2.4296 | 0.0 | 96.97 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.08 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 0.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.05522 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 59723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59723 -10.029835 -10.029835 1.1092549 -1.2681216 1.8034594 2.7924268 -10.029835 0 59800 -10.029839 -10.029839 -0.0093672958 -0.0042006512 0.015264285 -0.039165522 -10.029839 0 59900 -10.029839 -10.029839 -0.0062771658 0.0013932367 -0.014227213 -0.0059975205 -10.029839 0 60000 -10.029839 -10.029839 3.8158119e-05 -0.00090568103 0.00033452466 0.00068563072 -10.029839 0 60023 -10.029839 -10.029839 2.2926681e-05 5.1494572e-05 -2.7135838e-07 1.7556831e-05 -10.029839 0 Loop time of 2.09679 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 = -10.0298351205 -10.0298393918 -10.0298393918 Force two-norm initial, final = 0.00946274 1.75873e-07 Force max component initial, final = 0.0073101 1.34813e-07 Final line search alpha, max atom move = 1 1.34813e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0323 | 2.0323 | 2.0323 | 0.0 | 96.92 Neigh | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.09 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 0.73 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Other | | 0.04672 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 418.655 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 : 60023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60023 -10.029282 -10.029282 1.0634697 -1.2483036 1.6359253 2.8027872 -10.029282 0 60100 -10.029287 -10.029287 0.0042210166 -0.0061872983 -0.0058242468 0.024674595 -10.029287 0 60200 -10.029287 -10.029287 0.00032674182 0.00190102 -0.0009778783 5.7083742e-05 -10.029287 0 60300 -10.029287 -10.029287 5.2509318e-05 0.00026786583 0.00011657035 -0.00022690822 -10.029287 0 60379 -10.029287 -10.029287 -9.4669354e-08 1.2809309e-07 -5.5449697e-07 1.4239582e-07 -10.029287 0 Loop time of 2.44854 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0292824844 -10.0292868194 -10.0292868194 Force two-norm initial, final = 0.0092591 3.05324e-08 Force max component initial, final = 0.00733748 5.61859e-09 Final line search alpha, max atom move = 0.5 2.80929e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.374 | 2.374 | 2.374 | 0.0 | 96.96 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.08 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.73 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Other | | 0.05427 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60379 -10.028724 -10.028724 1.141851 -1.1926802 1.6909201 2.9273129 -10.028724 0 60400 -10.028728 -10.028728 -0.045949135 0.24986028 -0.2962554 -0.091452284 -10.028728 0 60500 -10.028728 -10.028728 0.016241473 0.010448076 -0.0096902677 0.047966609 -10.028728 0 60600 -10.028728 -10.028728 0.0027469488 0.00613588 0.0010477932 0.0010571732 -10.028728 0 60700 -10.028728 -10.028728 0.0029563754 0.0066775649 0.00044237599 0.0017491854 -10.028728 0 60800 -10.028728 -10.028728 0.00028726827 0.00012616115 9.7143119e-05 0.00063850055 -10.028728 0 60900 -10.028728 -10.028728 1.3046555e-05 1.7980135e-05 2.0965735e-05 1.9379385e-07 -10.028728 0 61000 -10.028728 -10.028728 2.9009971e-06 6.2918138e-06 4.0501992e-06 -1.6390217e-06 -10.028728 0 61100 -10.028728 -10.028728 3.4221089e-07 3.3337228e-07 3.6785051e-07 3.254099e-07 -10.028728 0 61200 -10.028728 -10.028728 2.7174468e-08 2.4598603e-08 4.6144489e-08 1.0780312e-08 -10.028728 0 61300 -10.028728 -10.028728 3.7518095e-09 9.097709e-10 7.3076507e-09 3.0380068e-09 -10.028728 0 61400 -10.028728 -10.028728 3.0599735e-11 5.0780073e-10 -3.3784358e-10 -7.8157941e-11 -10.028728 0 61453 -10.028728 -10.028728 1.8354252e-10 -3.6303982e-11 2.1364224e-10 3.7328929e-10 -10.028728 0 Loop time of 7.58105 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0287235781 -10.0287281034 -10.0287281034 Force two-norm initial, final = 0.00954194 1.13749e-12 Force max component initial, final = 0.00766375 9.77269e-13 Final line search alpha, max atom move = 1 9.77269e-13 Iterations, force evaluations = 1074 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3542 | 7.3542 | 7.3542 | 0.0 | 97.01 Neigh | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.03 Comm | 0.054726 | 0.054726 | 0.054726 | 0.0 | 0.72 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.02 Other | | 0.1683 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61453 -10.028161 -10.028161 1.0850973 -1.1640807 1.5597055 2.859667 -10.028161 0 61500 -10.028166 -10.028166 -0.089070781 -0.0031387312 -0.093290038 -0.17078357 -10.028166 0 61600 -10.028166 -10.028166 -0.054909682 -0.017790473 -0.08029238 -0.066646194 -10.028166 0 61700 -10.028166 -10.028166 -0.0069976351 -0.010914839 -0.034527092 0.024449025 -10.028166 0 61800 -10.028166 -10.028166 -0.0023139783 -0.0039601813 0.003562079 -0.0065438325 -10.028166 0 61900 -10.028166 -10.028166 -3.1666941e-05 7.4884726e-05 0.00010734181 -0.00027722736 -10.028166 0 61906 -10.028166 -10.028166 -5.2237391e-05 -0.00012506747 -9.9558402e-05 6.7913696e-05 -10.028166 0 Loop time of 3.1392 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0281614277 -10.0281659023 -10.0281659023 Force two-norm initial, final = 0.00921913 4.6811e-07 Force max component initial, final = 0.00748694 3.27462e-07 Final line search alpha, max atom move = 1 3.27462e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0444 | 3.0444 | 3.0444 | 0.0 | 96.98 Neigh | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.06 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.02 Other | | 0.0693 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 61906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61906 -10.027598 -10.027598 1.0884703 -1.1224979 1.5191344 2.8687745 -10.027598 0 62000 -10.027602 -10.027602 -0.040779129 -0.019949729 -0.052357705 -0.050029952 -10.027602 0 62100 -10.027602 -10.027602 -0.06362725 -0.074423026 -0.042803881 -0.073654843 -10.027602 0 62200 -10.027603 -10.027603 -0.040969171 -0.034305268 -0.042745743 -0.045856502 -10.027603 0 62300 -10.027603 -10.027603 -0.0078602839 0.013408604 -0.01346537 -0.023524086 -10.027603 0 62400 -10.027603 -10.027603 -0.0042916805 -0.0073600583 0.013916192 -0.019431175 -10.027603 0 62500 -10.027603 -10.027603 -0.00069488509 0.0010365999 -0.0018244401 -0.0012968151 -10.027603 0 62600 -10.027603 -10.027603 -3.4255959e-05 -3.4383025e-05 -4.7436764e-06 -6.3641175e-05 -10.027603 0 62612 -10.027603 -10.027603 -4.2583026e-08 -8.2045993e-07 2.5352644e-07 4.3918441e-07 -10.027603 0 Loop time of 5.03019 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 = -10.0275981637 -10.027602649 -10.027602649 Force two-norm initial, final = 0.00915749 1.05079e-07 Force max component initial, final = 0.00751105 2.12028e-08 Final line search alpha, max atom move = 0.5 1.06014e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8791 | 4.8791 | 4.8791 | 0.0 | 97.00 Neigh | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.04 Comm | 0.036441 | 0.036441 | 0.036441 | 0.0 | 0.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1117 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 62612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62612 -10.027036 -10.027036 1.0873346 -1.0809372 1.4772589 2.8656819 -10.027036 0 62700 -10.027041 -10.027041 0.014085649 -0.0037633885 0.0093355788 0.036684757 -10.027041 0 62800 -10.027041 -10.027041 0.0001024189 7.3931174e-05 3.7451818e-05 0.0001958737 -10.027041 0 62900 -10.027041 -10.027041 5.2820874e-07 -2.5763153e-06 -9.0919513e-07 5.0701367e-06 -10.027041 0 62967 -10.027041 -10.027041 5.8326799e-10 2.3478136e-08 -2.0710537e-08 -1.017795e-09 -10.027041 0 Loop time of 2.48607 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0270362543 -10.0270407143 -10.0270407143 Force two-norm initial, final = 0.00906876 1.31835e-09 Force max component initial, final = 0.00750322 3.30976e-10 Final line search alpha, max atom move = 0.5 1.65488e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4112 | 2.4112 | 2.4112 | 0.0 | 96.99 Neigh | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.07 Comm | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Other | | 0.05475 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 62967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62967 -10.026478 -10.026478 1.0818505 -1.0398255 1.4339649 2.851412 -10.026478 0 63000 -10.026482 -10.026482 0.019694384 0.034119518 0.018315101 0.0066485333 -10.026482 0 63100 -10.026482 -10.026482 -0.018668994 0.016306276 -0.012103092 -0.060210165 -10.026482 0 63200 -10.026482 -10.026482 -0.013750829 -0.015512608 -0.0086304148 -0.017109465 -10.026482 0 63226 -10.026482 -10.026482 -2.2229834e-05 0.00030213957 -8.8143747e-05 -0.00028068533 -10.026482 0 Loop time of 1.85339 on 1 procs for 259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.026477892 -10.0264822939 -10.0264822939 Force two-norm initial, final = 0.00895492 2.07182e-06 Force max component initial, final = 0.00746613 7.91169e-07 Final line search alpha, max atom move = 1 7.91169e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7965 | 1.7965 | 1.7965 | 0.0 | 96.93 Neigh | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.11 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 0.73 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Other | | 0.04094 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 63226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63226 -10.025925 -10.025925 1.0723323 -0.99875748 1.3894016 2.8263528 -10.025925 0 63300 -10.025929 -10.025929 0.011661766 -0.042336279 0.049938431 0.027383145 -10.025929 0 63400 -10.025929 -10.025929 0.016215061 -0.0043443832 0.044343852 0.0086457159 -10.025929 0 63500 -10.025929 -10.025929 0.00036310752 -0.027789765 0.034286403 -0.0054073151 -10.025929 0 63600 -10.025929 -10.025929 6.9206456e-06 0.0002665443 -0.00024587114 8.8782245e-08 -10.025929 0 63694 -10.025929 -10.025929 5.8185971e-05 6.4879e-05 0.00012964308 -1.9964164e-05 -10.025929 0 Loop time of 3.2676 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 = -10.0259251143 -10.0259294162 -10.0259294162 Force two-norm initial, final = 0.00881616 3.94252e-07 Force max component initial, final = 0.00740078 3.39477e-07 Final line search alpha, max atom move = 1 3.39477e-07 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1691 | 3.1691 | 3.1691 | 0.0 | 96.99 Neigh | 0.001668 | 0.001668 | 0.001668 | 0.0 | 0.05 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.02 Other | | 0.0723 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 63694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63694 -10.02538 -10.02538 1.0592596 -0.95866823 1.3442071 2.79224 -10.02538 0 63700 -10.025383 -10.025383 0.47271738 0.21990654 1.2632391 -0.064993545 -10.025383 0 63800 -10.025384 -10.025384 -0.018207936 0.012903767 0.032569876 -0.10009745 -10.025384 0 63900 -10.025384 -10.025384 -0.0017090294 -0.0036304367 -0.0026308062 0.0011341546 -10.025384 0 64000 -10.025384 -10.025384 0.00070226192 0.00089243357 0.0010365796 0.00017777254 -10.025384 0 64063 -10.025384 -10.025384 -2.0811466e-06 4.2299111e-06 5.9657911e-07 -1.106993e-05 -10.025384 0 Loop time of 2.61121 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0253797518 -10.0253839488 -10.0253839488 Force two-norm initial, final = 0.00865772 5.76083e-07 Force max component initial, final = 0.00731172 9.7355e-08 Final line search alpha, max atom move = 0.5 4.86775e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5328 | 2.5328 | 2.5328 | 0.0 | 97.00 Neigh | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.09 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.71 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Other | | 0.057 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 64063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64063 -10.024844 -10.024844 1.0426089 -0.91880144 1.2977794 2.7488487 -10.024844 0 64100 -10.024847 -10.024847 0.18170359 0.44693294 0.086089877 0.012087943 -10.024847 0 64200 -10.024848 -10.024848 0.0014276728 0.0053871371 0.005027677 -0.0061317957 -10.024848 0 64300 -10.024848 -10.024848 8.1075743e-05 0.0012956221 -0.00066962203 -0.00038277288 -10.024848 0 64354 -10.024848 -10.024848 -8.8739396e-05 0.00014331014 -0.00064595126 0.00023642294 -10.024848 0 Loop time of 2.09613 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0248435515 -10.0248476073 -10.0248476073 Force two-norm initial, final = 0.00847736 2.64933e-06 Force max component initial, final = 0.00719836 1.69158e-06 Final line search alpha, max atom move = 1 1.69158e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0325 | 2.0325 | 2.0325 | 0.0 | 96.96 Neigh | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.11 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.72 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Other | | 0.04591 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 64354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64354 -10.024318 -10.024318 1.0227781 -0.87916713 1.2501005 2.6974008 -10.024318 0 64400 -10.024322 -10.024322 0.098705037 -0.14765098 0.078252829 0.36551326 -10.024322 0 64500 -10.024322 -10.024322 -0.035214092 -0.079533385 -0.084993881 0.058884989 -10.024322 0 64600 -10.024322 -10.024322 -0.001367219 -0.0070057597 0.011777968 -0.0088738655 -10.024322 0 64700 -10.024322 -10.024322 -0.010616907 -4.3687119e-05 -0.015797417 -0.016009617 -10.024322 0 64800 -10.024322 -10.024322 7.8813951e-05 9.6501679e-05 8.614747e-05 5.3792703e-05 -10.024322 0 64900 -10.024322 -10.024322 -1.1435722e-06 -1.1430252e-05 1.0548806e-05 -2.5492708e-06 -10.024322 0 65000 -10.024322 -10.024322 -4.5721356e-07 -3.5679271e-07 -5.2625794e-07 -4.8859003e-07 -10.024322 0 65100 -10.024322 -10.024322 2.3203674e-09 1.7742698e-08 9.2026067e-09 -1.9984203e-08 -10.024322 0 65150 -10.024322 -10.024322 -6.1569314e-11 9.5380587e-09 -6.2261251e-09 -3.4966416e-09 -10.024322 0 Loop time of 5.50573 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0243180726 -10.0243222368 -10.0243222368 Force two-norm initial, final = 0.00827757 3.12638e-11 Force max component initial, final = 0.00706388 2.49795e-11 Final line search alpha, max atom move = 1 2.49795e-11 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3411 | 5.3411 | 5.3411 | 0.0 | 97.01 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.04 Comm | 0.039623 | 0.039623 | 0.039623 | 0.0 | 0.72 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.02 Other | | 0.1219 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 65150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65150 -10.023806 -10.023806 0.99938358 -0.83948001 1.2021059 2.6355248 -10.023806 0 65200 -10.023809 -10.023809 0.033930239 0.15522956 -0.096197564 0.042758722 -10.023809 0 65300 -10.023809 -10.023809 0.0017757276 0.0061957237 -0.0023256621 0.0014571211 -10.023809 0 65400 -10.023809 -10.023809 0.0012341677 0.0018884883 0.0003184085 0.0014956062 -10.023809 0 65500 -10.023809 -10.023809 6.4922518e-05 0.00010745122 7.4780675e-06 7.9838262e-05 -10.023809 0 65503 -10.023809 -10.023809 5.7298094e-06 -1.4241447e-05 3.4518055e-05 -3.0871799e-06 -10.023809 0 Loop time of 2.44004 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0238056549 -10.0238093707 -10.0238093707 Force two-norm initial, final = 0.00805389 1.41478e-07 Force max component initial, final = 0.00690212 9.04008e-08 Final line search alpha, max atom move = 0.5 4.52004e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3663 | 2.3663 | 2.3663 | 0.0 | 96.98 Neigh | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.07 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05397 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 65503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65503 -10.023306 -10.023306 0.97411907 -0.8009313 1.154039 2.5692495 -10.023306 0 65600 -10.02331 -10.02331 -0.07620078 -0.09806575 -0.16219178 0.031655188 -10.02331 0 65700 -10.02331 -10.02331 -0.0049477956 -0.011029302 -0.014289397 0.010475312 -10.02331 0 65800 -10.02331 -10.02331 -0.0054523904 0.0043098316 -0.010715623 -0.0099513792 -10.02331 0 65900 -10.02331 -10.02331 0.0056451017 0.0047496053 0.0057797395 0.0064059603 -10.02331 0 66000 -10.02331 -10.02331 0.00012048094 9.1951295e-05 0.00013687268 0.00013261885 -10.02331 0 66006 -10.02331 -10.02331 -0.00011091213 -5.532875e-05 0.00014688424 -0.00042429188 -10.02331 0 Loop time of 3.51762 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 = -10.0233064175 -10.0233099415 -10.0233099415 Force two-norm initial, final = 0.00782078 1.18598e-06 Force max component initial, final = 0.00672878 1.1112e-06 Final line search alpha, max atom move = 1 1.1112e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4115 | 3.4115 | 3.4115 | 0.0 | 96.98 Neigh | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.07 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 0.73 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Other | | 0.07749 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 66006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66006 -10.022822 -10.022822 0.94630213 -0.76286052 1.1056375 2.4961295 -10.022822 0 66100 -10.022825 -10.022825 0.004269222 0.0046451567 0.0029851167 0.0051773927 -10.022825 0 66200 -10.022825 -10.022825 0.011307246 0.021974139 -0.0084853183 0.020432918 -10.022825 0 66300 -10.022825 -10.022825 0.00075522873 0.00064032875 -9.5522955e-05 0.0017208804 -10.022825 0 66400 -10.022825 -10.022825 -0.0005003865 -0.0023161722 0.0016228383 -0.00080782551 -10.022825 0 66500 -10.022825 -10.022825 -6.4396082e-07 1.0109125e-06 -1.6781507e-06 -1.2646443e-06 -10.022825 0 66556 -10.022825 -10.022825 -8.2779777e-09 -9.6181335e-09 -2.0756098e-08 5.5402984e-09 -10.022825 0 Loop time of 3.89512 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.022821819 -10.0228251404 -10.0228251404 Force two-norm initial, final = 0.00757188 1.45247e-10 Force max component initial, final = 0.0065375 5.43627e-11 Final line search alpha, max atom move = 1 5.43627e-11 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7775 | 3.7775 | 3.7775 | 0.0 | 96.98 Neigh | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 0.06 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 0.72 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.02 Other | | 0.0864 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66556 -10.022353 -10.022353 1.045971 -0.54537223 1.0860318 2.5972534 -10.022353 0 66600 -10.022356 -10.022356 0.012617026 -0.064438634 0.049061029 0.053228684 -10.022356 0 66700 -10.022356 -10.022356 0.0011087073 -0.00012480709 0.002880621 0.00057030799 -10.022356 0 66800 -10.022356 -10.022356 8.5091962e-05 0.00010690759 3.6779445e-05 0.00011158885 -10.022356 0 66900 -10.022356 -10.022356 -1.0561026e-05 4.8976836e-05 -3.2908803e-05 -4.7751112e-05 -10.022356 0 66911 -10.022356 -10.022356 -2.7054394e-07 -6.0550773e-07 4.3383825e-07 -6.3996232e-07 -10.022356 0 Loop time of 2.47584 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 = -10.0223531465 -10.0223564173 -10.0223564173 Force two-norm initial, final = 0.0076491 4.57764e-08 Force max component initial, final = 0.00680257 1.02043e-08 Final line search alpha, max atom move = 0.5 5.10217e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4003 | 2.4003 | 2.4003 | 0.0 | 96.95 Neigh | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.07 Comm | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.73 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.02 Other | | 0.05525 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66911 -10.021902 -10.021902 0.88343802 -0.68836388 1.006918 2.3317599 -10.021902 0 67000 -10.021905 -10.021905 0.0090850674 0.016468273 0.033006283 -0.022219354 -10.021905 0 67100 -10.021905 -10.021905 -9.0033864e-05 -3.0511542e-05 -0.00038397971 0.00014438966 -10.021905 0 67163 -10.021905 -10.021905 -2.0070193e-05 -8.2685115e-06 -2.2050123e-05 -2.9891945e-05 -10.021905 0 Loop time of 1.77799 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0219023686 -10.0219052596 -10.0219052596 Force two-norm initial, final = 0.00703106 1.09811e-07 Force max component initial, final = 0.00610742 7.82935e-08 Final line search alpha, max atom move = 1 7.82935e-08 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7235 | 1.7235 | 1.7235 | 0.0 | 96.94 Neigh | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.10 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 0.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Other | | 0.03945 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67163 -10.021469 -10.021469 0.8496451 -0.65158416 0.95761737 2.2429021 -10.021469 0 67200 -10.021472 -10.021472 -0.023689842 -0.21474884 -0.11512224 0.25880155 -10.021472 0 67300 -10.021472 -10.021472 -0.0058300368 -0.013935879 -0.007567251 0.0040130199 -10.021472 0 67400 -10.021472 -10.021472 -0.00033152585 -0.00044044462 -0.00030680108 -0.00024733185 -10.021472 0 67404 -10.021472 -10.021472 -5.8786504e-05 -0.00015938291 -8.5483641e-05 6.8507043e-05 -10.021472 0 Loop time of 1.61178 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 = -10.0214689927 -10.0214716638 -10.0214716638 Force two-norm initial, final = 0.00674534 5.28033e-07 Force max component initial, final = 0.00587486 4.17491e-07 Final line search alpha, max atom move = 1 4.17491e-07 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5621 | 1.5621 | 1.5621 | 0.0 | 96.92 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.11 Comm | 0.011773 | 0.011773 | 0.011773 | 0.0 | 0.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Other | | 0.0357 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 67404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67404 -10.021054 -10.021054 0.81415922 -0.61536253 0.90813447 2.1497057 -10.021054 0 67500 -10.021056 -10.021056 -0.030560114 -0.046680112 -0.046249246 0.0012490171 -10.021056 0 67600 -10.021056 -10.021056 0.0029973566 0.015640787 0.0028730967 -0.0095218144 -10.021056 0 67700 -10.021056 -10.021056 0.0089530347 0.0064496227 -0.0013294143 0.021738896 -10.021056 0 67800 -10.021056 -10.021056 -0.0020186313 -0.0016818232 -0.0016821812 -0.0026918895 -10.021056 0 67900 -10.021056 -10.021056 -5.2214748e-05 -4.3561802e-05 -4.402452e-05 -6.9057922e-05 -10.021056 0 67922 -10.021056 -10.021056 8.3749438e-06 6.3624614e-06 6.5136762e-06 1.2248694e-05 -10.021056 0 Loop time of 3.51502 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0210539792 -10.0210564299 -10.0210564299 Force two-norm initial, final = 0.00644957 8.15735e-08 Force max component initial, final = 0.00563092 3.20839e-08 Final line search alpha, max atom move = 0.5 1.6042e-08 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4114 | 3.4114 | 3.4114 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 0.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.02 Other | | 0.07752 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 67922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67922 -10.020658 -10.020658 0.77725996 -0.57922219 0.85871018 2.0522919 -10.020658 0 68000 -10.02066 -10.02066 0.0063270902 0.020595896 0.011703732 -0.013318357 -10.02066 0 68100 -10.02066 -10.02066 2.2022121e-05 -0.0001129825 2.8772769e-05 0.00015027609 -10.02066 0 68162 -10.02066 -10.02066 0.00015992554 3.5328875e-05 0.0001761057 0.00026834205 -10.02066 0 Loop time of 1.63093 on 1 procs for 240 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0206580477 -10.0206602784 -10.0206602784 Force two-norm initial, final = 0.00614395 8.48604e-07 Force max component initial, final = 0.0053759 7.02909e-07 Final line search alpha, max atom move = 1 7.02909e-07 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 0.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Other | | 0.03605 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48532 ave 48532 max 48532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48532 Ave neighs/atom = 418.379 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 : 68162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68162 -10.020282 -10.020282 0.80375325 -0.40456457 0.82398648 1.9918378 -10.020282 0 68200 -10.020284 -10.020284 -0.0098906666 -0.05445935 -0.0052306112 0.030017962 -10.020284 0 68300 -10.020284 -10.020284 0.00033179746 0.00038162447 0.00024324942 0.0003705185 -10.020284 0 68400 -10.020284 -10.020284 -1.7376232e-05 5.2252443e-05 -2.4138053e-05 -8.0243087e-05 -10.020284 0 68500 -10.020284 -10.020284 -7.9236921e-08 -2.520411e-07 -9.2174787e-08 1.0650512e-07 -10.020284 0 68525 -10.020284 -10.020284 -1.1187188e-08 -9.8028437e-09 -1.4123624e-08 -9.6350978e-09 -10.020284 0 Loop time of 2.51133 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0202820122 -10.0202840669 -10.0202840669 Force two-norm initial, final = 0.00586188 1.23953e-10 Force max component initial, final = 0.00521769 3.69982e-11 Final line search alpha, max atom move = 0.5 1.84991e-11 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4373 | 2.4373 | 2.4373 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 0.72 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.01 Other | | 0.05553 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 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 : 68525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68525 -10.019927 -10.019927 0.69875039 -0.50931096 0.75929077 1.8462714 -10.019927 0 68600 -10.019929 -10.019929 -0.022885706 -0.026953232 -0.0033890924 -0.038314795 -10.019929 0 68700 -10.019929 -10.019929 0.00040781873 -0.0040483439 0.0017284274 0.0035433728 -10.019929 0 68800 -10.019929 -10.019929 -0.0021223761 -0.0011219104 -0.0042001224 -0.0010450957 -10.019929 0 68880 -10.019929 -10.019929 9.92837e-07 2.5314191e-06 -2.0213092e-06 2.4684011e-06 -10.019929 0 Loop time of 2.56238 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0199268713 -10.0199286733 -10.0199286733 Force two-norm initial, final = 0.00550703 5.92309e-07 Force max component initial, final = 0.00483651 1.08103e-07 Final line search alpha, max atom move = 0.5 5.40514e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.487 | 2.487 | 2.487 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.71 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.05658 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48548 ave 48548 max 48548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48548 Ave neighs/atom = 418.517 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 : 68880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68880 -10.019593 -10.019593 0.65807138 -0.47442768 0.70971339 1.7389284 -10.019593 0 68900 -10.019594 -10.019594 -0.056039207 0.3244075 -0.2465548 -0.24597032 -10.019594 0 69000 -10.019594 -10.019594 0.0088405324 0.0023586581 0.0096747649 0.014488174 -10.019594 0 69100 -10.019594 -10.019594 -0.00028164412 -0.00026250054 -0.00089219858 0.00030976677 -10.019594 0 69196 -10.019594 -10.019594 -6.8314143e-06 -3.9822044e-06 -1.0740835e-05 -5.7712036e-06 -10.019594 0 Loop time of 2.26837 on 1 procs for 316 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 = -10.0195925032 -10.0195941006 -10.0195941006 Force two-norm initial, final = 0.00517837 3.49732e-08 Force max component initial, final = 0.00455542 2.8138e-08 Final line search alpha, max atom move = 1 2.8138e-08 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2013 | 2.2013 | 2.2013 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 0.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Other | | 0.05044 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 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 : 69196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69196 -10.019279 -10.019279 0.6163841 -0.43988037 0.66015758 1.6288751 -10.019279 0 69200 -10.01928 -10.01928 -1.5264937 -1.7129336 -2.634193 -0.23235446 -10.01928 0 69300 -10.019281 -10.019281 0.013326207 0.024070702 0.020041425 -0.0041335053 -10.019281 0 69400 -10.019281 -10.019281 -0.0007994426 -0.00045667806 0.00026614639 -0.0022077961 -10.019281 0 69500 -10.019281 -10.019281 -0.00017467878 -0.00020588088 -0.00028548757 -3.2667884e-05 -10.019281 0 69551 -10.019281 -10.019281 -4.6484021e-08 1.1529274e-07 -2.7535803e-07 2.0613226e-08 -10.019281 0 Loop time of 2.53728 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0192794116 -10.0192808119 -10.0192808119 Force two-norm initial, final = 0.00484342 9.03829e-08 Force max component initial, final = 0.00426721 1.75939e-08 Final line search alpha, max atom move = 0.5 8.79695e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4626 | 2.4626 | 2.4626 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 0.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.02 Other | | 0.05591 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 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 : 69551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69551 -10.018988 -10.018988 0.57382025 -0.40563091 0.61066958 1.5164221 -10.018988 0 69600 -10.018989 -10.018989 -0.044374499 -0.032899621 -0.05310218 -0.047121696 -10.018989 0 69700 -10.018989 -10.018989 0.0083277488 0.0091348201 0.0081352602 0.0077131663 -10.018989 0 69800 -10.018989 -10.018989 -0.0027462325 -0.0025799303 -0.0023054974 -0.0033532697 -10.018989 0 69900 -10.018989 -10.018989 0.0016764956 0.00096278281 0.0017350332 0.0023316707 -10.018989 0 70000 -10.018989 -10.018989 9.9013451e-06 -0.00045288234 0.00059261589 -0.00011002952 -10.018989 0 70100 -10.018989 -10.018989 6.6121438e-05 -0.00013594708 0.0002584454 7.5866e-05 -10.018989 0 70200 -10.018989 -10.018989 2.7796314e-05 -0.00010069354 2.0399667e-05 0.00016368282 -10.018989 0 70266 -10.018989 -10.018989 -2.9415518e-07 -0.0001302005 -8.8671472e-05 0.00021798951 -10.018989 0 Loop time of 4.98372 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.018988006 -10.018989219 -10.018989219 Force two-norm initial, final = 0.00450296 7.50137e-07 Force max component initial, final = 0.0039727 5.71084e-07 Final line search alpha, max atom move = 0.5 2.85542e-07 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8362 | 4.8362 | 4.8362 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036176 | 0.036176 | 0.036176 | 0.0 | 0.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.1104 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 70266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70266 -10.018719 -10.018719 0.43291766 -0.55326333 0.5611447 1.2908716 -10.018719 0 70300 -10.01872 -10.01872 -0.051063534 -0.072951307 -0.10298853 0.022749232 -10.01872 0 70400 -10.01872 -10.01872 0.010457357 0.0026361208 0.025526943 0.0032090075 -10.01872 0 70500 -10.01872 -10.01872 0.00046066408 0.0012492977 -0.00030203709 0.00043473158 -10.01872 0 70522 -10.01872 -10.01872 8.4749875e-05 0.00015300875 0.00011857695 -1.7336076e-05 -10.01872 0 Loop time of 1.76223 on 1 procs for 256 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0187190903 -10.0187200699 -10.0187200699 Force two-norm initial, final = 0.00404655 5.68046e-07 Force max component initial, final = 0.00338188 4.00869e-07 Final line search alpha, max atom move = 1 4.00869e-07 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7099 | 1.7099 | 1.7099 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 0.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Other | | 0.03921 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 70522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70522 -10.018473 -10.018473 0.48584122 -0.33903153 0.51211279 1.2844424 -10.018473 0 70600 -10.018474 -10.018474 0.032921139 0.03837444 -0.0091579312 0.069546907 -10.018474 0 70700 -10.018474 -10.018474 -0.00087786184 0.00030413698 -0.0031146556 0.00017693308 -10.018474 0 70800 -10.018474 -10.018474 -5.3052855e-05 8.9277712e-05 -8.9894358e-05 -0.00015854192 -10.018474 0 70877 -10.018474 -10.018474 1.4979653e-08 -6.8569298e-07 -9.4257423e-08 8.2488936e-07 -10.018474 0 Loop time of 2.51232 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 = -10.0184729519 -10.0184738214 -10.0184738214 Force two-norm initial, final = 0.00380661 7.99197e-08 Force max component initial, final = 0.00336509 1.36401e-08 Final line search alpha, max atom move = 0.5 6.82006e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4383 | 2.4383 | 2.4383 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.72 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Other | | 0.05562 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 70877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70877 -10.01825 -10.01825 0.44105998 -0.30573803 0.462697 1.166221 -10.01825 0 70900 -10.01825 -10.01825 -0.11270288 -0.044885628 -0.2843261 -0.0088968947 -10.01825 0 71000 -10.01825 -10.01825 0.037558474 0.099145114 0.010601909 0.0029283978 -10.01825 0 71100 -10.01825 -10.01825 0.0056833094 0.0067868731 0.013489175 -0.0032261198 -10.01825 0 71200 -10.01825 -10.01825 0.00043631773 0.00014392034 0.001244448 -7.9415168e-05 -10.01825 0 71300 -10.01825 -10.01825 0.00029547952 0.00030348784 0.00020823773 0.00037471297 -10.01825 0 71400 -10.01825 -10.01825 1.2011745e-05 3.1939173e-05 4.6246903e-05 -4.2150841e-05 -10.01825 0 71500 -10.01825 -10.01825 -8.1113329e-06 -7.6523432e-06 -3.8782695e-06 -1.2803386e-05 -10.01825 0 71600 -10.01825 -10.01825 1.1402817e-06 3.4109259e-06 2.2564197e-06 -2.2465006e-06 -10.01825 0 71700 -10.01825 -10.01825 -1.2439994e-08 -1.2801654e-08 -1.0146686e-08 -1.4371642e-08 -10.01825 0 71800 -10.01825 -10.01825 -1.8749195e-08 -1.0080388e-08 -2.3041497e-08 -2.31257e-08 -10.01825 0 71900 -10.01825 -10.01825 -1.5609289e-08 -1.2238076e-08 -3.1230691e-09 -3.1466722e-08 -10.01825 0 71925 -10.01825 -10.01825 1.1048427e-08 -2.4195979e-09 1.297102e-08 2.259386e-08 -10.01825 0 Loop time of 7.22648 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 = -10.0182495324 -10.0182502494 -10.0182502494 Force two-norm initial, final = 0.00345287 6.92397e-11 Force max component initial, final = 0.00305541 5.91941e-11 Final line search alpha, max atom move = 1 5.91941e-11 Iterations, force evaluations = 1048 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0131 | 7.0131 | 7.0131 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0521 | 0.0521 | 0.0521 | 0.0 | 0.72 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.02 Other | | 0.1598 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 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 : 71925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71925 -10.018049 -10.018049 0.39582384 -0.27251399 0.41348122 1.0465043 -10.018049 0 72000 -10.01805 -10.01805 0.00010303628 0.0004860453 -0.0010911314 0.00091419495 -10.01805 0 72100 -10.01805 -10.01805 0.00059931506 0.00039020532 0.00069421519 0.00071352467 -10.01805 0 72200 -10.01805 -10.01805 3.2905157e-06 5.51536e-06 5.5682179e-06 -1.2120309e-06 -10.01805 0 72280 -10.01805 -10.01805 -9.071946e-10 -4.9079377e-10 1.6703598e-09 -3.9011499e-09 -10.01805 0 Loop time of 2.42328 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 = -10.018049023 -10.0180496001 -10.0180496001 Force two-norm initial, final = 0.00309573 7.52392e-10 Force max component initial, final = 0.00274181 1.3775e-10 Final line search alpha, max atom move = 0.5 6.88752e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3517 | 2.3517 | 2.3517 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.72 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Other | | 0.0536 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 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 : 72280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72280 -10.017872 -10.017872 0.28517326 -0.42010099 0.36065933 0.91496143 -10.017872 0 72300 -10.017872 -10.017872 -0.035598233 -0.044138097 -0.035990213 -0.026666388 -10.017872 0 72400 -10.017872 -10.017872 -0.011720802 0.028990487 -0.039544859 -0.024608032 -10.017872 0 72500 -10.017872 -10.017872 0.0016526415 0.0038364946 6.8693811e-06 0.0011145605 -10.017872 0 72600 -10.017872 -10.017872 0.00016006714 7.0387428e-05 0.00024751888 0.0001622951 -10.017872 0 72638 -10.017872 -10.017872 -3.6130989e-08 1.4039022e-06 1.3015228e-06 -2.813818e-06 -10.017872 0 Loop time of 2.47693 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0178718344 -10.0178722782 -10.0178722782 Force two-norm initial, final = 0.00285365 2.52679e-08 Force max component initial, final = 0.0023972 7.37218e-09 Final line search alpha, max atom move = 1 7.37218e-09 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4032 | 2.4032 | 2.4032 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 0.74 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Other | | 0.05492 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 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 : 72638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72638 -10.017719 -10.017719 0.30344148 -0.20829239 0.31527759 0.80333926 -10.017719 0 72700 -10.017719 -10.017719 0.0015230374 0.0060688186 0.0040771372 -0.0055768437 -10.017719 0 72800 -10.017719 -10.017719 -8.7691979e-05 -0.00013193407 -0.00015548062 2.4338752e-05 -10.017719 0 72900 -10.017719 -10.017719 1.9232905e-05 1.9138126e-05 2.6285528e-05 1.2275061e-05 -10.017719 0 73000 -10.017719 -10.017719 -1.6870975e-07 6.7548364e-07 -1.4599462e-06 2.7833331e-07 -10.017719 0 73100 -10.017719 -10.017719 1.8651977e-08 2.3891244e-09 3.3172643e-08 2.0394163e-08 -10.017719 0 73200 -10.017719 -10.017719 -1.9506177e-10 -1.3602279e-10 -4.1057718e-10 -3.8585341e-11 -10.017719 0 73209 -10.017719 -10.017719 1.2119951e-10 2.4602846e-11 9.0743123e-11 2.4825256e-10 -10.017719 0 Loop time of 3.96156 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 = -10.0177185187 -10.0177188588 -10.0177188588 Force two-norm initial, final = 0.00237392 7.66117e-13 Force max component initial, final = 0.00210477 6.50428e-13 Final line search alpha, max atom move = 1 6.50428e-13 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8449 | 3.8449 | 3.8449 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 0.72 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.02 Other | | 0.08722 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 73209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73209 -10.017589 -10.017589 0.25700623 -0.17563098 0.26630468 0.68034501 -10.017589 0 73300 -10.017589 -10.017589 0.0041904431 0.0023298303 0.0066488887 0.0035926103 -10.017589 0 73400 -10.017589 -10.017589 0.00037559821 0.00051113048 0.00023569654 0.0003799676 -10.017589 0 73500 -10.017589 -10.017589 2.8770685e-05 3.8996757e-05 -2.4960424e-05 7.2275721e-05 -10.017589 0 73600 -10.017589 -10.017589 -1.3318041e-05 -1.8601125e-05 -1.4832503e-05 -6.5204952e-06 -10.017589 0 73700 -10.017589 -10.017589 1.0879531e-07 1.3333906e-07 6.9641902e-07 -5.0337216e-07 -10.017589 0 73781 -10.017589 -10.017589 -1.4554198e-07 -1.4981461e-07 -6.2667507e-08 -2.2414381e-07 -10.017589 0 Loop time of 3.90115 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 = -10.017588676 -10.01758892 -10.01758892 Force two-norm initial, final = 0.00200937 7.29198e-10 Force max component initial, final = 0.00178254 5.87269e-10 Final line search alpha, max atom move = 1 5.87269e-10 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7853 | 3.7853 | 3.7853 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028456 | 0.028456 | 0.028456 | 0.0 | 0.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.02 Other | | 0.08667 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48551 ave 48551 max 48551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48551 Ave neighs/atom = 418.543 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 : 73781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73781 -10.017482 -10.017482 0.21030177 -0.14310811 0.21740929 0.55660412 -10.017482 0 73800 -10.017483 -10.017483 -0.0055360829 -0.071288866 0.01520558 0.039475038 -10.017483 0 73848 -10.017483 -10.017483 -0.00028077962 -0.00034819945 -0.00011964926 -0.00037449016 -10.017483 0 Loop time of 0.457608 on 1 procs for 67 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017482425 -10.0174825883 -10.0174825883 Force two-norm initial, final = 0.00164315 1.84857e-06 Force max component initial, final = 0.00145835 9.81194e-07 Final line search alpha, max atom move = 1 9.81194e-07 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44411 | 0.44411 | 0.44411 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033376 | 0.0033376 | 0.0033376 | 0.0 | 0.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Other | | 0.01006 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 73848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73848 -10.0174 -10.0174 0.22772207 0.0092567575 0.20145022 0.47245924 -10.0174 0 73900 -10.0174 -10.0174 -0.0064687543 -0.01242892 -0.0071779441 0.00020060078 -10.0174 0 74000 -10.0174 -10.0174 -6.8094363e-05 -6.5957841e-05 -0.00012774144 -1.0583813e-05 -10.0174 0 74028 -10.0174 -10.0174 4.8535051e-05 9.6111418e-05 2.5515544e-07 4.9238579e-05 -10.0174 0 Loop time of 1.24606 on 1 procs for 180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0174001028 -10.0174002117 -10.0174002117 Force two-norm initial, final = 0.00137124 2.89386e-07 Force max component initial, final = 0.00123789 2.51823e-07 Final line search alpha, max atom move = 1 2.51823e-07 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090079 | 0.0090079 | 0.0090079 | 0.0 | 0.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Other | | 0.02747 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 74028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74028 -10.017342 -10.017342 0.11587287 -0.079004855 0.11948114 0.30714231 -10.017342 0 74100 -10.017342 -10.017342 -0.0064977648 -0.0098787903 0.0045000184 -0.014114523 -10.017342 0 74200 -10.017342 -10.017342 -2.2978938e-05 8.1292174e-05 -0.00049587787 0.00034564888 -10.017342 0 74300 -10.017342 -10.017342 6.9526929e-05 4.4801027e-05 0.00015325704 1.0522721e-05 -10.017342 0 74327 -10.017342 -10.017342 -1.681651e-05 -4.5967002e-05 2.2222506e-07 -4.7047527e-06 -10.017342 0 Loop time of 2.05077 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0173419634 -10.0173420133 -10.0173420133 Force two-norm initial, final = 0.000906358 1.43518e-07 Force max component initial, final = 0.00080475 1.2044e-07 Final line search alpha, max atom move = 1 1.2044e-07 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9906 | 1.9906 | 1.9906 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Other | | 0.045 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 74327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74327 -10.017308 -10.017308 0.068647908 -0.046915534 0.070786139 0.18207312 -10.017308 0 74400 -10.017308 -10.017308 0.0041845096 0.00083816927 0.0022606104 0.0094547489 -10.017308 0 74500 -10.017308 -10.017308 5.0575525e-05 0.00034259521 -9.5287016e-05 -9.5581621e-05 -10.017308 0 74600 -10.017308 -10.017308 -0.00018628302 -9.0485694e-05 -0.00032071308 -0.00014765029 -10.017308 0 74682 -10.017308 -10.017308 -3.7785122e-10 -1.2903473e-07 -4.1872568e-08 1.6977374e-07 -10.017308 0 Loop time of 2.40891 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173076299 -10.0173076475 -10.0173076475 Force two-norm initial, final = 0.000537351 1.00094e-08 Force max component initial, final = 0.000477056 2.22345e-09 Final line search alpha, max atom move = 0.5 1.11173e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Other | | 0.05341 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 74682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74682 -10.017297 -10.017297 0.021458383 -0.014692593 0.022138708 0.056929033 -10.017297 0 74700 -10.017297 -10.017297 0.0093383995 0.0060320495 0.011404934 0.010578215 -10.017297 0 74800 -10.017297 -10.017297 -4.7618408e-05 -3.745072e-05 -7.7031598e-05 -2.8372906e-05 -10.017297 0 74900 -10.017297 -10.017297 3.1728725e-06 3.8928122e-06 6.5637562e-06 -9.3795097e-07 -10.017297 0 74979 -10.017297 -10.017297 1.4871711e-08 -1.5942464e-08 1.2296785e-08 4.8260811e-08 -10.017297 0 Loop time of 2.06181 on 1 procs for 297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0172971446 -10.0172971464 -10.0172971464 Force two-norm initial, final = 0.000168121 2.54931e-10 Force max component initial, final = 0.000149162 1.2645e-10 Final line search alpha, max atom move = 1 1.2645e-10 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0008 | 2.0008 | 2.0008 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.73 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.02 Other | | 0.04567 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 74979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74979 -10.017311 -10.017311 -0.025742487 0.017451741 -0.026469251 -0.06820995 -10.017311 0 75000 -10.017311 -10.017311 -0.00031498494 -0.0013196837 -0.00063163141 0.0010063603 -10.017311 0 75100 -10.017311 -10.017311 0.00050439911 0.00057700691 0.00075922245 0.00017696795 -10.017311 0 75200 -10.017311 -10.017311 -3.4560618e-05 -3.4256768e-05 -2.6065975e-05 -4.3359111e-05 -10.017311 0 75300 -10.017311 -10.017311 5.3588229e-07 -1.3272118e-07 1.8330822e-07 1.5570598e-06 -10.017311 0 75342 -10.017311 -10.017311 1.469258e-09 -2.6491845e-08 -4.7992914e-09 3.569891e-08 -10.017311 0 Loop time of 2.46813 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173105178 -10.0173105202 -10.0173105202 Force two-norm initial, final = 0.000201028 1.52522e-09 Force max component initial, final = 0.00017872 2.88523e-10 Final line search alpha, max atom move = 0.5 1.44262e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 0.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Other | | 0.05453 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 75342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75342 -10.017348 -10.017348 -0.072886061 0.049584485 -0.075046913 -0.19319575 -10.017348 0 75400 -10.017348 -10.017348 -0.0022233351 -0.0024838438 -0.0043528105 0.00016664914 -10.017348 0 75500 -10.017348 -10.017348 -0.00030512478 -0.00050771113 -1.7707454e-05 -0.00038995576 -10.017348 0 75600 -10.017348 -10.017348 0.00021635896 0.00031858249 0.00019252738 0.000137967 -10.017348 0 75695 -10.017348 -10.017348 4.7842011e-07 2.3474313e-06 -1.351753e-06 4.3958205e-07 -10.017348 0 Loop time of 2.43006 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173477379 -10.0173477574 -10.0173477574 Force two-norm initial, final = 0.000569756 1.59954e-08 Force max component initial, final = 0.0005062 6.15057e-09 Final line search alpha, max atom move = 0.5 3.07529e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3583 | 2.3583 | 2.3583 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.02 Other | | 0.05368 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 75695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75695 -10.017409 -10.017409 -0.11991981 0.08172961 -0.12360428 -0.31788478 -10.017409 0 75700 -10.017409 -10.017409 0.0038336707 0.024557767 0.015578975 -0.02863573 -10.017409 0 75800 -10.017409 -10.017409 0.0026106054 0.0027596927 0.0046588988 0.00041322467 -10.017409 0 75847 -10.017409 -10.017409 0.00027484506 -0.0013736897 -0.00042338852 0.0026216134 -10.017409 0 Loop time of 1.07812 on 1 procs for 152 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0174087715 -10.0174088245 -10.0174088245 Force two-norm initial, final = 0.000937752 7.89865e-06 Force max component initial, final = 0.0008329 6.86898e-06 Final line search alpha, max atom move = 1 6.86898e-06 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078197 | 0.0078197 | 0.0078197 | 0.0 | 0.73 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Other | | 0.02384 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 75847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75847 -10.017494 -10.017494 -0.23168153 -0.0085878865 -0.20592741 -0.4805293 -10.017494 0 75900 -10.017494 -10.017494 -0.001649648 0.020371994 -0.0438328 0.018511862 -10.017494 0 76000 -10.017494 -10.017494 -3.9771149e-05 -6.3925691e-05 -3.7865303e-05 -1.7522451e-05 -10.017494 0 76100 -10.017494 -10.017494 -5.956644e-09 1.1421059e-08 8.6386502e-09 -3.7929641e-08 -10.017494 0 76143 -10.017494 -10.017494 3.8387825e-10 1.1166681e-10 1.773186e-09 -7.3321809e-10 -10.017494 0 Loop time of 2.06705 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017494047 -10.0174941607 -10.0174941607 Force two-norm initial, final = 0.00139562 6.19716e-12 Force max component initial, final = 0.00125904 4.64593e-12 Final line search alpha, max atom move = 1 4.64593e-12 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0061 | 2.0061 | 2.0061 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Other | | 0.04575 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 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 : 76143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76143 -10.017603 -10.017603 -0.21396192 0.14542453 -0.221047 -0.56626328 -10.017603 0 76200 -10.017603 -10.017603 -0.011847617 -0.02015614 -0.0046576652 -0.010729045 -10.017603 0 76300 -10.017603 -10.017603 0.00031423013 0.0020183784 0.00039959925 -0.0014752873 -10.017603 0 76400 -10.017603 -10.017603 8.5748144e-05 0.00013380501 -2.1275224e-05 0.00014471465 -10.017603 0 76500 -10.017603 -10.017603 4.5993649e-06 -2.1965827e-05 -2.5076372e-05 6.0840294e-05 -10.017603 0 76600 -10.017603 -10.017603 2.9657553e-06 2.3735971e-06 1.2430841e-06 5.2805847e-06 -10.017603 0 76672 -10.017603 -10.017603 -9.1159653e-10 -1.6611163e-09 -2.1016776e-09 1.0280043e-09 -10.017603 0 Loop time of 3.67145 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0176031837 -10.0176033525 -10.0176033525 Force two-norm initial, final = 0.0016712 1.06549e-11 Force max component initial, final = 0.00148367 5.50657e-12 Final line search alpha, max atom move = 1 5.50657e-12 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5631 | 3.5631 | 3.5631 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.72 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.02 Other | | 0.08118 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 76672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76672 -10.017736 -10.017736 -0.26035665 0.17772738 -0.26959729 -0.68920003 -10.017736 0 76700 -10.017736 -10.017736 0.0005162846 -0.0011507596 -0.0025475299 0.0052471434 -10.017736 0 76800 -10.017736 -10.017736 0.0002834377 0.00097977594 0.00030586751 -0.00043533035 -10.017736 0 76900 -10.017736 -10.017736 0.00013951882 0.00026539732 0.00017981287 -2.6653741e-05 -10.017736 0 77000 -10.017736 -10.017736 0.00010169761 0.00016922799 0.00010533288 3.0531962e-05 -10.017736 0 77042 -10.017736 -10.017736 1.0949828e-07 -1.0543504e-06 -1.2492725e-05 1.3875571e-05 -10.017736 0 Loop time of 2.58558 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0177358941 -10.0177361444 -10.0177361444 Force two-norm initial, final = 0.00203501 6.81655e-08 Force max component initial, final = 0.00180576 3.63551e-08 Final line search alpha, max atom move = 0.5 1.81776e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5096 | 2.5096 | 2.5096 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 0.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.02 Other | | 0.05694 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 77042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77042 -10.017892 -10.017892 -0.30642284 0.21012585 -0.31816893 -0.81122543 -10.017892 0 77100 -10.017892 -10.017892 -0.00062962277 0.0012008493 -0.0018104793 -0.0012792383 -10.017892 0 77149 -10.017892 -10.017892 0.00020238286 -0.00011220531 0.0002333819 0.00048597198 -10.017892 0 Loop time of 0.779239 on 1 procs for 107 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.017892061 -10.0178924082 -10.0178924082 Force two-norm initial, final = 0.00239667 1.54062e-06 Force max component initial, final = 0.00212546 1.27328e-06 Final line search alpha, max atom move = 1 1.27328e-06 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75611 | 0.75611 | 0.75611 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056643 | 0.0056643 | 0.0056643 | 0.0 | 0.73 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Other | | 0.0173 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 77149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77149 -10.018072 -10.018072 -0.28758809 0.42139845 -0.36285388 -0.92130884 -10.018072 0 77200 -10.018073 -10.018073 0.019695302 0.043904811 -0.00043116363 0.015612259 -10.018073 0 77300 -10.018073 -10.018073 -6.8287862e-06 0.00014182622 -0.00013066923 -3.1643353e-05 -10.018073 0 77400 -10.018073 -10.018073 -1.1876853e-06 9.6912228e-06 -1.9492537e-05 6.238258e-06 -10.018073 0 77500 -10.018073 -10.018073 2.0579817e-08 2.3781812e-08 -1.6353637e-08 5.4311275e-08 -10.018073 0 77503 -10.018073 -10.018073 1.1254855e-08 9.6439994e-09 3.1927285e-08 -7.8067184e-09 -10.018073 0 Loop time of 2.38733 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0180721684 -10.0180726202 -10.0180726202 Force two-norm initial, final = 0.00287137 1.13856e-10 Force max component initial, final = 0.00241385 8.36497e-11 Final line search alpha, max atom move = 0.5 4.18249e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3165 | 2.3165 | 2.3165 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 0.73 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Other | | 0.05289 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 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 : 77503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77503 -10.018276 -10.018276 -0.39789438 0.27369476 -0.41533775 -1.0520401 -10.018276 0 77600 -10.018276 -10.018276 0.0057783278 0.0071560692 0.0055788416 0.0046000727 -10.018276 0 77700 -10.018276 -10.018276 0.00018781263 -0.00021999704 0.00015161372 0.0006318212 -10.018276 0 77800 -10.018276 -10.018276 -6.8077134e-05 -0.00016000359 -6.4807915e-05 2.0580107e-05 -10.018276 0 77872 -10.018276 -10.018276 1.1775009e-07 5.4132679e-08 2.1516328e-07 8.3954313e-08 -10.018276 0 Loop time of 2.49856 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0182755051 -10.0182760906 -10.0182760906 Force two-norm initial, final = 0.00311139 3.24897e-09 Force max component initial, final = 0.00275634 6.35274e-10 Final line search alpha, max atom move = 0.5 3.17637e-10 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4248 | 2.4248 | 2.4248 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.72 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.05535 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77872 -10.018502 -10.018502 -0.44259271 0.30652909 -0.46394486 -1.1703623 -10.018502 0 77900 -10.018502 -10.018502 -0.02814842 -0.036314616 -0.033320893 -0.014809751 -10.018502 0 78000 -10.018502 -10.018502 -0.04103867 -0.02629023 -0.047248566 -0.049577213 -10.018502 0 78100 -10.018502 -10.018502 -0.0053827822 -0.0034201976 -0.0051420397 -0.0075861092 -10.018502 0 78200 -10.018502 -10.018502 -0.00245229 -0.002427687 -0.00071215577 -0.0042170272 -10.018502 0 78300 -10.018502 -10.018502 -4.5685879e-05 9.8443427e-05 -5.008924e-05 -0.00018541182 -10.018502 0 78345 -10.018502 -10.018502 0.00019515672 0.00035686453 0.00013973706 8.8868565e-05 -10.018502 0 Loop time of 3.34496 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0185017439 -10.0185024693 -10.0185024693 Force two-norm initial, final = 0.00346434 1.03419e-06 Force max component initial, final = 0.00306631 9.34952e-07 Final line search alpha, max atom move = 1 9.34952e-07 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2463 | 3.2463 | 3.2463 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 0.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.02 Other | | 0.07398 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48583 ave 48583 max 48583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48583 Ave neighs/atom = 418.819 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 : 78345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78345 -10.018751 -10.018751 -0.45413329 0.41673814 -0.51243339 -1.2667046 -10.018751 0 78400 -10.018752 -10.018752 0.003369703 0.014503091 0.00053601611 -0.0049299982 -10.018752 0 78500 -10.018752 -10.018752 0.00027896348 6.6270533e-05 0.00032854794 0.00044207197 -10.018752 0 78600 -10.018752 -10.018752 -4.5061127e-06 -8.6353157e-06 7.4608142e-06 -1.2343837e-05 -10.018752 0 78700 -10.018752 -10.018752 -8.6872578e-07 -8.4491019e-07 -8.8919865e-07 -8.720685e-07 -10.018752 0 78715 -10.018752 -10.018752 4.477312e-09 -1.1809916e-07 1.2622563e-07 5.3054588e-09 -10.018752 0 Loop time of 2.49331 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0187506653 -10.0187515305 -10.0187515305 Force two-norm initial, final = 0.00381849 1.08051e-09 Force max component initial, final = 0.00331867 3.30697e-10 Final line search alpha, max atom move = 0.5 1.65349e-10 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4196 | 2.4196 | 2.4196 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.73 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.02 Other | | 0.05495 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48599 ave 48599 max 48599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48599 Ave neighs/atom = 418.957 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 : 78715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78715 -10.019023 -10.019023 -0.46586485 0.47593503 -0.56118221 -1.3123474 -10.019023 0 78800 -10.019024 -10.019024 -0.00046092914 0.00049213345 -0.0022110526 0.00033613174 -10.019024 0 78900 -10.019024 -10.019024 -1.4766919e-06 -0.00014243328 2.1733044e-05 0.00011627016 -10.019024 0 79000 -10.019024 -10.019024 -6.4797716e-06 -2.3970276e-05 -1.393991e-06 5.9249516e-06 -10.019024 0 79070 -10.019024 -10.019024 4.8922646e-09 -1.6318777e-07 1.3036376e-07 4.7500809e-08 -10.019024 0 Loop time of 2.52542 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 = -10.0190226061 -10.0190236063 -10.0190236063 Force two-norm initial, final = 0.00402693 2.43315e-08 Force max component initial, final = 0.00343819 4.83617e-09 Final line search alpha, max atom move = 0.5 2.41809e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4512 | 2.4512 | 2.4512 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.71 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Other | | 0.05577 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48599 ave 48599 max 48599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48599 Ave neighs/atom = 418.957 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 : 79070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79070 -10.019317 -10.019317 -0.57343691 0.4050194 -0.60972401 -1.5156061 -10.019317 0 79100 -10.019318 -10.019318 -0.082871273 0.15505271 -0.12095717 -0.28270936 -10.019318 0 79200 -10.019318 -10.019318 -0.00062737102 -0.00022632653 -4.7276092e-05 -0.0016085104 -10.019318 0 79300 -10.019318 -10.019318 -2.1870344e-06 -7.2669249e-06 -4.0931961e-07 1.1151414e-06 -10.019318 0 79400 -10.019318 -10.019318 -3.2136164e-08 -1.9428059e-08 -3.9513965e-08 -3.7466468e-08 -10.019318 0 79426 -10.019318 -10.019318 6.2884361e-09 6.3584057e-09 6.2390841e-09 6.2678185e-09 -10.019318 0 Loop time of 2.47265 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0193167259 -10.0193179466 -10.0193179466 Force two-norm initial, final = 0.00449947 3.59782e-11 Force max component initial, final = 0.00397064 1.66575e-11 Final line search alpha, max atom move = 0.5 8.32876e-12 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3995 | 2.3995 | 2.3995 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017911 | 0.017911 | 0.017911 | 0.0 | 0.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.02 Other | | 0.05472 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48599 ave 48599 max 48599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48599 Ave neighs/atom = 418.957 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 : 79426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79426 -10.019633 -10.019633 -0.61527971 0.43872202 -0.65837712 -1.626184 -10.019633 0 79500 -10.019634 -10.019634 -8.1826694e-05 -0.00035902694 -0.0006341985 0.00074774536 -10.019634 0 79600 -10.019634 -10.019634 9.0314718e-06 6.4790666e-06 1.3143491e-05 7.4718578e-06 -10.019634 0 79700 -10.019634 -10.019634 -1.7648358e-07 -1.2436501e-08 -2.1812546e-07 -2.9888877e-07 -10.019634 0 79755 -10.019634 -10.019634 -9.8738441e-11 -8.4600201e-11 -3.6676394e-10 1.5514882e-10 -10.019634 0 Loop time of 2.28744 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 = -10.0196325503 -10.0196339578 -10.0196339578 Force two-norm initial, final = 0.00483425 1.98958e-12 Force max component initial, final = 0.00426025 9.60825e-13 Final line search alpha, max atom move = 1 9.60825e-13 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2202 | 2.2202 | 2.2202 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 0.72 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Other | | 0.05046 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48599 ave 48599 max 48599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48599 Ave neighs/atom = 418.957 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 : 79755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79755 -10.01997 -10.01997 -0.65619117 0.47269697 -0.7070244 -1.7342461 -10.01997 0 79800 -10.019971 -10.019971 0.074773372 0.033657974 0.11897864 0.071683507 -10.019971 0 79900 -10.019971 -10.019971 5.3557285e-05 0.00010058516 3.9856397e-05 2.0230294e-05 -10.019971 0 80000 -10.019971 -10.019971 -1.7340199e-06 -2.3112401e-06 1.6296507e-06 -4.5204703e-06 -10.019971 0 80095 -10.019971 -10.019971 2.0733999e-08 9.1767775e-09 2.9797064e-08 2.3228155e-08 -10.019971 0 Loop time of 2.3297 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0199696213 -10.0199712247 -10.0199712247 Force two-norm initial, final = 0.00516314 1.26216e-10 Force max component initial, final = 0.00454325 7.80587e-11 Final line search alpha, max atom move = 1 7.80587e-11 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.261 | 2.261 | 2.261 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 0.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Other | | 0.05143 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48591 ave 48591 max 48591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48591 Ave neighs/atom = 418.888 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 : 80095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80095 -10.020327 -10.020327 -0.69606903 0.50696612 -0.75565108 -1.8395221 -10.020327 0 80100 -10.020329 -10.020329 0.20831423 0.469156 1.0442802 -0.88849349 -10.020329 0 80200 -10.020329 -10.020329 -0.0029550274 -0.00031484565 -0.0044506507 -0.0040995858 -10.020329 0 80300 -10.020329 -10.020329 -1.1389992e-06 -8.0823604e-06 -3.877635e-06 8.5429978e-06 -10.020329 0 80400 -10.020329 -10.020329 1.1095111e-06 9.9107607e-07 1.2912585e-06 1.0461987e-06 -10.020329 0 80450 -10.020329 -10.020329 2.0781673e-10 5.9989527e-10 1.3904379e-10 -1.1548887e-10 -10.020329 0 Loop time of 2.63355 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0203274735 -10.0203292805 -10.0203292805 Force two-norm initial, final = 0.00548551 8.48898e-11 Force max component initial, final = 0.00481893 2.12617e-11 Final line search alpha, max atom move = 0.5 1.06309e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5559 | 2.5559 | 2.5559 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 0.71 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.02 Other | | 0.05837 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48591 ave 48591 max 48591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48591 Ave neighs/atom = 418.888 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 : 80450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80450 -10.020706 -10.020706 -0.8000517 0.40148537 -0.81908798 -1.9825525 -10.020706 0 80500 -10.020708 -10.020708 0.024055587 0.0042026256 -0.060466045 0.12843018 -10.020708 0 80600 -10.020708 -10.020708 0.048700822 0.028707089 0.063242235 0.054153141 -10.020708 0 80700 -10.020708 -10.020708 0.0084733987 0.010708561 0.0049066577 0.0098049772 -10.020708 0 80800 -10.020708 -10.020708 0.00075679812 0.00095923085 0.0008262608 0.0004849027 -10.020708 0 80805 -10.020708 -10.020708 -3.5027998e-06 1.4135791e-05 -2.7015933e-05 2.3717424e-06 -10.020708 0 Loop time of 2.46818 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 = -10.0207061628 -10.0207082208 -10.0207082208 Force two-norm initial, final = 0.00583272 7.1275e-07 Force max component initial, final = 0.0051935 1.22827e-07 Final line search alpha, max atom move = 0.5 6.14135e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3953 | 2.3953 | 2.3953 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.71 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.02 Other | | 0.0548 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 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 : 80805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80805 -10.021105 -10.021105 -0.70808981 0.61070755 -0.85305236 -1.8819246 -10.021105 0 80900 -10.021107 -10.021107 -0.0098721299 -0.072246632 0.05566758 -0.013037338 -10.021107 0 81000 -10.021107 -10.021107 -0.011042082 -0.074843871 0.063317901 -0.021600275 -10.021107 0 81100 -10.021107 -10.021107 -0.0012763219 -0.0018186326 0.0023923909 -0.0044027241 -10.021107 0 81200 -10.021107 -10.021107 -7.0061349e-07 1.5578016e-05 3.7581849e-05 -5.5261706e-05 -10.021107 0 81300 -10.021107 -10.021107 -8.0534992e-06 -1.0128969e-05 -1.1502732e-05 -2.5287966e-06 -10.021107 0 81400 -10.021107 -10.021107 1.1208916e-09 2.1626872e-11 1.6408646e-10 3.1769613e-09 -10.021107 0 81421 -10.021107 -10.021107 6.6465291e-10 9.9977656e-10 7.4737369e-10 2.4680849e-10 -10.021107 0 Loop time of 4.19254 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0211047527 -10.0211069781 -10.0211069781 Force two-norm initial, final = 0.00577237 4.05862e-12 Force max component initial, final = 0.00492975 2.61884e-12 Final line search alpha, max atom move = 1 2.61884e-12 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0687 | 4.0687 | 4.0687 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030578 | 0.030578 | 0.030578 | 0.0 | 0.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.02 Other | | 0.09243 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48575 ave 48575 max 48575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48575 Ave neighs/atom = 418.75 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 : 81421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81421 -10.021523 -10.021523 -0.71253611 0.66368478 -0.90188961 -1.8994035 -10.021523 0 81500 -10.021526 -10.021526 -0.017595142 -0.034443777 0.011562793 -0.029904441 -10.021526 0 81600 -10.021526 -10.021526 -0.00021060957 0.00049995719 -0.00074420163 -0.00038758426 -10.021526 0 81700 -10.021526 -10.021526 -2.8218706e-07 -1.5142541e-06 5.8260945e-08 6.0943194e-07 -10.021526 0 81776 -10.021526 -10.021526 1.0324966e-10 5.5007746e-10 -4.2361187e-10 1.832834e-10 -10.021526 0 Loop time of 2.46783 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 = -10.0215232415 -10.0215255559 -10.0215255559 Force two-norm initial, final = 0.00591197 5.82094e-11 Force max component initial, final = 0.0049754 1.27641e-11 Final line search alpha, max atom move = 0.5 6.38204e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3948 | 2.3948 | 2.3948 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Other | | 0.0548 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 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 : 81776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81776 -10.02196 -10.02196 -0.8441592 0.64630711 -0.94986535 -2.2289194 -10.02196 0 81800 -10.021962 -10.021962 -0.37954822 -0.57065344 -0.29268773 -0.27530348 -10.021962 0 81900 -10.021963 -10.021963 0.10112293 0.080092284 0.17600815 0.047268355 -10.021963 0 82000 -10.021963 -10.021963 -9.638875e-06 0.00034760164 -0.010820762 0.010444244 -10.021963 0 82055 -10.021963 -10.021963 0.0015247206 0.0012002233 0.0018266807 0.0015472578 -10.021963 0 Loop time of 1.95344 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0219599095 -10.0219625783 -10.0219625783 Force two-norm initial, final = 0.00670026 7.11461e-06 Force max component initial, final = 0.0058384 4.78467e-06 Final line search alpha, max atom move = 1 4.78467e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8931 | 1.8931 | 1.8931 | 0.0 | 96.91 Neigh | 0.0025818 | 0.0025818 | 0.0025818 | 0.0 | 0.13 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 0.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Other | | 0.04314 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82055 -10.022414 -10.022414 -0.8755036 0.68354044 -0.9961732 -2.3138781 -10.022414 0 82100 -10.022417 -10.022417 -0.016406169 0.089683134 0.067004599 -0.20590624 -10.022417 0 82200 -10.022417 -10.022417 -0.11554443 -0.11228006 -0.18899084 -0.045362407 -10.022417 0 82300 -10.022417 -10.022417 0.0062886456 0.0066683488 0.0021264683 0.01007112 -10.022417 0 82400 -10.022417 -10.022417 -0.00012083485 0.00032123615 -0.00019355076 -0.00049018993 -10.022417 0 82500 -10.022417 -10.022417 1.3816848e-05 7.7133019e-06 1.658591e-05 1.7151331e-05 -10.022417 0 82600 -10.022417 -10.022417 6.6384861e-08 7.6537574e-08 6.9149001e-08 5.3468009e-08 -10.022417 0 82609 -10.022417 -10.022417 -6.8869856e-09 -2.7113851e-08 -1.934277e-08 2.5795665e-08 -10.022417 0 Loop time of 3.79943 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0224142178 -10.0224171072 -10.0224171072 Force two-norm initial, final = 0.00697418 2.40446e-10 Force max component initial, final = 0.00606076 7.10164e-11 Final line search alpha, max atom move = 1 7.10164e-11 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6852 | 3.6852 | 3.6852 | 0.0 | 96.99 Neigh | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.05 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 0.73 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.02 Other | | 0.08413 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82609 -10.022886 -10.022886 -1.0384444 0.5383978 -1.0755946 -2.5781365 -10.022886 0 82700 -10.022889 -10.022889 0.0060501892 0.00093607444 0.014524323 0.0026901705 -10.022889 0 82800 -10.022889 -10.022889 -6.2981343e-05 0.00060435357 -0.00042916748 -0.00036413012 -10.022889 0 82900 -10.022889 -10.022889 -0.00017576939 -0.00024818927 -4.9414335e-05 -0.00022970457 -10.022889 0 82974 -10.022889 -10.022889 1.0962386e-07 2.2965473e-07 8.8654151e-08 1.05627e-08 -10.022889 0 Loop time of 2.53208 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0228861245 -10.0228893873 -10.0228893873 Force two-norm initial, final = 0.00758838 9.14607e-09 Force max component initial, final = 0.00675273 1.6135e-09 Final line search alpha, max atom move = 0.5 8.06752e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4543 | 2.4543 | 2.4543 | 0.0 | 96.93 Neigh | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.09 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.73 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Other | | 0.05648 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82974 -10.023374 -10.023374 -0.9382189 0.75524002 -1.0942532 -2.4756435 -10.023374 0 83000 -10.023377 -10.023377 0.18387869 0.26571003 0.1815675 0.10435852 -10.023377 0 83100 -10.023377 -10.023377 -0.043345481 -0.044369295 0.0050552253 -0.090722373 -10.023377 0 83200 -10.023377 -10.023377 -0.0013695498 -0.007361711 -0.002492608 0.0057456696 -10.023377 0 83300 -10.023377 -10.023377 0.0010691404 0.0015480185 0.0010436061 0.0006157965 -10.023377 0 83335 -10.023377 -10.023377 -1.1281582e-05 -7.5923848e-06 2.0328076e-06 -2.8285168e-05 -10.023377 0 Loop time of 2.53898 on 1 procs for 361 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 = -10.0233741221 -10.0233774325 -10.0233774325 Force two-norm initial, final = 0.00750594 7.19183e-07 Force max component initial, final = 0.00648405 1.40251e-07 Final line search alpha, max atom move = 0.5 7.01254e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4635 | 2.4635 | 2.4635 | 0.0 | 97.03 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.06 Comm | 0.018057 | 0.018057 | 0.018057 | 0.0 | 0.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.05526 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 83335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83335 -10.023877 -10.023877 -0.96506229 0.79255967 -1.1415995 -2.546147 -10.023877 0 83400 -10.02388 -10.02388 -0.10818006 -0.16770044 -0.31833956 0.16149981 -10.02388 0 83500 -10.02388 -10.02388 0.056948597 0.025842914 0.065895015 0.079107862 -10.02388 0 83600 -10.02388 -10.02388 0.0012068191 0.0021797622 0.0022330234 -0.00079232826 -10.02388 0 83700 -10.02388 -10.02388 0.0010598798 0.0018968749 0.0017360594 -0.00045329495 -10.02388 0 83704 -10.02388 -10.02388 0.00017515491 0.00025676925 0.00023652928 3.2166216e-05 -10.02388 0 Loop time of 2.57426 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0238765217 -10.0238800304 -10.0238800304 Force two-norm initial, final = 0.00774707 1.06615e-06 Force max component initial, final = 0.00666849 6.72458e-07 Final line search alpha, max atom move = 1 6.72458e-07 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4966 | 2.4966 | 2.4966 | 0.0 | 96.98 Neigh | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.09 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Other | | 0.05648 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 83704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83704 -10.024392 -10.024392 -0.98930151 0.83059737 -1.1883039 -2.610198 -10.024392 0 83800 -10.024396 -10.024396 0.063579532 0.07588895 0.064190788 0.050658859 -10.024396 0 83900 -10.024396 -10.024396 0.0043407194 0.054592815 0.01138152 -0.052952177 -10.024396 0 84000 -10.024396 -10.024396 -0.00068060279 -0.0006122764 -0.00012995494 -0.001299577 -10.024396 0 84016 -10.024396 -10.024396 0.0001086973 -0.00053160548 -0.00079794524 0.0016556426 -10.024396 0 Loop time of 2.14802 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.024392285 -10.024395982 -10.024395982 Force two-norm initial, final = 0.00797312 5.15942e-06 Force max component initial, final = 0.00683601 4.3361e-06 Final line search alpha, max atom move = 1 4.3361e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0826 | 2.0826 | 2.0826 | 0.0 | 96.95 Neigh | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.08 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 0.73 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Other | | 0.04766 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 84016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84016 -10.02492 -10.02492 -1.0111741 0.8680356 -1.2357871 -2.6657708 -10.02492 0 84100 -10.024924 -10.024924 -0.012978997 -0.056002709 -0.03212799 0.049193707 -10.024924 0 84200 -10.024924 -10.024924 -0.003267216 -0.038147228 -0.048873104 0.077218684 -10.024924 0 84300 -10.024924 -10.024924 0.0013449757 -0.0024956248 3.5188292e-05 0.0064953637 -10.024924 0 84371 -10.024924 -10.024924 2.1174695e-07 -4.5066554e-06 6.3953427e-06 -1.2534465e-06 -10.024924 0 Loop time of 2.47799 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 = -10.0249200978 -10.0249239692 -10.0249239692 Force two-norm initial, final = 0.00818021 5.26252e-07 Force max component initial, final = 0.00698132 9.19208e-08 Final line search alpha, max atom move = 0.5 4.59604e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4031 | 2.4031 | 2.4031 | 0.0 | 96.98 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.07 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Other | | 0.05477 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 84371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84371 -10.025459 -10.025459 -1.0302471 0.90725141 -1.2808582 -2.7171347 -10.025459 0 84400 -10.025462 -10.025462 0.076914164 -0.028816754 0.064850946 0.1947083 -10.025462 0 84500 -10.025462 -10.025462 -0.0079174147 -0.031454404 -0.051627148 0.059329307 -10.025462 0 84600 -10.025463 -10.025463 -0.0089730902 -0.010822126 -0.011404466 -0.004692678 -10.025463 0 84700 -10.025463 -10.025463 -0.001127584 -0.00083117734 9.2032803e-05 -0.0026436074 -10.025463 0 84800 -10.025463 -10.025463 -7.5872445e-07 1.0235615e-05 -5.7894085e-06 -6.72238e-06 -10.025463 0 84900 -10.025463 -10.025463 -4.467829e-09 2.0875817e-07 1.1012059e-06 -1.3233675e-06 -10.025463 0 84960 -10.025463 -10.025463 -1.2264656e-08 -1.7237003e-08 -9.1256974e-09 -1.0431267e-08 -10.025463 0 Loop time of 4.17678 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.025458522 -10.0254625473 -10.0254625473 Force two-norm initial, final = 0.00837637 6.59996e-11 Force max component initial, final = 0.00711559 4.51375e-11 Final line search alpha, max atom move = 0.5 2.25687e-11 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0512 | 4.0512 | 4.0512 | 0.0 | 96.99 Neigh | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.05 Comm | 0.030092 | 0.030092 | 0.030092 | 0.0 | 0.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.02 Other | | 0.09269 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 84960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84960 -10.026006 -10.026006 -1.0461108 0.94638791 -1.3260394 -2.7586809 -10.026006 0 85000 -10.02601 -10.02601 0.068058091 -0.22566305 -0.0039045102 0.43374183 -10.02601 0 85100 -10.02601 -10.02601 -0.1373397 -0.17055392 -0.20674671 -0.03471848 -10.02601 0 85200 -10.02601 -10.02601 -0.0066150689 -0.0056900851 -0.00055159482 -0.013603527 -10.02601 0 85300 -10.02601 -10.02601 -2.999969e-05 0.0013279812 0.00012395687 -0.0015419371 -10.02601 0 85352 -10.02601 -10.02601 4.3851505e-05 0.00014954164 3.5647345e-05 -5.363447e-05 -10.02601 0 Loop time of 2.70804 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 = -10.0260059707 -10.0260101356 -10.0260101356 Force two-norm initial, final = 0.00855056 4.57135e-07 Force max component initial, final = 0.00722413 3.91581e-07 Final line search alpha, max atom move = 1 3.91581e-07 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6264 | 2.6264 | 2.6264 | 0.0 | 96.99 Neigh | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.06 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.73 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Other | | 0.05964 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 85352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85352 -10.026561 -10.026561 -1.0585899 0.98612256 -1.3703883 -2.7915041 -10.026561 0 85400 -10.026565 -10.026565 0.21613145 0.11930582 0.11169148 0.41739706 -10.026565 0 85500 -10.026565 -10.026565 -0.086679523 -0.12995605 -0.15144045 0.021357923 -10.026565 0 85600 -10.026565 -10.026565 -0.0044940206 -0.0013979382 -0.0041439556 -0.007940168 -10.026565 0 85700 -10.026565 -10.026565 0.0008840525 0.0017447054 0.0023540069 -0.0014465548 -10.026565 0 85707 -10.026565 -10.026565 1.1351333e-06 8.2793956e-06 -4.2324835e-06 -6.4151227e-07 -10.026565 0 Loop time of 2.42209 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0265607322 -10.0265650092 -10.0265650092 Force two-norm initial, final = 0.00870484 8.41393e-07 Force max component initial, final = 0.00730982 1.77569e-07 Final line search alpha, max atom move = 0.5 8.87844e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3478 | 2.3478 | 2.3478 | 0.0 | 96.93 Neigh | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.10 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Other | | 0.0537 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 85707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85707 -10.027121 -10.027121 -1.0675365 1.0259971 -1.413884 -2.8147225 -10.027121 0 85800 -10.027125 -10.027125 0.074496844 -0.046402794 0.056824911 0.21306842 -10.027125 0 85900 -10.027125 -10.027125 -0.080187224 -0.069187249 -0.096196743 -0.075177678 -10.027125 0 86000 -10.027125 -10.027125 0.0013377761 0.0042951801 0.0031442869 -0.0034261387 -10.027125 0 86100 -10.027125 -10.027125 0.00085370953 0.00098275211 0.00055166381 0.0010267127 -10.027125 0 86200 -10.027125 -10.027125 9.9103827e-05 0.00011836551 0.00015142551 2.7520455e-05 -10.027125 0 86300 -10.027125 -10.027125 8.3782313e-06 -1.1185268e-05 2.7026008e-05 9.2939547e-06 -10.027125 0 86400 -10.027125 -10.027125 1.7681399e-05 6.2175797e-06 4.5752676e-06 4.2251351e-05 -10.027125 0 86464 -10.027125 -10.027125 -1.7685661e-08 4.6188863e-08 -3.7430624e-08 -6.1815222e-08 -10.027125 0 Loop time of 5.27219 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0271209276 -10.0271252903 -10.0271252903 Force two-norm initial, final = 0.00883715 7.62259e-10 Force max component initial, final = 0.00737036 1.61865e-10 Final line search alpha, max atom move = 0.5 8.09323e-11 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1139 | 5.1139 | 5.1139 | 0.0 | 97.00 Neigh | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.04 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.02 Other | | 0.1167 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 86464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86464 -10.027685 -10.027685 -1.0725393 1.0664146 -1.4562685 -2.8277639 -10.027685 0 86500 -10.027688 -10.027688 -0.056821137 -0.10024888 -0.16814957 0.097935037 -10.027688 0 86600 -10.027689 -10.027689 -0.041132429 0.027557328 -0.0083123203 -0.14264229 -10.027689 0 86700 -10.027689 -10.027689 0.049031478 0.064963218 0.067583321 0.014547894 -10.027689 0 86800 -10.027689 -10.027689 0.0019251169 0.0013393314 -0.00062657384 0.0050625931 -10.027689 0 86900 -10.027689 -10.027689 -3.9948598e-05 -0.00010790406 -2.8757643e-05 1.6815907e-05 -10.027689 0 87000 -10.027689 -10.027689 -7.6654731e-08 -7.696873e-08 -8.6913929e-08 -6.6081533e-08 -10.027689 0 87100 -10.027689 -10.027689 -6.2077553e-10 2.6995083e-10 -6.7392721e-10 -1.4583502e-09 -10.027689 0 87108 -10.027689 -10.027689 -7.2292045e-10 -5.4000888e-10 -4.4383321e-10 -1.1849193e-09 -10.027689 0 Loop time of 4.59258 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0276845221 -10.0276889401 -10.0276889401 Force two-norm initial, final = 0.0089466 3.66947e-12 Force max component initial, final = 0.00740424 3.10263e-12 Final line search alpha, max atom move = 1 3.10263e-12 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4536 | 4.4536 | 4.4536 | 0.0 | 96.97 Neigh | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.05 Comm | 0.032957 | 0.032957 | 0.032957 | 0.0 | 0.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1028 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 87108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87108 -10.028249 -10.028249 -1.0733421 1.1072186 -1.4974362 -2.8298088 -10.028249 0 87200 -10.028254 -10.028254 -0.074199527 -0.11796449 -0.097259621 -0.0073744673 -10.028254 0 87300 -10.028254 -10.028254 -0.0089881121 0.0075139175 0.027341962 -0.061820216 -10.028254 0 87400 -10.028254 -10.028254 0.0063908409 0.0050264296 0.004877885 0.0092682082 -10.028254 0 87500 -10.028254 -10.028254 -0.00013830052 -4.9840531e-05 -0.00023886748 -0.00012619354 -10.028254 0 87600 -10.028254 -10.028254 -3.5146151e-06 9.9261154e-07 -8.4829236e-06 -3.0535333e-06 -10.028254 0 87640 -10.028254 -10.028254 -1.6250757e-06 5.2176206e-07 -3.8329925e-06 -1.5639967e-06 -10.028254 0 Loop time of 3.66694 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0282493115 -10.0282537517 -10.0282537517 Force two-norm initial, final = 0.0090315 1.09443e-08 Force max component initial, final = 0.00740932 1.00358e-08 Final line search alpha, max atom move = 1 1.00358e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5562 | 3.5562 | 3.5562 | 0.0 | 96.98 Neigh | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.06 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 0.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.02 Other | | 0.0812 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 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 : 87640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87640 -10.028813 -10.028813 -1.0696406 1.1483602 -1.5372198 -2.8200621 -10.028813 0 87700 -10.028817 -10.028817 0.22147022 0.32315703 0.29039617 0.050857469 -10.028817 0 87800 -10.028817 -10.028817 0.044950229 0.035771456 0.014516919 0.084562312 -10.028817 0 87900 -10.028817 -10.028817 -0.0052123793 -0.020345246 -0.0085288769 0.013236985 -10.028817 0 88000 -10.028817 -10.028817 -0.0027399253 -0.0020563607 -0.00070889399 -0.0054545211 -10.028817 0 88100 -10.028817 -10.028817 -1.0854799e-07 1.3912109e-06 8.7332045e-07 -2.5901753e-06 -10.028817 0 88200 -10.028817 -10.028817 1.840847e-06 3.8312543e-06 1.8743742e-06 -1.8308752e-07 -10.028817 0 88300 -10.028817 -10.028817 7.857451e-08 1.2449364e-07 4.527179e-08 6.5958101e-08 -10.028817 0 88344 -10.028817 -10.028817 -2.5034946e-09 -4.6950128e-09 -4.4060222e-10 -2.3748689e-09 -10.028817 0 Loop time of 4.93955 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0288129166 -10.0288173431 -10.0288173431 Force two-norm initial, final = 0.00909041 2.20127e-11 Force max component initial, final = 0.00738354 1.22918e-11 Final line search alpha, max atom move = 0.5 6.14589e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7919 | 4.7919 | 4.7919 | 0.0 | 97.01 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.04 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.72 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1093 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88344 -10.029373 -10.029373 -1.0611141 1.1897843 -1.5754272 -2.7976995 -10.029373 0 88400 -10.029377 -10.029377 0.23773904 0.39039655 0.25943487 0.063385697 -10.029377 0 88500 -10.029377 -10.029377 0.093042489 0.082081163 0.09157799 0.10546832 -10.029377 0 88600 -10.029377 -10.029377 0.0050966131 -0.00016712662 0.0032248607 0.012232105 -10.029377 0 88700 -10.029377 -10.029377 -0.0026279633 -0.0024856066 -0.0025752606 -0.0028230228 -10.029377 0 88800 -10.029377 -10.029377 -6.0105555e-06 -3.4972714e-06 -4.797633e-06 -9.736762e-06 -10.029377 0 88900 -10.029377 -10.029377 -4.1412531e-07 -7.8967201e-07 -4.1232269e-07 -4.0381239e-08 -10.029377 0 89000 -10.029377 -10.029377 -2.8030963e-10 -3.1014383e-10 -3.8565712e-10 -1.4512794e-10 -10.029377 0 89018 -10.029377 -10.029377 -1.0025487e-10 5.5330871e-11 -3.1530843e-10 -4.0787049e-11 -10.029377 0 Loop time of 4.60632 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 = -10.0293727777 -10.0293771521 -10.0293771521 Force two-norm initial, final = 0.0091219 8.60616e-13 Force max component initial, final = 0.00732472 8.25504e-13 Final line search alpha, max atom move = 1 8.25504e-13 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4677 | 4.4677 | 4.4677 | 0.0 | 96.99 Neigh | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 0.05 Comm | 0.033425 | 0.033425 | 0.033425 | 0.0 | 0.73 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.02 Other | | 0.102 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89018 -10.029926 -10.029926 -1.047446 1.2314261 -1.6118761 -2.7618881 -10.029926 0 89100 -10.02993 -10.02993 0.13417874 0.25394364 0.22580855 -0.077215968 -10.02993 0 89200 -10.02993 -10.02993 0.044147389 0.054168626 0.069859054 0.0084144878 -10.02993 0 89300 -10.02993 -10.02993 0.0055225125 0.0078978855 0.006033048 0.002636604 -10.02993 0 89400 -10.02993 -10.02993 -0.00043891418 -0.00073397917 -0.0010297136 0.0004469502 -10.02993 0 89500 -10.02993 -10.02993 -7.0068877e-06 -0.00014908775 -0.00011866552 0.0002467326 -10.02993 0 89600 -10.02993 -10.02993 -5.4774538e-05 -1.7786999e-05 -0.00021124539 6.4708777e-05 -10.02993 0 89700 -10.02993 -10.02993 -1.3092059e-05 2.112695e-05 1.5399752e-05 -7.5802878e-05 -10.02993 0 89724 -10.02993 -10.02993 -2.075616e-08 5.8513963e-06 -5.2099926e-06 -7.0367214e-07 -10.02993 0 Loop time of 4.92527 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 = -10.0299261505 -10.0299304326 -10.0299304326 Force two-norm initial, final = 0.0091247 1.64968e-07 Force max component initial, final = 0.00723071 3.98579e-08 Final line search alpha, max atom move = 0.5 1.9929e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7773 | 4.7773 | 4.7773 | 0.0 | 97.00 Neigh | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.05 Comm | 0.035525 | 0.035525 | 0.035525 | 0.0 | 0.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.02 Other | | 0.1091 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89724 -10.03047 -10.03047 -1.0931895 1.2508066 -1.7789111 -2.751464 -10.03047 0 89800 -10.030474 -10.030474 -0.27584525 -0.18545661 -0.27627877 -0.36580036 -10.030474 0 89900 -10.030474 -10.030474 -0.057766195 -0.0094333342 0.021142656 -0.18500791 -10.030474 0 90000 -10.030474 -10.030474 0.0017412273 0.010980838 0.0095652281 -0.015322384 -10.030474 0 90100 -10.030474 -10.030474 -0.00024137144 -0.00068840843 0.00022967671 -0.00026538261 -10.030474 0 90200 -10.030474 -10.030474 -3.9452615e-06 -4.0964921e-06 -3.8602587e-06 -3.8790337e-06 -10.030474 0 90201 -10.030474 -10.030474 8.0409777e-06 -5.9109021e-06 2.3730287e-05 6.3035484e-06 -10.030474 0 Loop time of 3.40118 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 = -10.0304701445 -10.0304743614 -10.0304743614 Force two-norm initial, final = 0.00932729 7.06159e-08 Force max component initial, final = 0.00720316 6.21238e-08 Final line search alpha, max atom move = 1 6.21238e-08 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.299 | 3.299 | 3.299 | 0.0 | 96.99 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.05 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.02 Other | | 0.07536 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90201 -10.031002 -10.031002 -1.0037072 1.3152667 -1.6793908 -2.6469976 -10.031002 0 90300 -10.031006 -10.031006 -0.010358684 0.042836506 0.012820674 -0.086733232 -10.031006 0 90400 -10.031006 -10.031006 0.0042635397 0.0020548672 0.0018494733 0.0088862785 -10.031006 0 90500 -10.031006 -10.031006 -0.0012805575 -0.00087456452 -0.00074568433 -0.0022214236 -10.031006 0 90600 -10.031006 -10.031006 1.6203177e-06 5.4810669e-05 -0.00019014275 0.00014019304 -10.031006 0 90700 -10.031006 -10.031006 -7.540799e-05 -3.0663244e-05 -0.00016119168 -3.436905e-05 -10.031006 0 90800 -10.031006 -10.031006 -1.4163146e-06 1.6757769e-06 -7.6452203e-07 -5.1601986e-06 -10.031006 0 90900 -10.031006 -10.031006 1.3427505e-08 5.8326594e-08 5.9015439e-08 -7.7059519e-08 -10.031006 0 90907 -10.031006 -10.031006 3.2100152e-10 6.5853635e-11 3.4411756e-10 5.5303338e-10 -10.031006 0 Loop time of 4.85617 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 = -10.0310019717 -10.0310059453 -10.0310059453 Force two-norm initial, final = 0.00904221 6.30976e-11 Force max component initial, final = 0.00692943 1.45764e-11 Final line search alpha, max atom move = 0.5 7.2882e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7098 | 4.7098 | 4.7098 | 0.0 | 96.98 Neigh | 0.0023623 | 0.0023623 | 0.0023623 | 0.0 | 0.05 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 0.73 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1075 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90907 -10.031518 -10.031518 -0.97268209 1.357014 -1.7092948 -2.5657655 -10.031518 0 91000 -10.031522 -10.031522 0.0026039407 0.0028966235 0.0030802159 0.0018349827 -10.031522 0 91100 -10.031522 -10.031522 7.5004305e-06 -0.0001113839 -8.8754645e-05 0.00022263984 -10.031522 0 91125 -10.031522 -10.031522 -7.9575036e-06 -4.3189748e-06 -6.6374575e-06 -1.2916078e-05 -10.031522 0 Loop time of 1.53694 on 1 procs for 218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0315178963 -10.0315216529 -10.0315216529 Force two-norm initial, final = 0.00895344 4.5392e-08 Force max component initial, final = 0.00671655 3.38115e-08 Final line search alpha, max atom move = 1 3.38115e-08 Iterations, force evaluations = 218 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 96.92 Neigh | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.13 Comm | 0.011157 | 0.011157 | 0.011157 | 0.0 | 0.73 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Other | | 0.034 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91125 -10.032015 -10.032015 -1.0001636 1.3651549 -1.7402094 -2.6254364 -10.032015 0 91200 -10.032018 -10.032018 -0.10791274 -0.17840138 -0.19283967 0.047502842 -10.032018 0 91300 -10.032018 -10.032018 -0.00061384307 0.017283169 0.0084290786 -0.027553776 -10.032018 0 91400 -10.032018 -10.032018 -0.00037508096 -0.0028774819 -0.0011420481 0.0028942871 -10.032018 0 91500 -10.032018 -10.032018 6.909273e-05 -0.00015384551 0.00010434245 0.00025678125 -10.032018 0 91600 -10.032018 -10.032018 0.00042430496 0.00030933679 0.00033208034 0.00063149775 -10.032018 0 91661 -10.032018 -10.032018 -4.0275394e-05 -5.0013058e-05 -5.1940723e-05 -1.88724e-05 -10.032018 0 Loop time of 3.67629 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 = -10.0320145923 -10.0320182045 -10.0320182045 Force two-norm initial, final = 0.0091118 2.074e-07 Force max component initial, final = 0.00687253 1.35963e-07 Final line search alpha, max atom move = 1 1.35963e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5656 | 3.5656 | 3.5656 | 0.0 | 96.99 Neigh | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.05 Comm | 0.026942 | 0.026942 | 0.026942 | 0.0 | 0.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.02 Other | | 0.08135 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48527 ave 48527 max 48527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48527 Ave neighs/atom = 418.336 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 : 91661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91661 -10.032489 -10.032489 -0.89157754 1.4400534 -1.7613261 -2.3534599 -10.032489 0 91700 -10.032492 -10.032492 -0.06321403 -0.025773705 -0.088068443 -0.075799942 -10.032492 0 91800 -10.032492 -10.032492 -0.0001793945 -0.0012169506 -0.0003606883 0.0010394554 -10.032492 0 91815 -10.032492 -10.032492 7.0578012e-05 -3.82674e-05 5.122161e-05 0.00019877983 -10.032492 0 Loop time of 1.05469 on 1 procs for 154 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.03248881 -10.0324920183 -10.0324920183 Force two-norm initial, final = 0.0086863 6.15794e-07 Force max component initial, final = 0.00616039 5.20328e-07 Final line search alpha, max atom move = 1 5.20328e-07 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 96.88 Neigh | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.16 Comm | 0.0077333 | 0.0077333 | 0.0077333 | 0.0 | 0.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Other | | 0.02334 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91815 -10.032936 -10.032936 -0.90530594 1.4174994 -1.8745361 -2.2588811 -10.032936 0 91900 -10.032939 -10.032939 0.05999146 0.030513089 0.088204721 0.06125657 -10.032939 0 92000 -10.032939 -10.032939 0.0018674699 0.003578637 -0.0013454618 0.0033692344 -10.032939 0 92100 -10.032939 -10.032939 -4.4860154e-06 -0.00029109393 -3.6280877e-05 0.00031391676 -10.032939 0 92113 -10.032939 -10.032939 8.1176265e-06 5.638921e-05 9.041064e-06 -4.1077394e-05 -10.032939 0 Loop time of 2.05424 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0329362815 -10.0329392165 -10.0329392165 Force two-norm initial, final = 0.00863899 1.96086e-07 Force max component initial, final = 0.00591264 1.47589e-07 Final line search alpha, max atom move = 1 1.47589e-07 Iterations, force evaluations = 298 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9914 | 1.9914 | 1.9914 | 0.0 | 96.94 Neigh | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.08 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.73 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Other | | 0.04577 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48551 ave 48551 max 48551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48551 Ave neighs/atom = 418.543 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 : 92113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92113 -10.033354 -10.033354 -0.78258856 1.5206767 -1.801101 -2.0673414 -10.033354 0 92200 -10.033356 -10.033356 -0.10846632 0.020876733 -0.1600252 -0.18625051 -10.033356 0 92300 -10.033356 -10.033356 0.0065181128 0.027945845 -0.04135458 0.032963074 -10.033356 0 92400 -10.033356 -10.033356 0.0099047798 0.00063440271 0.011878188 0.017201749 -10.033356 0 92500 -10.033356 -10.033356 -0.0013360296 -0.00080153202 -0.00041545143 -0.0027911053 -10.033356 0 92600 -10.033356 -10.033356 0.0013038956 0.0021299895 0.0016939672 8.7730023e-05 -10.033356 0 92700 -10.033356 -10.033356 0.00013538642 -5.075106e-05 -6.0779981e-05 0.00051769031 -10.033356 0 92800 -10.033356 -10.033356 -0.00057046536 -0.00072201347 -0.00062824829 -0.00036113431 -10.033356 0 92819 -10.033356 -10.033356 1.7131885e-07 -8.1301655e-06 7.9968257e-06 6.4729635e-07 -10.033356 0 Loop time of 4.81463 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 = -10.0333535519 -10.0333560866 -10.0333560866 Force two-norm initial, final = 0.00830207 3.85388e-07 Force max component initial, final = 0.00541113 8.00188e-08 Final line search alpha, max atom move = 0.5 4.00094e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.672 | 4.672 | 4.672 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035034 | 0.035034 | 0.035034 | 0.0 | 0.73 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.1067 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 92819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92819 -10.033736 -10.033736 -0.71695806 1.5594685 -1.815245 -1.8950977 -10.033736 0 92900 -10.033738 -10.033738 0.01024528 0.0071636746 0.052651166 -0.029079001 -10.033738 0 93000 -10.033738 -10.033738 0.0040518596 0.003267953 0.0060089628 0.0028786629 -10.033738 0 93100 -10.033738 -10.033738 0.00038242105 -5.9527827e-05 0.00041067169 0.00079611929 -10.033738 0 93182 -10.033738 -10.033738 -2.8559165e-06 -4.4221184e-06 -1.8364161e-06 -2.309215e-06 -10.033738 0 Loop time of 2.50209 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0337360945 -10.0337382625 -10.0337382625 Force two-norm initial, final = 0.00807246 4.69705e-08 Force max component initial, final = 0.00496016 1.15735e-08 Final line search alpha, max atom move = 0.5 5.78676e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4281 | 2.4281 | 2.4281 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 0.72 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Other | | 0.05548 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 93182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93182 -10.03408 -10.03408 -0.70891574 1.4450156 -1.8587693 -1.7129935 -10.03408 0 93200 -10.034082 -10.034082 0.04428081 0.046779171 0.057876749 0.02818651 -10.034082 0 93286 -10.034082 -10.034082 0.00018472811 0.00082438834 -0.00026015823 -1.0045789e-05 -10.034082 0 Loop time of 0.69977 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0340801439 -10.0340819434 -10.0340819434 Force two-norm initial, final = 0.00769152 2.90821e-06 Force max component initial, final = 0.00486497 2.15754e-06 Final line search alpha, max atom move = 1 2.15754e-06 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67926 | 0.67926 | 0.67926 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050228 | 0.0050228 | 0.0050228 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Other | | 0.01536 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 93286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93286 -10.034382 -10.034382 -0.56355585 1.6329618 -1.832452 -1.4911773 -10.034382 0 93300 -10.034383 -10.034383 0.023256738 0.049442732 0.012516593 0.0078108896 -10.034383 0 93400 -10.034383 -10.034383 -0.0066194939 0.010256842 -0.0028496946 -0.02726563 -10.034383 0 93500 -10.034383 -10.034383 0.0050572286 0.01294316 0.0032690771 -0.0010405509 -10.034383 0 93576 -10.034383 -10.034383 -0.0006083885 -0.0010977298 0.0001750029 -0.00090243863 -10.034383 0 Loop time of 1.98856 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.034381763 -10.0343831835 -10.0343831835 Force two-norm initial, final = 0.00757117 3.84256e-06 Force max component initial, final = 0.00479598 2.87285e-06 Final line search alpha, max atom move = 1 2.87285e-06 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9303 | 1.9303 | 1.9303 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 0.72 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Other | | 0.04356 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 93576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93576 -10.034636 -10.034636 -0.47615054 1.6652366 -1.8338387 -1.2598496 -10.034636 0 93600 -10.034637 -10.034637 0.2257755 0.2533165 0.3068417 0.11716831 -10.034637 0 93700 -10.034637 -10.034637 -0.00094719506 0.010776773 0.0058515829 -0.019469941 -10.034637 0 93800 -10.034637 -10.034637 0.0035620354 0.001155928 0.0021526892 0.0073774889 -10.034637 0 93900 -10.034637 -10.034637 -0.0015016152 -0.002086169 -0.0018136073 -0.00060506924 -10.034637 0 94000 -10.034637 -10.034637 -0.00012157266 -0.00011094482 -0.00010462521 -0.00014914794 -10.034637 0 94100 -10.034637 -10.034637 1.0191268e-06 2.2148116e-06 2.033203e-06 -1.1906343e-06 -10.034637 0 94200 -10.034637 -10.034637 1.6767431e-07 -3.4223899e-09 -3.0139454e-08 5.3658477e-07 -10.034637 0 94295 -10.034637 -10.034637 4.8533169e-12 -1.6423402e-10 2.3674334e-13 1.7855723e-10 -10.034637 0 Loop time of 4.92137 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0346363666 -10.0346374453 -10.0346374453 Force two-norm initial, final = 0.00731369 1.80963e-12 Force max component initial, final = 0.00479952 4.67322e-13 Final line search alpha, max atom move = 0.5 2.33661e-13 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7754 | 4.7754 | 4.7754 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.1092 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 94295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94295 -10.03484 -10.03484 -0.37992311 1.6984014 -1.8313923 -1.0067784 -10.03484 0 94300 -10.034841 -10.034841 0.18638911 -0.19992915 0.20148026 0.5576162 -10.034841 0 94400 -10.034841 -10.034841 0.031237314 0.025849699 0.026243724 0.041618519 -10.034841 0 94500 -10.034841 -10.034841 0.00047465815 0.00012617637 4.4984427e-05 0.0012528136 -10.034841 0 94600 -10.034841 -10.034841 1.7200337e-05 -0.00012356954 -8.5726926e-05 0.00026089747 -10.034841 0 94648 -10.034841 -10.034841 -9.597094e-07 -2.4788867e-06 -2.5205045e-06 2.1202629e-06 -10.034841 0 Loop time of 2.41314 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0348399251 -10.0348406922 -10.0348406922 Force two-norm initial, final = 0.00707464 1.7371e-08 Force max component initial, final = 0.00479304 6.59675e-09 Final line search alpha, max atom move = 0.5 3.29838e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3417 | 2.3417 | 2.3417 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 0.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Other | | 0.05338 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 94648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94648 -10.034988 -10.034988 -0.27706606 1.7279635 -1.8241553 -0.73500636 -10.034988 0 94700 -10.034989 -10.034989 -0.062757779 -0.049890507 -0.12192261 -0.016460214 -10.034989 0 94787 -10.034989 -10.034989 0.00094736356 0.00055304595 0.00096934504 0.0013196997 -10.034989 0 Loop time of 0.999608 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0349884949 -10.0349890028 -10.0349890028 Force two-norm initial, final = 0.00686614 6.76609e-06 Force max component initial, final = 0.00477404 3.45383e-06 Final line search alpha, max atom move = 1 3.45383e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97033 | 0.97033 | 0.97033 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007149 | 0.007149 | 0.007149 | 0.0 | 0.72 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Other | | 0.02196 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 94787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94787 -10.035078 -10.035078 -0.16630933 1.7552196 -1.8112172 -0.44293043 -10.035078 0 94800 -10.035079 -10.035079 0.0016375733 -0.0044679392 0.0067765985 0.0026040606 -10.035079 0 94900 -10.035079 -10.035079 0.0036047102 0.0031091468 -0.0035020986 0.011207083 -10.035079 0 94973 -10.035079 -10.035079 -0.00047359118 -0.0009975566 0.00081484799 -0.0012380649 -10.035079 0 Loop time of 1.28217 on 1 procs for 186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0350783085 -10.0350786286 -10.0350786286 Force two-norm initial, final = 0.00670727 4.69148e-06 Force max component initial, final = 0.00474014 3.24015e-06 Final line search alpha, max atom move = 1 3.24015e-06 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092845 | 0.0092845 | 0.0092845 | 0.0 | 0.72 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Other | | 0.02807 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 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 : 94973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94973 -10.035106 -10.035106 -0.051366894 1.7771491 -1.7946284 -0.13662141 -10.035106 0 95000 -10.035106 -10.035106 -0.0020679951 -0.006004706 -0.001177239 0.00097795975 -10.035106 0 95100 -10.035106 -10.035106 -8.1088993e-05 0.00010899739 -2.2688581e-06 -0.00034999551 -10.035106 0 95200 -10.035106 -10.035106 7.6620418e-07 4.7487026e-07 9.0088034e-07 9.2286194e-07 -10.035106 0 95223 -10.035106 -10.035106 -6.0488361e-08 -3.0638269e-08 -8.077681e-08 -7.0050003e-08 -10.035106 0 Loop time of 1.76316 on 1 procs for 250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0351058319 -10.0351060531 -10.0351060531 Force two-norm initial, final = 0.00662005 3.09364e-10 Force max component initial, final = 0.0046967 2.11409e-10 Final line search alpha, max atom move = 1 2.11409e-10 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 0.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Other | | 0.03906 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:11:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (6.42808 3.71126 175.753) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57078 7.42251 9.09068 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.8429166 -9.8429166 338.66533 -26.728977 -26.728977 1069.4539 -9.8429166 0 100 -9.9949729 -9.9949729 -4.1571995 -1.7732422 2.8420534 -13.54041 -9.9949729 0 200 -9.9959271 -9.9959271 -8.1534724 -7.9034084 1.0809019 -17.637911 -9.9959271 0 300 -9.9961122 -9.9961122 1.7649063 2.0316007 1.1958655 2.0672527 -9.9961122 0 400 -9.996124 -9.996124 0.13903023 -0.044247772 -0.015199133 0.4765376 -9.996124 0 500 -9.9961261 -9.9961261 0.24036569 0.15231361 0.058727514 0.51005594 -9.9961261 0 600 -9.9961267 -9.9961267 0.025547535 0.0045512562 -0.023153575 0.095244924 -9.9961267 0 700 -9.9961268 -9.9961268 0.00617254 -0.0049929054 -0.016362229 0.039872755 -9.9961268 0 800 -9.9995861 -9.9995861 45.755173 35.939546 43.301068 58.024905 -9.9995861 0 900 -10.021702 -10.021702 -7.3184673 -13.974725 -14.158325 6.1776476 -10.021702 0 1000 -10.0275 -10.0275 -0.94778042 0.093588259 -0.37852282 -2.5584067 -10.0275 0 1100 -10.029682 -10.029682 0.73601688 1.283979 -3.9431304 4.8672021 -10.029682 0 1200 -10.030926 -10.030926 1.4460116 1.3382398 2.3545626 0.64523234 -10.030926 0 1300 -10.031805 -10.031805 5.9849688 -6.2797464 13.593825 10.640827 -10.031805 0 1400 -10.032468 -10.032468 0.39372084 1.3101814 0.2395332 -0.36855204 -10.032468 0 1500 -10.032477 -10.032477 0.39256195 0.57238148 0.4299988 0.17530559 -10.032477 0 1600 -10.032483 -10.032483 0.38265747 0.59638875 0.40516328 0.14642038 -10.032483 0 1700 -10.032489 -10.032489 0.47545135 0.4048051 0.68437132 0.33717763 -10.032489 0 1800 -10.032502 -10.032502 -0.12297973 -0.089893891 -0.31039356 0.031348252 -10.032502 0 1900 -10.032509 -10.032509 0.0071677415 -0.25160713 0.13182056 0.1412898 -10.032509 0 2000 -10.032509 -10.032509 -0.074755662 -0.040968099 0.03211913 -0.21541802 -10.032509 0 2100 -10.032511 -10.032511 0.086300227 -0.07992772 0.26280247 0.076025934 -10.032511 0 2200 -10.032512 -10.032512 -0.0044885709 -0.015766689 0.034176824 -0.031875847 -10.032512 0 2300 -10.032512 -10.032512 0.034270438 0.016962486 0.029082576 0.056766253 -10.032512 0 2400 -10.032512 -10.032512 -0.0087179365 -0.0097965041 -0.01785972 0.0015024142 -10.032512 0 2500 -10.032512 -10.032512 -0.00019632747 -0.012287831 0.0018562039 0.0098426448 -10.032512 0 2600 -10.032512 -10.032512 -0.003923569 -0.0066397427 -0.0054611354 0.00033017101 -10.032512 0 2700 -10.032512 -10.032512 -0.0017771796 -0.00072400106 -0.0021118092 -0.0024957286 -10.032512 0 2800 -10.032512 -10.032512 -0.00027534286 0.00057124647 0.001090603 -0.0024878781 -10.032512 0 2900 -10.032512 -10.032512 -0.0001740033 0.0007983752 -0.0011251174 -0.00019526769 -10.032512 0 2979 -10.032512 -10.032512 -0.00016495068 0.00044346581 -0.00076461384 -0.000173704 -10.032512 0 Loop time of 21.2962 on 1 procs for 2979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84291656638 -10.032512455 -10.032512455 Force two-norm initial, final = 2.94859 2.74055e-06 Force max component initial, final = 2.79871 1.99675e-06 Final line search alpha, max atom move = 1 1.99675e-06 Iterations, force evaluations = 2979 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 94.53 Neigh | 0.51489 | 0.51489 | 0.51489 | 0.0 | 2.42 Comm | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.88 Output | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4611 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 508 Dangerous builds = 297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2979 -9.8418022 -9.8418022 336.97097 70.357991 -120.90271 1061.4576 -9.8418022 0 3000 -9.9849469 -9.9849469 28.246601 16.65472 -19.10673 87.191813 -9.9849469 0 3100 -9.9922008 -9.9922008 -0.68312631 2.4256561 -5.2020495 0.72701448 -9.9922008 0 3200 -9.9931573 -9.9931573 1.0480452 6.6331454 2.8130287 -6.3020385 -9.9931573 0 3300 -9.9987324 -9.9987324 -12.695304 -19.512136 -5.7345686 -12.839208 -9.9987324 0 3400 -10.022855 -10.022855 -17.030545 -56.357691 -16.344547 21.610603 -10.022855 0 3500 -10.029071 -10.029071 -2.1430179 -2.6692179 -2.177182 -1.5826537 -10.029071 0 3600 -10.032184 -10.032184 -0.74782669 -1.2186843 -0.58552794 -0.43926782 -10.032184 0 3700 -10.032922 -10.032922 -0.036769265 -3.7917895 7.2337579 -3.5522762 -10.032922 0 3800 -10.033513 -10.033513 -1.2879895 -1.0564526 0.065203556 -2.8727195 -10.033513 0 3900 -10.033874 -10.033874 1.1808798 0.23040261 -0.18315578 3.4953927 -10.033874 0 4000 -10.03433 -10.03433 0.19068812 -0.15076602 0.58274386 0.14008651 -10.03433 0 4100 -10.034454 -10.034454 2.9305906 0.83114134 3.4604718 4.5001586 -10.034454 0 4200 -10.034747 -10.034747 0.17271366 -0.19491177 0.31452488 0.39852787 -10.034747 0 4300 -10.034777 -10.034777 -0.13953485 -0.74357928 0.51099364 -0.18601892 -10.034777 0 4400 -10.034781 -10.034781 0.015557729 -0.037668629 0.14255955 -0.058217731 -10.034781 0 4500 -10.034787 -10.034787 0.01412308 -0.070826739 -0.11153855 0.22473453 -10.034787 0 4600 -10.034792 -10.034792 0.16614371 0.00030556686 0.24432518 0.25380037 -10.034792 0 4700 -10.034793 -10.034793 -0.031259299 -0.11957385 0.15207442 -0.12627847 -10.034793 0 4800 -10.034793 -10.034793 0.080910396 0.1262701 0.024110864 0.09235022 -10.034793 0 4900 -10.034793 -10.034793 0.0057155643 0.0093563948 0.011974351 -0.004184053 -10.034793 0 5000 -10.034793 -10.034793 -0.017195902 -0.030754184 0.026373363 -0.047206886 -10.034793 0 5100 -10.034793 -10.034793 0.00016256097 -0.0041537366 0.0072674132 -0.0026259937 -10.034793 0 5200 -10.034793 -10.034793 -0.0029382112 0.004469713 -0.0025673462 -0.010717 -10.034793 0 5300 -10.034793 -10.034793 0.00053420488 0.00042890469 -0.00033448573 0.0015081957 -10.034793 0 5400 -10.034793 -10.034793 -0.0010075635 -0.00098326412 -0.00053742889 -0.0015019976 -10.034793 0 5500 -10.034793 -10.034793 -0.00029607222 -0.00051191682 -1.3901922e-05 -0.00036239791 -10.034793 0 5600 -10.034793 -10.034793 3.4294168e-05 -0.00028561069 0.00038727746 1.2157295e-06 -10.034793 0 5700 -10.034793 -10.034793 0.00016988523 0.00015348777 0.00017814215 0.00017802578 -10.034793 0 5795 -10.034793 -10.034793 8.2418184e-06 1.5857022e-05 2.462184e-05 -1.5753407e-05 -10.034793 0 Loop time of 20.5344 on 1 procs for 2816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84180220572 -10.0347934404 -10.0347934404 Force two-norm initial, final = 2.94616 1.00437e-07 Force max component initial, final = 2.77817 6.45794e-08 Final line search alpha, max atom move = 1 6.45794e-08 Iterations, force evaluations = 2816 5616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.355 | 19.355 | 19.355 | 0.0 | 94.25 Neigh | 0.55296 | 0.55296 | 0.55296 | 0.0 | 2.69 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.89 Output | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4427 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 558 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 : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -10.011786 -10.011786 44.918797 -51.930434 70.675608 116.01122 -10.011786 0 5800 -10.015065 -10.015065 -94.081508 -165.63233 -38.890956 -77.721233 -10.015065 0 5900 -10.017154 -10.017154 0.33194351 -0.47375086 0.70659225 0.76298913 -10.017154 0 6000 -10.017179 -10.017179 -0.18402058 -0.61413262 -0.11317893 0.17524979 -10.017179 0 6100 -10.017179 -10.017179 -0.024725626 -0.032274084 -0.019932346 -0.021970449 -10.017179 0 6200 -10.017179 -10.017179 -0.012259104 0.0043997796 0.011168823 -0.052345916 -10.017179 0 6300 -10.017179 -10.017179 -1.3716789e-05 0.00092433022 -0.00047038174 -0.00049509885 -10.017179 0 6400 -10.017179 -10.017179 9.7406355e-05 2.1204326e-06 1.9869274e-05 0.00027022936 -10.017179 0 6500 -10.017179 -10.017179 -2.2865392e-08 2.6565171e-07 8.1011495e-07 -1.1443628e-06 -10.017179 0 6501 -10.017179 -10.017179 -2.2865392e-08 2.6565171e-07 8.1011495e-07 -1.1443628e-06 -10.017179 0 Loop time of 5.04686 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 = -10.0117858854 -10.0171793103 -10.0171793103 Force two-norm initial, final = 0.386996 6.56504e-08 Force max component initial, final = 0.3036 1.28825e-08 Final line search alpha, max atom move = 0.5 6.44127e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8347 | 4.8347 | 4.8347 | 0.0 | 95.80 Neigh | 0.059434 | 0.059434 | 0.059434 | 0.0 | 1.18 Comm | 0.040477 | 0.040477 | 0.040477 | 0.0 | 0.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.1112 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6501 -10.017172 -10.017172 0.016906451 -0.010939616 0.017867852 0.043791117 -10.017172 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 6501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6501 -10.017172 -10.017172 0.016906451 -0.010939616 0.017867852 0.043791117 -10.017172 0 6600 -10.017172 -10.017172 -2.1977492e-05 9.9385358e-05 2.9384976e-05 -0.00019470281 -10.017172 0 6700 -10.017172 -10.017172 0.00036652932 0.00076217844 0.00044320736 -0.00010579784 -10.017172 0 6800 -10.017172 -10.017172 2.632984e-06 2.5307054e-06 1.0194174e-06 4.3488292e-06 -10.017172 0 6856 -10.017172 -10.017172 -1.9894634e-10 -4.9799343e-10 -6.7268221e-11 -3.1577371e-11 -10.017172 0 Loop time of 2.48344 on 1 procs for 355 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 = -10.0171715248 -10.0171715259 -10.0171715259 Force two-norm initial, final = 0.000130076 2.33001e-10 Force max component initial, final = 0.000114738 4.83521e-11 Final line search alpha, max atom move = 0.5 2.4176e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4094 | 2.4094 | 2.4094 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Other | | 0.0553 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -10.01717 -10.01717 0.0051009439 -0.0028982362 0.0057067258 0.012494342 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -10.01717 -10.01717 0.0051009439 -0.0028982362 0.0057067258 0.012494342 -10.01717 0 6900 -10.01717 -10.01717 -0.00057361483 -0.0002317541 -0.00098649129 -0.00050259911 -10.01717 0 7000 -10.01717 -10.01717 -2.3073981e-07 -4.5467739e-06 4.1809679e-06 -3.2641349e-07 -10.01717 0 7100 -10.01717 -10.01717 3.2523087e-07 3.0117886e-07 1.150005e-07 5.5951324e-07 -10.01717 0 7114 -10.01717 -10.01717 -7.1174502e-11 -2.6659775e-08 2.5918581e-08 5.2766957e-10 -10.01717 0 Loop time of 1.76354 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171697112 -10.0171697113 -10.0171697113 Force two-norm initial, final = 3.78187e-05 1.85501e-10 Force max component initial, final = 3.27366e-05 6.98516e-11 Final line search alpha, max atom move = 1 6.98516e-11 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 0.73 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Other | | 0.03893 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7114 -10.017174 -10.017174 -0.0067044727 0.0051410821 -0.0064512788 -0.018803221 -10.017174 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 7114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7114 -10.017174 -10.017174 -0.0067044727 0.0051410821 -0.0064512788 -0.018803221 -10.017174 0 7200 -10.017174 -10.017174 5.5842249e-07 1.8869186e-06 -6.5515397e-05 6.5303746e-05 -10.017174 0 7300 -10.017174 -10.017174 -2.4585451e-05 -2.1114676e-05 -2.087678e-05 -3.1764898e-05 -10.017174 0 7400 -10.017174 -10.017174 1.0013575e-07 1.7302654e-07 3.6552127e-07 -2.3814055e-07 -10.017174 0 7500 -10.017174 -10.017174 4.9825844e-10 2.3488573e-10 -7.9091779e-10 2.0508074e-09 -10.017174 0 7600 -10.017174 -10.017174 2.5243668e-10 1.7451053e-09 -1.2697167e-09 2.8192141e-10 -10.017174 0 7658 -10.017174 -10.017174 1.9878136e-10 1.2366472e-10 2.9030987e-10 1.8236951e-10 -10.017174 0 Loop time of 3.81309 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171738672 -10.0171738674 -10.0171738674 Force two-norm initial, final = 5.46631e-05 9.57791e-13 Force max component initial, final = 4.92666e-05 7.60644e-13 Final line search alpha, max atom move = 1 7.60644e-13 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7001 | 3.7001 | 3.7001 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.02 Other | | 0.08437 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7658 -10.017171 -10.017171 0.0048281808 -0.0035757101 0.0047457443 0.013314508 -10.017171 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 7658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7658 -10.017171 -10.017171 0.0048281808 -0.0035757101 0.0047457443 0.013314508 -10.017171 0 7700 -10.017171 -10.017171 0.00010372026 0.00059662159 5.1843277e-05 -0.0003373041 -10.017171 0 7800 -10.017171 -10.017171 -2.4006697e-05 -6.8022608e-05 -7.0575712e-05 6.6578229e-05 -10.017171 0 7900 -10.017171 -10.017171 4.6741737e-07 2.5199089e-07 3.1875881e-06 -2.0373269e-06 -10.017171 0 8000 -10.017171 -10.017171 1.6835509e-07 -6.1014896e-08 -2.3462244e-07 8.0070261e-07 -10.017171 0 8013 -10.017171 -10.017171 -1.4358507e-09 1.5840468e-10 -1.4935383e-09 -2.9724184e-09 -10.017171 0 Loop time of 2.43816 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.017171043 -10.0171710431 -10.0171710431 Force two-norm initial, final = 3.88645e-05 2.22314e-10 Force max component initial, final = 3.48855e-05 4.7936e-11 Final line search alpha, max atom move = 0.5 2.3968e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.74 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.02 Other | | 0.05383 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8013 -10.01717 -10.01717 0.00187672 -0.0015657558 0.0017060467 0.005489869 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8013 -10.01717 -10.01717 0.00187672 -0.0015657558 0.0017060467 0.005489869 -10.01717 0 8037 -10.01717 -10.01717 -3.7408983e-07 4.9923592e-06 -9.1398065e-06 3.0251777e-06 -10.01717 0 Loop time of 0.177661 on 1 procs for 24 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171697113 -10.0171697113 -10.0171697113 Force two-norm initial, final = 1.58162e-05 2.38855e-07 Force max component initial, final = 1.43841e-05 6.36725e-08 Final line search alpha, max atom move = 0.5 3.18363e-08 Iterations, force evaluations = 24 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17256 | 0.17256 | 0.17256 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.02 Other | | 0.003795 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8037 -10.01717 -10.01717 -0.0010750826 0.00044908272 -0.0013426098 -0.0023317207 -10.01717 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8037 -10.01717 -10.01717 -0.0010750826 0.00044908272 -0.0013426098 -0.0023317207 -10.01717 0 8100 -10.01717 -10.01717 -6.4346787e-05 -0.0001264298 1.1347627e-05 -7.7958186e-05 -10.01717 0 8200 -10.01717 -10.01717 -2.7131877e-07 -1.2925549e-05 1.4018891e-05 -1.9072982e-06 -10.01717 0 8300 -10.01717 -10.01717 9.6410534e-09 6.6324628e-12 2.0110005e-08 8.8065231e-09 -10.01717 0 8341 -10.01717 -10.01717 -5.8559143e-10 3.6810802e-09 -1.8061713e-09 -3.6316832e-09 -10.01717 0 Loop time of 2.17329 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171698723 -10.0171698723 -10.0171698723 Force two-norm initial, final = 7.45648e-06 1.61989e-11 Force max component initial, final = 6.10937e-06 9.64484e-12 Final line search alpha, max atom move = 1 9.64484e-12 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 0.72 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.04775 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8341 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8341 -10.01717 -10.01717 0.00090628946 -0.00047328075 0.0010466842 0.002145465 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8341 -10.01717 -10.01717 0.00090628946 -0.00047328075 0.0010466842 0.002145465 -10.01717 0 8400 -10.01717 -10.01717 0.00013139278 0.00010801011 0.00017591534 0.00011025288 -10.01717 0 8500 -10.01717 -10.01717 6.0102926e-08 3.0950726e-07 2.9828024e-07 -4.2747872e-07 -10.01717 0 8600 -10.01717 -10.01717 2.0436742e-10 2.1754875e-10 2.1947746e-10 1.7607606e-10 -10.01717 0 8602 -10.01717 -10.01717 -6.2957045e-11 -8.4904715e-11 -7.5751655e-11 -2.8214764e-11 -10.01717 0 Loop time of 1.831 on 1 procs for 261 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171696052 -10.0171696052 -10.0171696052 Force two-norm initial, final = 6.57959e-06 6.02169e-13 Force max component initial, final = 5.62136e-06 2.2246e-13 Final line search alpha, max atom move = 0.5 1.1123e-13 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7768 | 1.7768 | 1.7768 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 0.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Other | | 0.04049 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8602 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8602 -10.01717 -10.01717 0.00016843391 2.9182859e-05 0.00028680322 0.00018931564 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8602 -10.01717 -10.01717 0.00016843391 2.9182859e-05 0.00028680322 0.00018931564 -10.01717 0 8617 -10.01717 -10.01717 4.1309633e-06 8.8499531e-06 -1.6315344e-06 5.1744712e-06 -10.01717 0 Loop time of 0.096488 on 1 procs for 15 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171697113 -10.0171697113 -10.0171697113 Force two-norm initial, final = 1.0219e-06 3.87833e-08 Force max component initial, final = 7.51457e-07 2.31879e-08 Final line search alpha, max atom move = 0.5 1.15939e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093671 | 0.093671 | 0.093671 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Other | | 0.002084 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -10.01717 -10.01717 1.214631e-05 -6.854909e-05 -5.0048361e-05 0.00015503638 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8617 -10.01717 -10.01717 1.214631e-05 -6.854909e-05 -5.0048361e-05 0.00015503638 -10.01717 0 8631 -10.01717 -10.01717 -3.3672448e-08 1.5949243e-06 -2.6846143e-07 -1.4274802e-06 -10.01717 0 Loop time of 0.103242 on 1 procs for 14 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171696116 -10.0171696116 -10.0171696116 Force two-norm initial, final = 4.75646e-07 1.50754e-08 Force max component initial, final = 4.06213e-07 4.17888e-09 Final line search alpha, max atom move = 0.5 2.08944e-09 Iterations, force evaluations = 14 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10022 | 0.10022 | 0.10022 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Other | | 0.002225 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8631 -10.01717 -10.01717 -0.0001764821 4.9810525e-05 -0.0002386537 -0.00034060313 -10.01717 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8631 -10.01717 -10.01717 -0.0001764821 4.9810525e-05 -0.0002386537 -0.00034060313 -10.01717 0 8636 -10.01717 -10.01717 -4.0440797e-07 -2.9196672e-07 -6.8750637e-07 -2.3375083e-07 -10.01717 0 Loop time of 0.035948 on 1 procs for 5 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171696052 -10.0171696052 -10.0171696052 Force two-norm initial, final = 1.16098e-06 1.0017e-07 Force max component initial, final = 8.92418e-07 3.40451e-08 Final line search alpha, max atom move = 0.5 1.70226e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034977 | 0.034977 | 0.034977 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.02 Other | | 0.0006981 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8636 -10.01717 -10.01717 -0.00036131441 0.00017353859 -0.00042903999 -0.00082844183 -10.01717 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8636 -10.01717 -10.01717 -0.00036131441 0.00017353859 -0.00042903999 -0.00082844183 -10.01717 0 8670 -10.01717 -10.01717 6.1387861e-05 9.3178065e-05 1.3999489e-05 7.698603e-05 -10.01717 0 Loop time of 0.214535 on 1 procs for 34 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171696921 -10.0171696921 -10.0171696921 Force two-norm initial, final = 2.57782e-06 3.20487e-07 Force max component initial, final = 2.17061e-06 2.44137e-07 Final line search alpha, max atom move = 1 2.44137e-07 Iterations, force evaluations = 34 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20819 | 0.20819 | 0.20819 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Other | | 0.004689 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -10.01717 -10.01717 0.00026490155 -9.4398963e-06 0.00025192306 0.00055222147 -10.01717 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 8670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8670 -10.01717 -10.01717 0.00026490155 -9.4398963e-06 0.00025192306 0.00055222147 -10.01717 0 8700 -10.01717 -10.01717 -4.9229672e-06 -3.0562251e-05 2.0093148e-05 -4.2997988e-06 -10.01717 0 8800 -10.01717 -10.01717 2.0894904e-06 -2.9429806e-06 -5.6291183e-06 1.484057e-05 -10.01717 0 8900 -10.01717 -10.01717 3.4614584e-07 1.0151638e-06 -4.2184961e-06 4.2417698e-06 -10.01717 0 9000 -10.01717 -10.01717 -4.5573791e-07 1.1016802e-06 -9.8430193e-07 -1.484592e-06 -10.01717 0 9025 -10.01717 -10.01717 -1.7410469e-09 -1.6528823e-08 -8.4895283e-09 1.9795211e-08 -10.01717 0 Loop time of 2.56469 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 = -10.017169637 -10.017169637 -10.017169637 Force two-norm initial, final = 1.63204e-06 1.3846e-09 Force max component initial, final = 1.44688e-06 2.67591e-10 Final line search alpha, max atom move = 0.5 1.33795e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4883 | 2.4883 | 2.4883 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 0.74 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.01 Other | | 0.05708 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -10.01717 -10.01717 0.00015739647 -7.1230387e-05 0.00019042287 0.00035299691 -10.01717 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -10.01717 -10.01717 0.00015739647 -7.1230387e-05 0.00019042287 0.00035299691 -10.01717 0 9043 -10.01717 -10.01717 4.4777366e-06 1.0224458e-05 8.9600694e-06 -5.7513175e-06 -10.01717 0 Loop time of 0.125376 on 1 procs for 18 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171696052 -10.0171696052 -10.0171696052 Force two-norm initial, final = 1.10821e-06 4.79203e-08 Force max component initial, final = 9.24892e-07 2.67892e-08 Final line search alpha, max atom move = 0.5 1.33946e-08 Iterations, force evaluations = 18 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12177 | 0.12177 | 0.12177 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.01 Other | | 0.002664 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9043 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9043 -10.01717 -10.01717 0.00011576019 -2.9585424e-05 0.00015189917 0.00022496681 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 9043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9043 -10.01717 -10.01717 0.00011576019 -2.9585424e-05 0.00015189917 0.00022496681 -10.01717 0 9070 -10.01717 -10.01717 -1.2656688e-08 -1.6811088e-07 1.2047693e-07 9.6638932e-09 -10.01717 0 Loop time of 0.164167 on 1 procs for 27 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171695968 -10.0171695968 -10.0171695968 Force two-norm initial, final = 7.48627e-07 1.83833e-08 Force max component initial, final = 5.89438e-07 4.0378e-09 Final line search alpha, max atom move = 0.5 2.0189e-09 Iterations, force evaluations = 27 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15935 | 0.15935 | 0.15935 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.02 Other | | 0.003565 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9070 -10.01717 -10.01717 6.5153835e-05 -8.5741477e-06 9.5567293e-05 0.00010846836 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 9070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9070 -10.01717 -10.01717 6.5153835e-05 -8.5741477e-06 9.5567293e-05 0.00010846836 -10.01717 0 9100 -10.01717 -10.01717 2.2781009e-05 1.4856962e-05 -7.5603297e-06 6.1046394e-05 -10.01717 0 9200 -10.01717 -10.01717 -3.2748011e-06 -3.3111111e-06 -4.540925e-06 -1.9723671e-06 -10.01717 0 9300 -10.01717 -10.01717 1.3029966e-08 1.2586148e-07 -1.0668954e-07 1.9917966e-08 -10.01717 0 9400 -10.01717 -10.01717 1.4220906e-09 1.5883325e-09 2.2121135e-09 4.6582594e-10 -10.01717 0 9467 -10.01717 -10.01717 5.6645795e-12 3.6920067e-12 6.1577419e-12 7.1439898e-12 -10.01717 0 Loop time of 2.78208 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171696116 -10.0171696116 -10.0171696116 Force two-norm initial, final = 4.08403e-07 1.52023e-13 Force max component initial, final = 2.84199e-07 3.16574e-14 Final line search alpha, max atom move = 1 3.16574e-14 Iterations, force evaluations = 397 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6994 | 2.6994 | 2.6994 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 0.73 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.02 Other | | 0.0618 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9467 -10.01717 -10.01717 -2.6818703e-05 2.7753057e-07 -4.1786817e-05 -3.8946822e-05 -10.01717 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 9467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9467 -10.01717 -10.01717 -2.6818703e-05 2.7753057e-07 -4.1786817e-05 -3.8946822e-05 -10.01717 0 9472 -10.01717 -10.01717 -7.2883449e-09 -6.2896646e-09 -7.1300619e-08 5.5725248e-08 -10.01717 0 Loop time of 0.0424011 on 1 procs for 5 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171696013 -10.0171696013 -10.0171696013 Force two-norm initial, final = 1.64589e-07 1.6089e-08 Force max component initial, final = 1.09486e-07 5.34266e-09 Final line search alpha, max atom move = 0.5 2.67133e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041328 | 0.041328 | 0.041328 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.02 Other | | 0.0007732 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9472 -10.01717 -10.01717 -3.8354975e-05 8.1221689e-06 -5.3731156e-05 -6.9455938e-05 -10.01717 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 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 : 9472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9472 -10.01717 -10.01717 -3.8354975e-05 8.1221689e-06 -5.3731156e-05 -6.9455938e-05 -10.01717 0 9477 -10.01717 -10.01717 -1.9769011e-08 1.9962494e-08 -1.3639353e-07 5.7124006e-08 -10.01717 0 Loop time of 0.0419679 on 1 procs for 5 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0171695968 -10.0171695968 -10.0171695968 Force two-norm initial, final = 2.47347e-07 2.93813e-08 Force max component initial, final = 1.81982e-07 1.03334e-08 Final line search alpha, max atom move = 0.5 5.16669e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040844 | 0.040844 | 0.040844 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01 Other | | 0.0008276 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48493 ave 48493 max 48493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48493 Ave neighs/atom = 418.043 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (6.42808 3.71126 175.753) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57078 7.42251 9.09068 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.8429166 -9.8429166 338.66533 -26.728977 -26.728977 1069.4539 -9.8429166 0 100 -9.9949729 -9.9949729 -4.1571995 -1.7732422 2.8420534 -13.54041 -9.9949729 0 200 -9.9959271 -9.9959271 -8.1534724 -7.9034084 1.0809019 -17.637911 -9.9959271 0 300 -9.9961122 -9.9961122 1.7649063 2.0316007 1.1958655 2.0672527 -9.9961122 0 400 -9.996124 -9.996124 0.13903023 -0.044247772 -0.015199133 0.4765376 -9.996124 0 500 -9.9961261 -9.9961261 0.24036569 0.15231361 0.058727514 0.51005594 -9.9961261 0 600 -9.9961267 -9.9961267 0.025547535 0.0045512562 -0.023153575 0.095244924 -9.9961267 0 700 -9.9961268 -9.9961268 0.00617254 -0.0049929054 -0.016362229 0.039872755 -9.9961268 0 800 -9.9995861 -9.9995861 45.755173 35.939546 43.301068 58.024905 -9.9995861 0 900 -10.021702 -10.021702 -7.3184673 -13.974725 -14.158325 6.1776476 -10.021702 0 1000 -10.0275 -10.0275 -0.94778042 0.093588259 -0.37852282 -2.5584067 -10.0275 0 1100 -10.029682 -10.029682 0.73601688 1.283979 -3.9431304 4.8672021 -10.029682 0 1200 -10.030926 -10.030926 1.4460116 1.3382398 2.3545626 0.64523234 -10.030926 0 1300 -10.031805 -10.031805 5.9849688 -6.2797464 13.593825 10.640827 -10.031805 0 1400 -10.032468 -10.032468 0.39372084 1.3101814 0.2395332 -0.36855204 -10.032468 0 1500 -10.032477 -10.032477 0.39256195 0.57238148 0.4299988 0.17530559 -10.032477 0 1600 -10.032483 -10.032483 0.38265747 0.59638875 0.40516328 0.14642038 -10.032483 0 1700 -10.032489 -10.032489 0.47545135 0.4048051 0.68437132 0.33717763 -10.032489 0 1800 -10.032502 -10.032502 -0.12297973 -0.089893891 -0.31039356 0.031348252 -10.032502 0 1900 -10.032509 -10.032509 0.0071677415 -0.25160713 0.13182056 0.1412898 -10.032509 0 2000 -10.032509 -10.032509 -0.074755662 -0.040968099 0.03211913 -0.21541802 -10.032509 0 2100 -10.032511 -10.032511 0.086300227 -0.07992772 0.26280247 0.076025934 -10.032511 0 2200 -10.032512 -10.032512 -0.0044885709 -0.015766689 0.034176824 -0.031875847 -10.032512 0 2300 -10.032512 -10.032512 0.034270438 0.016962486 0.029082576 0.056766253 -10.032512 0 2400 -10.032512 -10.032512 -0.0087179365 -0.0097965041 -0.01785972 0.0015024142 -10.032512 0 2500 -10.032512 -10.032512 -0.00019632747 -0.012287831 0.0018562039 0.0098426448 -10.032512 0 2600 -10.032512 -10.032512 -0.003923569 -0.0066397427 -0.0054611354 0.00033017101 -10.032512 0 2700 -10.032512 -10.032512 -0.0017771796 -0.00072400106 -0.0021118092 -0.0024957286 -10.032512 0 2800 -10.032512 -10.032512 -0.00027534286 0.00057124647 0.001090603 -0.0024878781 -10.032512 0 2900 -10.032512 -10.032512 -0.0001740033 0.0007983752 -0.0011251174 -0.00019526769 -10.032512 0 2979 -10.032512 -10.032512 -0.00016495068 0.00044346581 -0.00076461384 -0.000173704 -10.032512 0 Loop time of 21.5625 on 1 procs for 2979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84291656638 -10.032512455 -10.032512455 Force two-norm initial, final = 2.94859 2.74055e-06 Force max component initial, final = 2.79871 1.99675e-06 Final line search alpha, max atom move = 1 1.99675e-06 Iterations, force evaluations = 2979 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 94.61 Neigh | 0.5045 | 0.5045 | 0.5045 | 0.0 | 2.34 Comm | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.88 Output | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4677 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 418.862 Neighbor list builds = 508 Dangerous builds = 297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2979 -9.8418022 -9.8418022 336.97097 70.357991 -120.90271 1061.4576 -9.8418022 0 3000 -9.9849469 -9.9849469 28.246601 16.65472 -19.10673 87.191813 -9.9849469 0 3100 -9.9922008 -9.9922008 -0.68312631 2.4256561 -5.2020495 0.72701448 -9.9922008 0 3200 -9.9931573 -9.9931573 1.0480452 6.6331454 2.8130287 -6.3020385 -9.9931573 0 3300 -9.9987324 -9.9987324 -12.695304 -19.512136 -5.7345686 -12.839208 -9.9987324 0 3400 -10.022855 -10.022855 -17.030545 -56.357691 -16.344547 21.610603 -10.022855 0 3500 -10.029071 -10.029071 -2.1430179 -2.6692179 -2.177182 -1.5826537 -10.029071 0 3600 -10.032184 -10.032184 -0.74782669 -1.2186843 -0.58552794 -0.43926782 -10.032184 0 3700 -10.032922 -10.032922 -0.036769265 -3.7917895 7.2337579 -3.5522762 -10.032922 0 3800 -10.033513 -10.033513 -1.2879895 -1.0564526 0.065203556 -2.8727195 -10.033513 0 3900 -10.033874 -10.033874 1.1808798 0.23040261 -0.18315578 3.4953927 -10.033874 0 4000 -10.03433 -10.03433 0.19068812 -0.15076602 0.58274386 0.14008651 -10.03433 0 4100 -10.034454 -10.034454 2.9305906 0.83114134 3.4604718 4.5001586 -10.034454 0 4200 -10.034747 -10.034747 0.17271366 -0.19491177 0.31452488 0.39852787 -10.034747 0 4300 -10.034777 -10.034777 -0.13953485 -0.74357928 0.51099364 -0.18601892 -10.034777 0 4400 -10.034781 -10.034781 0.015557729 -0.037668629 0.14255955 -0.058217731 -10.034781 0 4500 -10.034787 -10.034787 0.01412308 -0.070826739 -0.11153855 0.22473453 -10.034787 0 4600 -10.034792 -10.034792 0.16614371 0.00030556686 0.24432518 0.25380037 -10.034792 0 4700 -10.034793 -10.034793 -0.031259299 -0.11957385 0.15207442 -0.12627847 -10.034793 0 4800 -10.034793 -10.034793 0.080910396 0.1262701 0.024110864 0.09235022 -10.034793 0 4900 -10.034793 -10.034793 0.0057155643 0.0093563948 0.011974351 -0.004184053 -10.034793 0 5000 -10.034793 -10.034793 -0.017195902 -0.030754184 0.026373363 -0.047206886 -10.034793 0 5100 -10.034793 -10.034793 0.00016256097 -0.0041537366 0.0072674132 -0.0026259937 -10.034793 0 5200 -10.034793 -10.034793 -0.0029382112 0.004469713 -0.0025673462 -0.010717 -10.034793 0 5300 -10.034793 -10.034793 0.00053420488 0.00042890469 -0.00033448573 0.0015081957 -10.034793 0 5400 -10.034793 -10.034793 -0.0010075635 -0.00098326412 -0.00053742889 -0.0015019976 -10.034793 0 5500 -10.034793 -10.034793 -0.00029607222 -0.00051191682 -1.3901922e-05 -0.00036239791 -10.034793 0 5600 -10.034793 -10.034793 3.4294168e-05 -0.00028561069 0.00038727746 1.2157295e-06 -10.034793 0 5700 -10.034793 -10.034793 0.00016988523 0.00015348777 0.00017814215 0.00017802578 -10.034793 0 5795 -10.034793 -10.034793 8.2418184e-06 1.5857022e-05 2.462184e-05 -1.5753407e-05 -10.034793 0 Loop time of 20.4246 on 1 procs for 2816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.84180220572 -10.0347934404 -10.0347934404 Force two-norm initial, final = 2.94616 1.00437e-07 Force max component initial, final = 2.77817 6.45794e-08 Final line search alpha, max atom move = 1 6.45794e-08 Iterations, force evaluations = 2816 5616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.264 | 19.264 | 19.264 | 0.0 | 94.32 Neigh | 0.54192 | 0.54192 | 0.54192 | 0.0 | 2.65 Comm | 0.18182 | 0.18182 | 0.18182 | 0.0 | 0.89 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4357 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 558 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 : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -10.035056 -10.035056 0.53152214 0.71797378 0.71954777 0.15704487 -10.035056 0 5800 -10.035056 -10.035056 0.00053731343 0.0032612854 -0.0019728264 0.00032348125 -10.035056 0 5900 -10.035056 -10.035056 0.00074839122 0.0012184103 0.00049520679 0.00053155658 -10.035056 0 6000 -10.035056 -10.035056 -3.2170913e-08 -6.6749934e-05 3.1673402e-06 6.3486081e-05 -10.035056 0 6100 -10.035056 -10.035056 -1.8689677e-05 -1.2018497e-05 -1.8793552e-05 -2.5256984e-05 -10.035056 0 6200 -10.035056 -10.035056 1.8070841e-07 1.0091635e-06 -1.4455595e-09 -4.6559274e-07 -10.035056 0 6217 -10.035056 -10.035056 3.0492941e-08 6.4277704e-08 7.3818981e-09 1.9819219e-08 -10.035056 0 Loop time of 2.90768 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0350558446 -10.0350558645 -10.0350558645 Force two-norm initial, final = 0.00269182 2.36582e-10 Force max component initial, final = 0.00188305 1.68215e-10 Final line search alpha, max atom move = 0.5 8.41077e-11 Iterations, force evaluations = 422 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8221 | 2.8221 | 2.8221 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.73 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.02 Other | | 0.06379 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6217 -10.011911 -10.011911 44.654615 -52.509284 70.285297 116.18783 -10.011911 0 6300 -10.017237 -10.017237 -0.61176518 -0.84133259 -0.46448115 -0.52948179 -10.017237 0 6400 -10.017308 -10.017308 0.22741524 0.28033175 0.20900204 0.19291192 -10.017308 0 6500 -10.017309 -10.017309 -0.029931238 0.16057751 -0.13720783 -0.11316339 -10.017309 0 6600 -10.017309 -10.017309 -0.016095823 -0.023767757 -0.0047383731 -0.019781338 -10.017309 0 6700 -10.017309 -10.017309 -0.0046984814 -0.0059328295 0.017830623 -0.025993238 -10.017309 0 6800 -10.017309 -10.017309 -0.0007468597 -0.0043672373 -0.00021163898 0.0023382972 -10.017309 0 6900 -10.017309 -10.017309 -0.00041066929 -0.00020253902 -0.0011901458 0.00016067695 -10.017309 0 7000 -10.017309 -10.017309 -1.5653228e-05 -4.2222825e-05 -4.3280661e-05 3.8543801e-05 -10.017309 0 7100 -10.017309 -10.017309 -1.3280795e-07 3.3182949e-07 3.0977456e-07 -1.0400279e-06 -10.017309 0 7200 -10.017309 -10.017309 9.690266e-10 1.1658611e-09 1.0512153e-09 6.9000333e-10 -10.017309 0 7244 -10.017309 -10.017309 -5.4674266e-11 -5.0436139e-11 -4.4273071e-11 -6.9313589e-11 -10.017309 0 Loop time of 7.23688 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 = -10.011910809 -10.0173093136 -10.0173093136 Force two-norm initial, final = 0.387412 2.85811e-13 Force max component initial, final = 0.304068 1.81348e-13 Final line search alpha, max atom move = 1 1.81348e-13 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9595 | 6.9595 | 6.9595 | 0.0 | 96.17 Neigh | 0.060725 | 0.060725 | 0.060725 | 0.0 | 0.84 Comm | 0.05674 | 0.05674 | 0.05674 | 0.0 | 0.78 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.1585 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7244 -10.017301 -10.017301 0.01747333 -0.011943518 0.018016812 0.046346694 -10.017301 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7244 -10.017301 -10.017301 0.01747333 -0.011943518 0.018016812 0.046346694 -10.017301 0 7300 -10.017301 -10.017301 0.0003825278 0.00043215267 0.00082998618 -0.00011455546 -10.017301 0 7400 -10.017301 -10.017301 -7.9003856e-06 -1.4150953e-05 -2.4921455e-05 1.5371252e-05 -10.017301 0 7500 -10.017301 -10.017301 1.4058034e-06 2.7648777e-06 1.2191676e-06 2.3336486e-07 -10.017301 0 7600 -10.017301 -10.017301 1.608595e-07 1.6400689e-07 1.6211024e-07 1.5646135e-07 -10.017301 0 7700 -10.017301 -10.017301 -3.9962135e-09 -2.7788711e-09 -2.9761459e-09 -6.2336236e-09 -10.017301 0 7743 -10.017301 -10.017301 7.9779936e-09 6.7502701e-09 6.6148559e-09 1.0568855e-08 -10.017301 0 Loop time of 3.3305 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0173006525 -10.0173006537 -10.0173006537 Force two-norm initial, final = 0.000136813 3.7312e-11 Force max component initial, final = 0.000121435 2.76919e-11 Final line search alpha, max atom move = 1 2.76919e-11 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2309 | 3.2309 | 3.2309 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024819 | 0.024819 | 0.024819 | 0.0 | 0.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.02 Other | | 0.07411 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -10.017298 -10.017298 0.0056719079 -0.0039052969 0.0058620385 0.015058982 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -10.017298 -10.017298 0.0056719079 -0.0039052969 0.0058620385 0.015058982 -10.017298 0 7765 -10.017298 -10.017298 -6.4913257e-05 -0.00018918891 0.00010595575 -0.00011150661 -10.017298 0 Loop time of 0.142409 on 1 procs for 22 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.017297962 -10.0172979621 -10.0172979621 Force two-norm initial, final = 4.45197e-05 1.065e-06 Force max component initial, final = 3.94566e-05 4.95702e-07 Final line search alpha, max atom move = 0.5 2.47851e-07 Iterations, force evaluations = 22 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13824 | 0.13824 | 0.13824 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.02 Other | | 0.003089 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7765 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7765 -10.017301 -10.017301 -0.0061942552 0.0039416484 -0.0061843728 -0.016340041 -10.017301 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7765 -10.017301 -10.017301 -0.0061942552 0.0039416484 -0.0061843728 -0.016340041 -10.017301 0 7787 -10.017301 -10.017301 4.6455438e-06 -6.6775644e-06 -2.8022625e-05 4.8636821e-05 -10.017301 0 Loop time of 0.16356 on 1 procs for 22 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0173012395 -10.0173012396 -10.0173012396 Force two-norm initial, final = 4.78601e-05 4.2732e-07 Force max component initial, final = 4.28132e-05 1.27435e-07 Final line search alpha, max atom move = 0.5 6.37177e-08 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15867 | 0.15867 | 0.15867 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Other | | 0.003648 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7787 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7787 -10.017299 -10.017299 0.0045446731 -0.0030768001 0.0046364596 0.01207436 -10.017299 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7787 -10.017299 -10.017299 0.0045446731 -0.0030768001 0.0046364596 0.01207436 -10.017299 0 7799 -10.017299 -10.017299 1.0800576e-05 -0.00014086891 -9.4511421e-05 0.00026778206 -10.017299 0 Loop time of 0.0825191 on 1 procs for 12 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 = -10.0172988547 -10.0172988548 -10.0172988548 Force two-norm initial, final = 3.5529e-05 1.26031e-06 Force max component initial, final = 3.16365e-05 7.01626e-07 Final line search alpha, max atom move = 0.5 3.50813e-07 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080128 | 0.080128 | 0.080128 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Other | | 0.001768 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7799 -10.017298 -10.017298 0.0016004699 -0.0012018595 0.0015317552 0.0044715139 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7799 -10.017298 -10.017298 0.0016004699 -0.0012018595 0.0015317552 0.0044715139 -10.017298 0 7800 -10.017298 -10.017298 -0.00086189462 -0.0015464374 -0.00065233057 -0.00038691592 -10.017298 0 7830 -10.017298 -10.017298 -3.7180661e-05 5.3019792e-05 -0.00013328412 -3.1277649e-05 -10.017298 0 Loop time of 0.209999 on 1 procs for 31 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979621 -10.0172979621 -10.0172979621 Force two-norm initial, final = 1.30119e-05 5.01577e-07 Force max component initial, final = 1.1716e-05 3.49223e-07 Final line search alpha, max atom move = 0.5 1.74612e-07 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20393 | 0.20393 | 0.20393 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.75 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.01 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.02 Other | | 0.004452 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7830 -10.017299 -10.017299 -0.001397877 0.0010010469 -0.0015451044 -0.0036495735 -10.017299 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7830 -10.017299 -10.017299 -0.001397877 0.0010010469 -0.0015451044 -0.0036495735 -10.017299 0 7848 -10.017299 -10.017299 -1.9615308e-07 -8.0146192e-06 9.0677646e-06 -1.6416047e-06 -10.017299 0 Loop time of 0.138381 on 1 procs for 18 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172985618 -10.0172985618 -10.0172985618 Force two-norm initial, final = 1.09552e-05 2.17331e-07 Force max component initial, final = 9.5624e-06 4.99693e-08 Final line search alpha, max atom move = 0.5 2.49847e-08 Iterations, force evaluations = 18 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13442 | 0.13442 | 0.13442 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Other | | 0.002968 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -10.017298 -10.017298 0.0010489584 -0.00073316567 0.0010947534 0.0027852874 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -10.017298 -10.017298 0.0010489584 -0.00073316567 0.0010947534 0.0027852874 -10.017298 0 7859 -10.017298 -10.017298 4.2555639e-06 5.3308067e-06 5.9524285e-06 1.4834565e-06 -10.017298 0 Loop time of 0.0816782 on 1 procs for 11 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172980754 -10.0172980754 -10.0172980754 Force two-norm initial, final = 8.25604e-06 1.971e-07 Force max component initial, final = 7.29784e-06 6.36568e-08 Final line search alpha, max atom move = 0.5 3.18284e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079322 | 0.079322 | 0.079322 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.01 Other | | 0.001751 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -10.017298 -10.017298 0.00031581883 -0.00021756217 0.00033211228 0.00083290636 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7859 -10.017298 -10.017298 0.00031581883 -0.00021756217 0.00033211228 0.00083290636 -10.017298 0 7864 -10.017298 -10.017298 -1.9582385e-06 -2.117929e-06 -1.0928682e-06 -2.6639182e-06 -10.017298 0 Loop time of 0.038434 on 1 procs for 5 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979621 -10.0172979621 -10.0172979621 Force two-norm initial, final = 2.49469e-06 2.29119e-07 Force max component initial, final = 2.18233e-06 7.26016e-08 Final line search alpha, max atom move = 0.5 3.63008e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037467 | 0.037467 | 0.037467 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.01 Other | | 0.0006845 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7864 -10.017298 -10.017298 -0.00042798819 0.00027724115 -0.00043445261 -0.0011267531 -10.017298 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7864 -10.017298 -10.017298 -0.00042798819 0.00027724115 -0.00043445261 -0.0011267531 -10.017298 0 7875 -10.017298 -10.017298 -5.2163474e-06 -5.9228471e-06 -4.728498e-06 -4.997697e-06 -10.017298 0 Loop time of 0.0843182 on 1 procs for 11 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 = -10.0172982219 -10.0172982219 -10.0172982219 Force two-norm initial, final = 3.31371e-06 8.50832e-08 Force max component initial, final = 2.95225e-06 2.03667e-08 Final line search alpha, max atom move = 0.5 1.01833e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081877 | 0.081877 | 0.081877 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.01 Other | | 0.001831 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7875 -10.017298 -10.017298 0.00029999836 -0.0002083845 0.0003068921 0.00080148748 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7875 -10.017298 -10.017298 0.00029999836 -0.0002083845 0.0003068921 0.00080148748 -10.017298 0 7880 -10.017298 -10.017298 -2.1970088e-06 -2.222829e-06 -1.5244714e-06 -2.843726e-06 -10.017298 0 Loop time of 0.0348499 on 1 procs for 5 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172980454 -10.0172980454 -10.0172980454 Force two-norm initial, final = 2.35929e-06 1.89236e-07 Force max component initial, final = 2.10001e-06 6.61339e-08 Final line search alpha, max atom move = 0.5 3.30669e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03397 | 0.03397 | 0.03397 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.02 Other | | 0.0006256 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7880 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7880 -10.017298 -10.017298 0.00011861934 -7.9121193e-05 0.00012021589 0.00031476332 -10.017298 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7880 -10.017298 -10.017298 0.00011861934 -7.9121193e-05 0.00012021589 0.00031476332 -10.017298 0 7885 -10.017298 -10.017298 -5.5584339e-07 -7.7145685e-07 -2.1929177e-08 -8.7414413e-07 -10.017298 0 Loop time of 0.0343552 on 1 procs for 5 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979621 -10.0172979621 -10.0172979621 Force two-norm initial, final = 9.39211e-07 1.64608e-07 Force max component initial, final = 8.24724e-07 6.01113e-08 Final line search alpha, max atom move = 0.5 3.00556e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033319 | 0.033319 | 0.033319 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.02 Other | | 0.0007293 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -10.017298 -10.017298 -6.4138031e-05 4.7893152e-05 -6.8161452e-05 -0.00017214579 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7885 -10.017298 -10.017298 -6.4138031e-05 4.7893152e-05 -6.8161452e-05 -0.00017214579 -10.017298 0 7890 -10.017298 -10.017298 -4.8636704e-08 3.3722089e-07 -6.551135e-07 1.719825e-07 -10.017298 0 Loop time of 0.0387521 on 1 procs for 5 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979722 -10.0172979722 -10.0172979722 Force two-norm initial, final = 5.49233e-07 1.013e-07 Force max component initial, final = 4.51046e-07 3.0561e-08 Final line search alpha, max atom move = 0.5 1.52805e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037676 | 0.037676 | 0.037676 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.01 Other | | 0.0007877 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7890 -10.017298 -10.017298 5.4792313e-05 -3.969049e-05 5.714969e-05 0.00014691774 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 7890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7890 -10.017298 -10.017298 5.4792313e-05 -3.969049e-05 5.714969e-05 0.00014691774 -10.017298 0 7900 -10.017298 -10.017298 -3.0980822e-05 -4.2436297e-05 3.9644821e-06 -5.447065e-05 -10.017298 0 8000 -10.017298 -10.017298 1.5069977e-07 -4.4958516e-07 -1.9876614e-07 1.1004506e-06 -10.017298 0 8033 -10.017298 -10.017298 -1.266497e-06 1.1142978e-06 -2.4555557e-06 -2.4582332e-06 -10.017298 0 Loop time of 1.0339 on 1 procs for 143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0172979555 -10.0172979555 -10.0172979555 Force two-norm initial, final = 4.60406e-07 9.56853e-09 Force max component initial, final = 3.84945e-07 6.44092e-09 Final line search alpha, max atom move = 1 6.44092e-09 Iterations, force evaluations = 143 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075929 | 0.0075929 | 0.0075929 | 0.0 | 0.73 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Other | | 0.02274 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8033 -10.017298 -10.017298 7.474798e-06 -7.5226447e-06 7.8792276e-06 2.2067811e-05 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 8033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8033 -10.017298 -10.017298 7.474798e-06 -7.5226447e-06 7.8792276e-06 2.2067811e-05 -10.017298 0 8039 -10.017298 -10.017298 -8.0780773e-08 -1.4344511e-07 1.7121312e-08 -1.1601852e-07 -10.017298 0 Loop time of 0.0442162 on 1 procs for 6 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979621 -10.0172979621 -10.0172979621 Force two-norm initial, final = 7.99055e-08 1.14634e-08 Force max component initial, final = 5.78208e-08 3.46214e-09 Final line search alpha, max atom move = 0.5 1.73107e-09 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042912 | 0.042912 | 0.042912 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.01 Other | | 0.0009444 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039 -10.017298 -10.017298 1.3110184e-06 2.5118856e-07 7.8346534e-07 2.8984013e-06 -10.017298 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 8039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039 -10.017298 -10.017298 1.3110184e-06 2.5118856e-07 7.8346534e-07 2.8984013e-06 -10.017298 0 8044 -10.017298 -10.017298 1.4371239e-09 -4.6399745e-07 5.6116532e-07 -9.2856495e-08 -10.017298 0 Loop time of 0.0487759 on 1 procs for 5 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979559 -10.0172979559 -10.0172979559 Force two-norm initial, final = 2.23691e-08 5.52898e-09 Force max component initial, final = 7.75604e-09 1.81949e-09 Final line search alpha, max atom move = 0.5 9.09745e-10 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047474 | 0.047474 | 0.047474 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.02 Other | | 0.0009573 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8044 -10.017298 -10.017298 -1.0131653e-05 7.778303e-06 -1.0539958e-05 -2.7633302e-05 -10.017298 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 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 : 8044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8044 -10.017298 -10.017298 -1.0131653e-05 7.778303e-06 -1.0539958e-05 -2.7633302e-05 -10.017298 0 8049 -10.017298 -10.017298 -2.0981437e-09 2.1861747e-08 -4.0337762e-08 1.2181585e-08 -10.017298 0 Loop time of 0.0445249 on 1 procs for 5 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0172979555 -10.0172979555 -10.0172979555 Force two-norm initial, final = 8.55363e-08 9.50588e-09 Force max component initial, final = 7.24031e-08 2.4326e-09 Final line search alpha, max atom move = 0.5 1.2163e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043311 | 0.043311 | 0.043311 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.02 Other | | 0.0008862 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:57 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 ***********************************************************